blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.1 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5310.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3034.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00000 G MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446562 -3.2446486 -3.2397237 -3.2397057 -3.2142452 -3.2142204 -1.9877505 -1.9874307 -1.9839651 -1.9835343 -1.9834141 -1.9833890 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771838 -1.9771042 -1.9768814 -1.9766405 -1.9749847 -1.9743678 -1.9733395 -1.9728597 -0.4316691 -0.2458497 -0.1726615 -0.1375032 0.1669328 0.2360081 0.3284333 0.3652458 0.3895662 0.4289756 0.5073124 0.5345246 0.5447924 0.5459461 0.5822388 0.6096775 0.6101872 0.6156724 0.7444366 0.8075709 0.9348973 0.9741361 0.9750754 0.9879360 1.0928774 1.0976365 1.1206338 1.2480804 1.2864316 1.4363164 1.4382560 1.4820317 1.4910960 1.5164449 1.5634593 1.5743499 1.6125953 1.6379488 1.6725329 1.6858292 1.7096423 1.8102287 1.8250380 1.8469446 1.8596195 1.8684399 1.8799766 1.9446518 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5310.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3267.815 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00055 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446562 -3.2446486 -3.2397237 -3.2397057 -3.2142452 -3.2142204 -1.9877505 -1.9874307 -1.9839651 -1.9835343 -1.9834141 -1.9833890 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771838 -1.9771042 -1.9768814 -1.9766405 -1.9749847 -1.9743678 -1.9733395 -1.9728597 -0.4316687 -0.2458494 -0.1726612 -0.1375029 0.1669332 0.2360084 0.3284334 0.3652461 0.3895663 0.4289758 0.5073122 0.5345246 0.5447924 0.5459461 0.5822388 0.6096772 0.6101871 0.6156722 0.7444364 0.8075678 0.9348972 0.9741287 0.9750758 0.9879402 1.0928752 1.0976355 1.1206295 1.2480848 1.2864312 1.4363209 1.4382587 1.4820347 1.4910958 1.5164472 1.5634576 1.5743456 1.6125959 1.6379487 1.6725317 1.6858283 1.7096420 1.8101896 1.8250313 1.8469850 1.8594912 1.8685690 1.8799841 1.9446562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6372.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3267.815 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00110 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446562 -3.2446487 -3.2397237 -3.2397057 -3.2142452 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833890 -1.9816215 -1.9813438 -1.9779911 -1.9778607 -1.9777527 -1.9775147 -1.9771838 -1.9771042 -1.9768814 -1.9766405 -1.9749847 -1.9743678 -1.9733395 -1.9728597 -0.4316676 -0.2458484 -0.1726602 -0.1375020 0.1669345 0.2360094 0.3284336 0.3652472 0.3895667 0.4289762 0.5073116 0.5345246 0.5447922 0.5459459 0.5822387 0.6096762 0.6101869 0.6156716 0.7444359 0.8075586 0.9348970 0.9741068 0.9750770 0.9879528 1.0928688 1.0976325 1.1206165 1.2480978 1.2864297 1.4363342 1.4382669 1.4820440 1.4910950 1.5164541 1.5634524 1.5743326 1.6125975 1.6379486 1.6725280 1.6858257 1.7096412 1.8100730 1.8250112 1.8471056 1.8591263 1.8689359 1.8800068 1.9446697 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5310.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3267.815 Mflops Seclr4(Backtransform (CPU)) : 0.010 886.329 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00165 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446563 -3.2446487 -3.2397237 -3.2397056 -3.2142452 -3.2142204 -1.9877505 -1.9874306 -1.9839652 -1.9835344 -1.9834140 -1.9833889 -1.9816215 -1.9813438 -1.9779911 -1.9778607 -1.9777528 -1.9775147 -1.9771838 -1.9771042 -1.9768814 -1.9766404 -1.9749847 -1.9743678 -1.9733395 -1.9728597 -0.4316657 -0.2458468 -0.1726586 -0.1375006 0.1669365 0.2360111 0.3284341 0.3652489 0.3895673 0.4289770 0.5073105 0.5345245 0.5447919 0.5459456 0.5822386 0.6096745 0.6101866 0.6156707 0.7444350 0.8075433 0.9348967 0.9740703 0.9750791 0.9879738 1.0928580 1.0976275 1.1205950 1.2481196 1.2864273 1.4363565 1.4382807 1.4820594 1.4910937 1.5164657 1.5634437 1.5743109 1.6126002 1.6379484 1.6725217 1.6858215 1.7096398 1.8098802 1.8249776 1.8473050 1.8585724 1.8694933 1.8800445 1.9446922 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5310.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3267.815 Mflops Seclr4(Backtransform (CPU)) : 0.010 886.329 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00220 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446564 -3.2446488 -3.2397237 -3.2397056 -3.2142452 -3.2142204 -1.9877504 -1.9874305 -1.9839652 -1.9835344 -1.9834139 -1.9833888 -1.9816215 -1.9813438 -1.9779911 -1.9778607 -1.9777528 -1.9775147 -1.9771838 -1.9771041 -1.9768814 -1.9766404 -1.9749847 -1.9743678 -1.9733395 -1.9728597 -0.4316631 -0.2458446 -0.1726564 -0.1374985 0.1669394 0.2360134 0.3284347 0.3652513 0.3895682 0.4289781 0.5073089 0.5345245 0.5447915 0.5459451 0.5822385 0.6096721 0.6101862 0.6156693 0.7444337 0.8075218 0.9348962 0.9740194 0.9750820 0.9880030 1.0928428 1.0976206 1.1205649 1.2481501 1.2864239 1.4363877 1.4382999 1.4820810 1.4910919 1.5164818 1.5634316 1.5742807 1.6126040 1.6379480 1.6725128 1.6858158 1.7096378 1.8096138 1.8249307 1.8475808 1.8578807 1.8701898 1.8800972 1.9447237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5310.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3267.815 Mflops Seclr4(Backtransform (CPU)) : 0.010 886.329 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00275 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446565 -3.2446489 -3.2397237 -3.2397056 -3.2142452 -3.2142204 -1.9877503 -1.9874305 -1.9839652 -1.9835344 -1.9834138 -1.9833887 -1.9816216 -1.9813438 -1.9779911 -1.9778608 -1.9777528 -1.9775148 -1.9771838 -1.9771041 -1.9768814 -1.9766404 -1.9749846 -1.9743678 -1.9733395 -1.9728597 -0.4316598 -0.2458417 -0.1726536 -0.1374959 0.1669432 0.2360164 0.3284355 0.3652545 0.3895693 0.4289795 0.5073069 0.5345245 0.5447910 0.5459446 0.5822384 0.6096691 0.6101856 0.6156676 0.7444320 0.8074942 0.9348955 0.9739543 0.9750857 0.9880402 1.0928231 1.0976118 1.1205261 1.2481894 1.2864196 1.4364278 1.4383246 1.4821087 1.4910896 1.5165026 1.5634158 1.5742420 1.6126089 1.6379476 1.6725010 1.6858088 1.7096352 1.8092769 1.8248703 1.8479298 1.8570927 1.8709841 1.8801650 1.9447642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6372.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3267.815 Mflops Seclr4(Backtransform (CPU)) : 0.010 886.329 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00330 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446566 -3.2446491 -3.2397237 -3.2397056 -3.2142452 -3.2142204 -1.9877502 -1.9874304 -1.9839652 -1.9835345 -1.9834137 -1.9833886 -1.9816216 -1.9813439 -1.9779911 -1.9778608 -1.9777528 -1.9775148 -1.9771838 -1.9771041 -1.9768814 -1.9766404 -1.9749846 -1.9743678 -1.9733395 -1.9728597 -0.4316557 -0.2458382 -0.1726501 -0.1374926 0.1669478 0.2360200 0.3284365 0.3652583 0.3895707 0.4289812 0.5073045 0.5345244 0.5447904 0.5459439 0.5822382 0.6096653 0.6101849 0.6156655 0.7444300 0.8074604 0.9348948 0.9738751 0.9750903 0.9880852 1.0927989 1.0976013 1.1204788 1.2482373 1.2864143 1.4364768 1.4383547 1.4821426 1.4910867 1.5165281 1.5633964 1.5741948 1.6126148 1.6379471 1.6724861 1.6858007 1.7096321 1.8088732 1.8247966 1.8483482 1.8562379 1.8718465 1.8802478 1.9448136 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6372.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3034.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00385 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446568 -3.2446492 -3.2397237 -3.2397056 -3.2142452 -3.2142204 -1.9877501 -1.9874302 -1.9839653 -1.9835345 -1.9834135 -1.9833884 -1.9816216 -1.9813439 -1.9779912 -1.9778609 -1.9777529 -1.9775149 -1.9771838 -1.9771040 -1.9768814 -1.9766403 -1.9749846 -1.9743678 -1.9733395 -1.9728597 -0.4316508 -0.2458341 -0.1726459 -0.1374888 0.1669532 0.2360243 0.3284376 0.3652628 0.3895723 0.4289832 0.5073016 0.5345244 0.5447896 0.5459431 0.5822380 0.6096609 0.6101841 0.6156630 0.7444276 0.8074206 0.9348939 0.9737823 0.9750957 0.9881378 1.0927700 1.0975892 1.1204228 1.2482939 1.2864081 1.4365347 1.4383903 1.4821826 1.4910833 1.5165581 1.5633733 1.5741394 1.6126218 1.6379465 1.6724678 1.6857917 1.7096284 1.8084069 1.8247096 1.8488319 1.8553362 1.8727572 1.8803455 1.9448721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5310.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3034.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00441 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446570 -3.2446494 -3.2397236 -3.2397056 -3.2142451 -3.2142204 -1.9877500 -1.9874301 -1.9839653 -1.9835346 -1.9834133 -1.9833883 -1.9816217 -1.9813439 -1.9779912 -1.9778609 -1.9777529 -1.9775149 -1.9771838 -1.9771040 -1.9768814 -1.9766403 -1.9749846 -1.9743678 -1.9733394 -1.9728597 -0.4316452 -0.2458293 -0.1726412 -0.1374844 0.1669594 0.2360293 0.3284389 0.3652680 0.3895741 0.4289856 0.5072983 0.5345243 0.5447888 0.5459422 0.5822378 0.6096559 0.6101832 0.6156601 0.7444248 0.8073746 0.9348928 0.9736761 0.9751019 0.9881975 1.0927364 1.0975755 1.1203583 1.2483592 1.2864008 1.4366014 1.4384313 1.4822288 1.4910794 1.5165928 1.5633464 1.5740759 1.6126300 1.6379458 1.6724460 1.6857822 1.7096241 1.8078824 1.8246093 1.8493764 1.8544012 1.8737026 1.8804582 1.9449395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10620.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5310.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3267.815 Mflops Seclr4(Backtransform (CPU)) : 0.010 886.329 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00496 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446572 -3.2446497 -3.2397236 -3.2397055 -3.2142451 -3.2142203 -1.9877498 -1.9874299 -1.9839654 -1.9835346 -1.9834131 -1.9833881 -1.9816217 -1.9813440 -1.9779912 -1.9778609 -1.9777530 -1.9775150 -1.9771838 -1.9771039 -1.9768814 -1.9766402 -1.9749846 -1.9743678 -1.9733394 -1.9728597 -0.4316388 -0.2458239 -0.1726358 -0.1374794 0.1669665 0.2360349 0.3284404 0.3652739 0.3895762 0.4289882 0.5072946 0.5345242 0.5447878 0.5459411 0.5822375 0.6096501 0.6101821 0.6156568 0.7444217 0.8073226 0.9348916 0.9735567 0.9751089 0.9882642 1.0926979 1.0975605 1.1202853 1.2484332 1.2863927 1.4366771 1.4384777 1.4822811 1.4910750 1.5166322 1.5633155 1.5740045 1.6126391 1.6379450 1.6724200 1.6857725 1.7096193 1.8073043 1.8244958 1.8499773 1.8534419 1.8746737 1.8805858 1.9450160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5310.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3267.815 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00551 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446575 -3.2446499 -3.2397236 -3.2397055 -3.2142451 -3.2142203 -1.9877496 -1.9874298 -1.9839654 -1.9835347 -1.9834129 -1.9833879 -1.9816217 -1.9813440 -1.9779913 -1.9778610 -1.9777530 -1.9775150 -1.9771838 -1.9771038 -1.9768814 -1.9766402 -1.9749846 -1.9743678 -1.9733394 -1.9728596 -0.4316317 -0.2458178 -0.1726298 -0.1374738 0.1669744 0.2360412 0.3284421 0.3652805 0.3895786 0.4289912 0.5072904 0.5345241 0.5447867 0.5459399 0.5822373 0.6096437 0.6101809 0.6156532 0.7444182 0.8072644 0.9348902 0.9734246 0.9751168 0.9883374 1.0926543 1.0975443 1.1202036 1.2485159 1.2863835 1.4367616 1.4385295 1.4823394 1.4910701 1.5166762 1.5632806 1.5739253 1.6126494 1.6379440 1.6723897 1.6857631 1.7096139 1.8066769 1.8243690 1.8506302 1.8524647 1.8756641 1.8807282 1.9451014 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6372.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3034.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00606 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446577 -3.2446502 -3.2397236 -3.2397055 -3.2142451 -3.2142203 -1.9877494 -1.9874296 -1.9839655 -1.9835348 -1.9834127 -1.9833876 -1.9816218 -1.9813441 -1.9779913 -1.9778611 -1.9777531 -1.9775152 -1.9771837 -1.9771038 -1.9768814 -1.9766401 -1.9749845 -1.9743678 -1.9733394 -1.9728596 -0.4316239 -0.2458112 -0.1726231 -0.1374677 0.1669831 0.2360481 0.3284439 0.3652877 0.3895812 0.4289945 0.5072857 0.5345240 0.5447855 0.5459386 0.5822369 0.6096366 0.6101796 0.6156491 0.7444143 0.8072002 0.9348887 0.9732802 0.9751255 0.9884168 1.0926055 1.0975271 1.1201135 1.2486073 1.2863734 1.4368549 1.4385867 1.4824039 1.4910646 1.5167249 1.5632414 1.5738387 1.6126607 1.6379430 1.6723545 1.6857543 1.7096079 1.8060046 1.8242292 1.8513306 1.8514740 1.8766693 1.8808853 1.9451958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5310.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3034.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00661 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446580 -3.2446505 -3.2397235 -3.2397055 -3.2142451 -3.2142203 -1.9877492 -1.9874294 -1.9839656 -1.9835348 -1.9834124 -1.9833873 -1.9816215 -1.9813442 -1.9779914 -1.9778599 -1.9777532 -1.9774968 -1.9771837 -1.9771037 -1.9768814 -1.9766400 -1.9749845 -1.9743678 -1.9733394 -1.9728596 -0.4316153 -0.2458038 -0.1726158 -0.1374609 0.1669927 0.2360557 0.3284459 0.3652957 0.3895841 0.4289981 0.5072806 0.5345239 0.5447842 0.5459372 0.5822366 0.6096289 0.6101782 0.6156447 0.7444101 0.8071299 0.9348871 0.9731238 0.9751350 0.9885020 1.0925512 1.0975091 1.1200148 1.2487073 1.2863623 1.4369570 1.4386491 1.4824744 1.4910587 1.5167783 1.5631978 1.5737448 1.6126731 1.6379419 1.6723140 1.6857467 1.7096014 1.8052914 1.8240763 1.8504730 1.8520746 1.8776862 1.8810571 1.9452991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6372.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3034.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00716 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252522 -3.2446583 -3.2446508 -3.2397235 -3.2397054 -3.2142450 -3.2142202 -1.9877490 -1.9874291 -1.9839657 -1.9835350 -1.9834121 -1.9833871 -1.9816219 -1.9813442 -1.9779915 -1.9778612 -1.9777533 -1.9775155 -1.9771837 -1.9771036 -1.9768814 -1.9766400 -1.9749845 -1.9743678 -1.9733393 -1.9728596 -0.4316060 -0.2457959 -0.1726079 -0.1374536 0.1670031 0.2360640 0.3284481 0.3653044 0.3895872 0.4290020 0.5072751 0.5345238 0.5447828 0.5459357 0.5822362 0.6096204 0.6101766 0.6156399 0.7444055 0.8070535 0.9348853 0.9729558 0.9751454 0.9885926 1.0924914 1.0974904 1.1199076 1.2488160 1.2863502 1.4370680 1.4387169 1.4825509 1.4910521 1.5168363 1.5631497 1.5736439 1.6126866 1.6379406 1.6722677 1.6857407 1.7095943 1.8045413 1.8239104 1.8494641 1.8528583 1.8787125 1.8812436 1.9454115 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6372.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3034.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 886.329 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00771 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252522 -3.2446587 -3.2446511 -3.2397235 -3.2397054 -3.2142450 -3.2142202 -1.9877487 -1.9874289 -1.9839658 -1.9835351 -1.9834118 -1.9833867 -1.9816220 -1.9813443 -1.9779915 -1.9778616 -1.9777533 -1.9775196 -1.9771837 -1.9771035 -1.9768814 -1.9766399 -1.9749845 -1.9743678 -1.9733393 -1.9728596 -0.4315959 -0.2457873 -0.1725993 -0.1374456 0.1670143 0.2360730 0.3284505 0.3653137 0.3895905 0.4290062 0.5072691 0.5345237 0.5447812 0.5459340 0.5822358 0.6096113 0.6101749 0.6156347 0.7444004 0.8069711 0.9348834 0.9727766 0.9751565 0.9886883 1.0924258 1.0974713 1.1197919 1.2489333 1.2863372 1.4371877 1.4387900 1.4826335 1.4910451 1.5168991 1.5630967 1.5735364 1.6127011 1.6379393 1.6722150 1.6857369 1.7095866 1.8037577 1.8237315 1.8484491 1.8536781 1.8797463 1.8814446 1.9455328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00826 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252521 -3.2446590 -3.2446507 -3.2397233 -3.2397052 -3.2142434 -3.2142201 -1.9877485 -1.9874231 -1.9839658 -1.9835337 -1.9834108 -1.9833851 -1.9816073 -1.9813176 -1.9779766 -1.9778561 -1.9777478 -1.9774953 -1.9771836 -1.9770828 -1.9768762 -1.9766382 -1.9749654 -1.9743667 -1.9733335 -1.9728586 -0.4315850 -0.2457779 -0.1725899 -0.1374370 0.1670264 0.2360826 0.3284531 0.3653246 0.3895941 0.4290131 0.5072629 0.5345240 0.5447814 0.5459363 0.5822380 0.6096024 0.6101794 0.6156456 0.7443955 0.8068830 0.9348816 0.9725868 0.9751685 0.9887890 1.0923556 1.0974522 1.1196679 1.2490592 1.2863235 1.4373166 1.4388682 1.4827225 1.4910381 1.5169677 1.5630394 1.5734281 1.6127168 1.6379386 1.6721554 1.6857373 1.7095788 1.8029448 1.8235519 1.8474305 1.8545308 1.8807872 1.8816601 1.9456635 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00881 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252520 -3.2446594 -3.2446511 -3.2397233 -3.2397052 -3.2142433 -3.2142201 -1.9877482 -1.9874228 -1.9839659 -1.9835338 -1.9834105 -1.9833847 -1.9816073 -1.9813177 -1.9779767 -1.9778560 -1.9777479 -1.9774929 -1.9771836 -1.9770827 -1.9768762 -1.9766381 -1.9749654 -1.9743667 -1.9733335 -1.9728586 -0.4315734 -0.2457681 -0.1725800 -0.1374279 0.1670393 0.2360929 0.3284558 0.3653354 0.3895980 0.4290179 0.5072561 0.5345238 0.5447796 0.5459343 0.5822375 0.6095920 0.6101774 0.6156396 0.7443897 0.8067885 0.9348793 0.9723863 0.9751814 0.9888937 1.0922780 1.0974328 1.1195353 1.2491938 1.2863086 1.4374538 1.4389517 1.4828170 1.4910300 1.5170400 1.5629761 1.5733083 1.6127335 1.6379370 1.6720883 1.6857395 1.7095700 1.8021039 1.8233474 1.8464069 1.8554133 1.8818322 1.8818899 1.9458028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00936 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252520 -3.2446598 -3.2446515 -3.2397232 -3.2397051 -3.2142433 -3.2142200 -1.9877479 -1.9874226 -1.9839660 -1.9835339 -1.9834101 -1.9833844 -1.9816074 -1.9813178 -1.9779767 -1.9778561 -1.9777480 -1.9774918 -1.9771836 -1.9770826 -1.9768762 -1.9766380 -1.9749654 -1.9743667 -1.9733335 -1.9728586 -0.4315611 -0.2457576 -0.1725696 -0.1374182 0.1670530 0.2361038 0.3284587 0.3653468 0.3896021 0.4290231 0.5072487 0.5345237 0.5447778 0.5459323 0.5822370 0.6095808 0.6101753 0.6156333 0.7443835 0.8066881 0.9348769 0.9721758 0.9751950 0.9890022 1.0921939 1.0974137 1.1193943 1.2493370 1.2862926 1.4375998 1.4390403 1.4829174 1.4910214 1.5171170 1.5629073 1.5731829 1.6127512 1.6379353 1.6720131 1.6857456 1.7095606 1.8012385 1.8231302 1.8453803 1.8563230 1.8821340 1.8828816 1.9459510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00991 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252520 -3.2446603 -3.2446519 -3.2397232 -3.2397051 -3.2142433 -3.2142200 -1.9877475 -1.9874223 -1.9839661 -1.9835341 -1.9834097 -1.9833840 -1.9816075 -1.9813179 -1.9779768 -1.9778562 -1.9777481 -1.9774926 -1.9771835 -1.9770825 -1.9768762 -1.9766379 -1.9749654 -1.9743667 -1.9733334 -1.9728586 -0.4315480 -0.2457464 -0.1725585 -0.1374079 0.1670676 0.2361154 0.3284618 0.3653589 0.3896064 0.4290285 0.5072409 0.5345235 0.5447758 0.5459301 0.5822365 0.6095690 0.6101731 0.6156265 0.7443770 0.8065816 0.9348744 0.9719556 0.9752095 0.9891144 1.0921034 1.0973950 1.1192449 1.2494887 1.2862757 1.4377545 1.4391339 1.4830238 1.4910123 1.5171987 1.5628326 1.5730523 1.6127700 1.6379334 1.6719293 1.6857561 1.7095507 1.8003512 1.8229004 1.8443515 1.8572575 1.8823922 1.8839347 1.9461082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4472.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01046 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252519 -3.2446607 -3.2446524 -3.2397231 -3.2397050 -3.2142432 -3.2142200 -1.9877472 -1.9874220 -1.9839663 -1.9835342 -1.9834092 -1.9833835 -1.9816076 -1.9813180 -1.9779769 -1.9778564 -1.9777483 -1.9774933 -1.9771835 -1.9770824 -1.9768762 -1.9766378 -1.9749655 -1.9743667 -1.9733334 -1.9728586 -0.4315342 -0.2457346 -0.1725467 -0.1373971 0.1670830 0.2361276 0.3284650 0.3653717 0.3896110 0.4290343 0.5072327 0.5345233 0.5447737 0.5459278 0.5822359 0.6095565 0.6101708 0.6156194 0.7443700 0.8064692 0.9348716 0.9717260 0.9752248 0.9892298 1.0920061 1.0973770 1.1190872 1.2496490 1.2862578 1.4379178 1.4392327 1.4831360 1.4910026 1.5172853 1.5627519 1.5729170 1.6127898 1.6379314 1.6718364 1.6857717 1.7095401 1.7994440 1.8226581 1.8433210 1.8582145 1.8826646 1.8849908 1.9462743 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01101 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252519 -3.2446612 -3.2446529 -3.2397231 -3.2397050 -3.2142432 -3.2142199 -1.9877468 -1.9874217 -1.9839664 -1.9835344 -1.9834088 -1.9833831 -1.9816077 -1.9813182 -1.9779770 -1.9778565 -1.9777484 -1.9774935 -1.9771835 -1.9770823 -1.9768762 -1.9766377 -1.9749655 -1.9743667 -1.9733334 -1.9728586 -0.4315196 -0.2457222 -0.1725344 -0.1373856 0.1670992 0.2361405 0.3284684 0.3653853 0.3896159 0.4290404 0.5072240 0.5345231 0.5447714 0.5459254 0.5822353 0.6095433 0.6101683 0.6156119 0.7443627 0.8063509 0.9348688 0.9714874 0.9752409 0.9893481 1.0919020 1.0973597 1.1189211 1.2498179 1.2862389 1.4380898 1.4393364 1.4832541 1.4909924 1.5173767 1.5626647 1.5727773 1.6128106 1.6379293 1.6717336 1.6857929 1.7095290 1.7985191 1.8224035 1.8422891 1.8591920 1.8829509 1.8860497 1.9464493 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01156 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252519 -3.2446617 -3.2446534 -3.2397230 -3.2397049 -3.2142431 -3.2142199 -1.9877465 -1.9874213 -1.9839665 -1.9835345 -1.9834083 -1.9833826 -1.9816078 -1.9813183 -1.9779771 -1.9778566 -1.9777485 -1.9774937 -1.9771834 -1.9770822 -1.9768762 -1.9766375 -1.9749655 -1.9743667 -1.9733334 -1.9728586 -0.4315043 -0.2457091 -0.1725213 -0.1373736 0.1671162 0.2361541 0.3284720 0.3653995 0.3896209 0.4290468 0.5072149 0.5345229 0.5447691 0.5459228 0.5822347 0.6095295 0.6101657 0.6156040 0.7443550 0.8062266 0.9348657 0.9712401 0.9752579 0.9894691 1.0917908 1.0973435 1.1187466 1.2499953 1.2862191 1.4382704 1.4394451 1.4833780 1.4909816 1.5174729 1.5625707 1.5726339 1.6128325 1.6379270 1.6716206 1.6858202 1.7095173 1.7975781 1.8221366 1.8412563 1.8601883 1.8832511 1.8871108 1.9466333 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01211 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252518 -3.2446623 -3.2446540 -3.2397229 -3.2397049 -3.2142431 -3.2142198 -1.9877461 -1.9874210 -1.9839667 -1.9835347 -1.9834078 -1.9833822 -1.9816079 -1.9813184 -1.9779772 -1.9778568 -1.9777486 -1.9774939 -1.9771834 -1.9770821 -1.9768762 -1.9766374 -1.9749655 -1.9743667 -1.9733334 -1.9728586 -0.4314883 -0.2456954 -0.1725077 -0.1373609 0.1671341 0.2361683 0.3284758 0.3654144 0.3896263 0.4290535 0.5072053 0.5345227 0.5447666 0.5459202 0.5822340 0.6095150 0.6101630 0.6155957 0.7443468 0.8060965 0.9348625 0.9709844 0.9752757 0.9895923 1.0916724 1.0973285 1.1185639 1.2501813 1.2861982 1.4384596 1.4395587 1.4835076 1.4909704 1.5175739 1.5624695 1.5724871 1.6128555 1.6379245 1.6714968 1.6858541 1.7095051 1.7966226 1.8218575 1.8402230 1.8612018 1.8835650 1.8881740 1.9468263 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01267 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252518 -3.2446629 -3.2446545 -3.2397229 -3.2397048 -3.2142430 -3.2142198 -1.9877457 -1.9874206 -1.9839668 -1.9835349 -1.9834072 -1.9833817 -1.9816080 -1.9813186 -1.9779773 -1.9778569 -1.9777488 -1.9774940 -1.9771834 -1.9770820 -1.9768762 -1.9766373 -1.9749655 -1.9743667 -1.9733333 -1.9728586 -0.4314714 -0.2456811 -0.1724934 -0.1373477 0.1671528 0.2361832 0.3284797 0.3654300 0.3896319 0.4290605 0.5071952 0.5345224 0.5447641 0.5459174 0.5822333 0.6094998 0.6101601 0.6155871 0.7443383 0.8059604 0.9348592 0.9707205 0.9752943 0.9897177 1.0915467 1.0973148 1.1183730 1.2503757 1.2861764 1.4386573 1.4396772 1.4836430 1.4909586 1.5176798 1.5623609 1.5723375 1.6128794 1.6379219 1.6713618 1.6858952 1.7094923 1.7956542 1.8215664 1.8391892 1.8622310 1.8838925 1.8892389 1.9470281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01322 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252517 -3.2446650 -3.2446551 -3.2397231 -3.2397047 -3.2142430 -3.2142200 -1.9877452 -1.9874273 -1.9839778 -1.9835351 -1.9834185 -1.9833811 -1.9816081 -1.9813267 -1.9780042 -1.9778571 -1.9777539 -1.9774942 -1.9771834 -1.9770818 -1.9768762 -1.9766376 -1.9749662 -1.9743666 -1.9733334 -1.9728586 -0.4314539 -0.2456661 -0.1724785 -0.1373341 0.1671724 0.2361988 0.3284838 0.3654436 0.3896377 0.4290673 0.5071847 0.5345173 0.5447614 0.5459029 0.5822293 0.6094805 0.6101571 0.6155781 0.7443293 0.8058186 0.9348556 0.9704485 0.9753137 0.9898438 1.0914135 1.0973023 1.1181738 1.2505787 1.2861535 1.4388636 1.4398004 1.4837829 1.4909462 1.5177907 1.5622444 1.5721855 1.6129038 1.6379191 1.6712096 1.6859427 1.7094789 1.7946606 1.8212633 1.8381553 1.8632602 1.8842248 1.8903052 1.9472387 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01377 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252517 -3.2446657 -3.2446558 -3.2397230 -3.2397047 -3.2142429 -3.2142199 -1.9877448 -1.9874270 -1.9839780 -1.9835352 -1.9834179 -1.9833806 -1.9816082 -1.9813269 -1.9780044 -1.9778572 -1.9777541 -1.9774944 -1.9771834 -1.9770817 -1.9768763 -1.9766374 -1.9749662 -1.9743666 -1.9733334 -1.9728586 -0.4314356 -0.2456505 -0.1724630 -0.1373197 0.1671928 0.2362150 0.3284881 0.3654606 0.3896437 0.4290749 0.5071738 0.5345170 0.5447586 0.5458998 0.5822285 0.6094639 0.6101540 0.6155686 0.7443200 0.8056709 0.9348519 0.9701692 0.9753340 0.9899725 1.0912728 1.0972918 1.1179665 1.2507900 1.2861297 1.4390783 1.4399283 1.4839295 1.4909333 1.5179064 1.5621196 1.5720319 1.6129299 1.6379162 1.6710507 1.6859994 1.7094649 1.7936697 1.8209484 1.8371215 1.8643174 1.8845792 1.8913730 1.9474584 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01432 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252516 -3.2446663 -3.2446564 -3.2397230 -3.2397046 -3.2142429 -3.2142198 -1.9877443 -1.9874265 -1.9839782 -1.9835354 -1.9834174 -1.9833800 -1.9816084 -1.9813270 -1.9780046 -1.9778574 -1.9777542 -1.9774947 -1.9771833 -1.9770815 -1.9768763 -1.9766373 -1.9749662 -1.9743666 -1.9733334 -1.9728586 -0.4314165 -0.2456343 -0.1724468 -0.1373047 0.1672140 0.2362319 0.3284926 0.3654782 0.3896500 0.4290829 0.5071623 0.5345167 0.5447557 0.5458966 0.5822277 0.6094467 0.6101508 0.6155588 0.7443102 0.8055174 0.9348480 0.9698825 0.9753550 0.9901025 1.0911246 1.0972830 1.1177510 1.2510099 1.2861049 1.4393015 1.4400609 1.4840818 1.4909199 1.5180271 1.5619861 1.5718771 1.6129569 1.6379130 1.6708793 1.6860644 1.7094503 1.7926694 1.8206219 1.8360879 1.8653869 1.8849469 1.8924418 1.9476870 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01487 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252516 -3.2446670 -3.2446571 -3.2397229 -3.2397045 -3.2142428 -3.2142198 -1.9877438 -1.9874261 -1.9839784 -1.9835356 -1.9834168 -1.9833794 -1.9816085 -1.9813272 -1.9780048 -1.9778575 -1.9777544 -1.9774949 -1.9771833 -1.9770814 -1.9768763 -1.9766371 -1.9749662 -1.9743666 -1.9733333 -1.9728586 -0.4313967 -0.2456174 -0.1724300 -0.1372892 0.1672360 0.2362494 0.3284972 0.3654966 0.3896566 0.4290911 0.5071504 0.5345164 0.5447527 0.5458933 0.5822269 0.6094288 0.6101474 0.6155486 0.7443000 0.8053581 0.9348439 0.9695887 0.9753769 0.9902336 1.0909686 1.0972760 1.1175273 1.2512381 1.2860791 1.4395330 1.4401981 1.4842396 1.4909059 1.5181528 1.5618436 1.5717218 1.6129849 1.6379097 1.6706953 1.6861380 1.7094352 1.7916606 1.8202837 1.8350547 1.8664676 1.8853276 1.8935117 1.9479245 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01542 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252515 -3.2446677 -3.2446578 -3.2397228 -3.2397045 -3.2142428 -3.2142197 -1.9877433 -1.9874257 -1.9839786 -1.9835359 -1.9834161 -1.9833788 -1.9816086 -1.9813274 -1.9780050 -1.9778577 -1.9777546 -1.9774951 -1.9771832 -1.9770812 -1.9768763 -1.9766370 -1.9749662 -1.9743666 -1.9733333 -1.9728586 -0.4313762 -0.2455999 -0.1724125 -0.1372730 0.1672589 0.2362676 0.3285021 0.3655156 0.3896634 0.4290997 0.5071381 0.5345161 0.5447496 0.5458898 0.5822260 0.6094103 0.6101439 0.6155381 0.7442894 0.8051931 0.9348397 0.9692880 0.9753997 0.9903657 1.0908049 1.0972710 1.1172957 1.2514748 1.2860524 1.4397730 1.4403398 1.4844028 1.4908914 1.5182835 1.5616916 1.5715663 1.6130140 1.6379062 1.6704984 1.6862204 1.7094195 1.7906441 1.8199342 1.8340220 1.8675589 1.8857213 1.8945824 1.9481709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01597 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252515 -3.2446684 -3.2446585 -3.2397227 -3.2397044 -3.2142427 -3.2142197 -1.9877428 -1.9874252 -1.9839788 -1.9835361 -1.9834155 -1.9833781 -1.9816088 -1.9813276 -1.9780052 -1.9778579 -1.9777548 -1.9774953 -1.9771832 -1.9770810 -1.9768763 -1.9766368 -1.9749662 -1.9743666 -1.9733333 -1.9728586 -0.4313549 -0.2455817 -0.1723944 -0.1372563 0.1672826 0.2362865 0.3285070 0.3655354 0.3896705 0.4291086 0.5071252 0.5345157 0.5447463 0.5458862 0.5822251 0.6093910 0.6101403 0.6155271 0.7442783 0.8050223 0.9348353 0.9689806 0.9754232 0.9904984 1.0906335 1.0972679 1.1170559 1.2517198 1.2860246 1.4400213 1.4404859 1.4845715 1.4908763 1.5184192 1.5615298 1.5714114 1.6130440 1.6379025 1.6702883 1.6863119 1.7094032 1.7896207 1.8195733 1.8329900 1.8686598 1.8861278 1.8956539 1.9484262 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01652 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252514 -3.2446692 -3.2446592 -3.2397227 -3.2397043 -3.2142426 -3.2142196 -1.9877422 -1.9874247 -1.9839790 -1.9835363 -1.9834148 -1.9833775 -1.9816089 -1.9813278 -1.9780054 -1.9778581 -1.9777550 -1.9774956 -1.9771831 -1.9770809 -1.9768763 -1.9766366 -1.9749662 -1.9743666 -1.9733332 -1.9728586 -0.4313328 -0.2455629 -0.1723757 -0.1372389 0.1673071 0.2363060 0.3285122 0.3655558 0.3896778 0.4291178 0.5071120 0.5345154 0.5447430 0.5458825 0.5822242 0.6093711 0.6101365 0.6155158 0.7442668 0.8048459 0.9348306 0.9686667 0.9754476 0.9906318 1.0904543 1.0972669 1.1168082 1.2519732 1.2859958 1.4402779 1.4406365 1.4847456 1.4908607 1.5185599 1.5613578 1.5712575 1.6130750 1.6378985 1.6700651 1.6864126 1.7093864 1.7885911 1.8192013 1.8319586 1.8697698 1.8865470 1.8967260 1.9486903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01707 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252514 -3.2446704 -3.2446610 -3.2397228 -3.2397044 -3.2142427 -3.2142195 -1.9877430 -1.9874570 -1.9839902 -1.9835435 -1.9834152 -1.9833984 -1.9816321 -1.9813504 -1.9780172 -1.9778630 -1.9777628 -1.9774989 -1.9771835 -1.9770902 -1.9768770 -1.9766435 -1.9749662 -1.9743666 -1.9733350 -1.9728590 -0.4313101 -0.2455435 -0.1723566 -0.1372211 0.1673323 0.2363261 0.3285175 0.3655763 0.3896853 0.4291269 0.5070911 0.5345116 0.5447372 0.5458689 0.5822228 0.6093458 0.6101323 0.6154986 0.7442547 0.8046634 0.9348256 0.9683457 0.9754727 0.9907655 1.0902674 1.0972679 1.1165522 1.2522335 1.2859647 1.4405395 1.4407896 1.4849245 1.4908439 1.5187042 1.5611739 1.5711005 1.6131064 1.6378910 1.6698235 1.6865225 1.7093682 1.7875545 1.8188164 1.8309119 1.8708877 1.8869770 1.8977984 1.9489579 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01762 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252513 -3.2446712 -3.2446618 -3.2397227 -3.2397043 -3.2142426 -3.2142195 -1.9877424 -1.9874565 -1.9839904 -1.9835438 -1.9834145 -1.9833977 -1.9816323 -1.9813507 -1.9780175 -1.9778632 -1.9777630 -1.9774992 -1.9771834 -1.9770901 -1.9768770 -1.9766433 -1.9749662 -1.9743665 -1.9733350 -1.9728590 -0.4312865 -0.2455235 -0.1723366 -0.1372026 0.1673585 0.2363469 0.3285230 0.3655981 0.3896931 0.4291367 0.5070769 0.5345112 0.5447337 0.5458649 0.5822219 0.6093245 0.6101283 0.6154865 0.7442423 0.8044757 0.9348206 0.9680192 0.9754987 0.9908995 1.0900726 1.0972711 1.1162886 1.2525035 1.2859339 1.4408126 1.4409487 1.4851091 1.4908272 1.5188552 1.5609804 1.5709503 1.6131394 1.6378866 1.6695738 1.6866418 1.7093502 1.7865143 1.8184225 1.8298823 1.8720140 1.8874211 1.8988714 1.9492398 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01817 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252513 -3.2446720 -3.2446626 -3.2397226 -3.2397042 -3.2142425 -3.2142194 -1.9877418 -1.9874561 -1.9839907 -1.9835440 -1.9834138 -1.9833970 -1.9816325 -1.9813510 -1.9780177 -1.9778635 -1.9777633 -1.9774994 -1.9771834 -1.9770899 -1.9768770 -1.9766431 -1.9749662 -1.9743665 -1.9733349 -1.9728590 -0.4312623 -0.2455028 -0.1723160 -0.1371835 0.1673855 0.2363684 0.3285287 0.3656206 0.3897011 0.4291468 0.5070622 0.5345108 0.5447300 0.5458608 0.5822208 0.6093026 0.6101241 0.6154740 0.7442295 0.8042825 0.9348154 0.9676866 0.9755255 0.9910337 1.0898702 1.0972764 1.1160172 1.2527817 1.2859021 1.4410938 1.4411119 1.4852988 1.4908099 1.5190113 1.5607757 1.5708027 1.6131734 1.6378819 1.6693109 1.6867703 1.7093316 1.7854697 1.8180178 1.8288537 1.8731475 1.8878774 1.8999449 1.9495306 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10713.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5356.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01872 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252512 -3.2446729 -3.2446635 -3.2397225 -3.2397041 -3.2142424 -3.2142193 -1.9877412 -1.9874556 -1.9839910 -1.9835443 -1.9834130 -1.9833963 -1.9816328 -1.9813512 -1.9780180 -1.9778637 -1.9777635 -1.9774997 -1.9771833 -1.9770897 -1.9768770 -1.9766429 -1.9749661 -1.9743665 -1.9733349 -1.9728590 -0.4312372 -0.2454814 -0.1722947 -0.1371638 0.1674134 0.2363906 0.3285345 0.3656438 0.3897094 0.4291573 0.5070470 0.5345103 0.5447262 0.5458566 0.5822198 0.6092800 0.6101198 0.6154611 0.7442162 0.8040836 0.9348100 0.9673482 0.9755531 0.9911678 1.0896600 1.0972839 1.1157379 1.2530683 1.2858692 1.4412792 1.4413831 1.4854937 1.4907920 1.5191726 1.5605597 1.5706580 1.6132083 1.6378770 1.6690348 1.6869081 1.7093124 1.7844211 1.8176026 1.8278263 1.8742879 1.8883457 1.9010187 1.9498302 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10713.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3061.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01927 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252511 -3.2446738 -3.2446643 -3.2397224 -3.2397040 -3.2142424 -3.2142192 -1.9877406 -1.9874550 -1.9839913 -1.9835446 -1.9834122 -1.9833955 -1.9816330 -1.9813515 -1.9780183 -1.9778639 -1.9777638 -1.9775000 -1.9771833 -1.9770895 -1.9768770 -1.9766427 -1.9749661 -1.9743665 -1.9733348 -1.9728590 -0.4312114 -0.2454595 -0.1722728 -0.1371435 0.1674421 0.2364134 0.3285405 0.3656677 0.3897179 0.4291680 0.5070313 0.5345099 0.5447223 0.5458522 0.5822187 0.6092567 0.6101154 0.6154478 0.7442025 0.8038793 0.9348043 0.9670040 0.9755816 0.9913018 1.0894423 1.0972934 1.1154509 1.2533630 1.2858354 1.4414505 1.4416805 1.4856936 1.4907736 1.5193391 1.5603321 1.5705166 1.6132441 1.6378719 1.6687457 1.6870549 1.7092927 1.7833690 1.8171769 1.8267999 1.8754348 1.8888260 1.9020927 1.9501386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.01982 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252511 -3.2446747 -3.2446652 -3.2397223 -3.2397039 -3.2142423 -3.2142192 -1.9877399 -1.9874545 -1.9839915 -1.9835449 -1.9834114 -1.9833948 -1.9816332 -1.9813518 -1.9780186 -1.9778641 -1.9777640 -1.9775003 -1.9771832 -1.9770893 -1.9768770 -1.9766425 -1.9749661 -1.9743665 -1.9733348 -1.9728590 -0.4311849 -0.2454369 -0.1722503 -0.1371227 0.1674716 0.2364369 0.3285467 0.3656922 0.3897267 0.4291791 0.5070151 0.5345094 0.5447182 0.5458477 0.5822176 0.6092328 0.6101109 0.6154342 0.7441882 0.8036694 0.9347985 0.9666541 0.9756108 0.9914357 1.0892169 1.0973052 1.1151561 1.2536659 1.2858005 1.4416257 1.4419859 1.4858984 1.4907546 1.5195108 1.5600928 1.5703790 1.6132809 1.6378664 1.6684437 1.6872109 1.7092723 1.7823137 1.8167409 1.8257748 1.8765877 1.8893181 1.9031668 1.9504558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02037 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252510 -3.2446756 -3.2446662 -3.2397222 -3.2397038 -3.2142422 -3.2142191 -1.9877392 -1.9874540 -1.9839918 -1.9835452 -1.9834106 -1.9833940 -1.9816334 -1.9813522 -1.9780189 -1.9778644 -1.9777643 -1.9775006 -1.9771831 -1.9770891 -1.9768770 -1.9766423 -1.9749661 -1.9743665 -1.9733348 -1.9728590 -0.4311577 -0.2454136 -0.1722272 -0.1371013 0.1675020 0.2364611 0.3285531 0.3657175 0.3897357 0.4291904 0.5069985 0.5345089 0.5447141 0.5458431 0.5822164 0.6092082 0.6101062 0.6154202 0.7441735 0.8034542 0.9347925 0.9662988 0.9756409 0.9915691 1.0889839 1.0973190 1.1148536 1.2539770 1.2857646 1.4418048 1.4422993 1.4861082 1.4907351 1.5196878 1.5598416 1.5702453 1.6133186 1.6378607 1.6681291 1.6873756 1.7092514 1.7812556 1.8162948 1.8247509 1.8777463 1.8898218 1.9042410 1.9507819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02093 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252509 -3.2446766 -3.2446671 -3.2397221 -3.2397037 -3.2142421 -3.2142190 -1.9877385 -1.9874534 -1.9839921 -1.9835455 -1.9834097 -1.9833932 -1.9816337 -1.9813525 -1.9780192 -1.9778646 -1.9777645 -1.9775009 -1.9771831 -1.9770889 -1.9768770 -1.9766421 -1.9749660 -1.9743664 -1.9733347 -1.9728590 -0.4311296 -0.2453898 -0.1722034 -0.1370792 0.1675331 0.2364859 0.3285596 0.3657434 0.3897450 0.4292021 0.5069814 0.5345084 0.5447099 0.5458383 0.5822153 0.6091829 0.6101013 0.6154058 0.7441584 0.8032335 0.9347862 0.9659380 0.9756718 0.9917022 1.0887435 1.0973349 1.1145435 1.2542962 1.2857276 1.4419876 1.4426207 1.4863227 1.4907150 1.5198701 1.5595786 1.5701159 1.6133573 1.6378547 1.6678020 1.6875491 1.7092299 1.7801950 1.8158387 1.8237284 1.8789102 1.8903369 1.9053153 1.9511167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8035.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3061.135 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02148 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252508 -3.2446775 -3.2446681 -3.2397220 -3.2397036 -3.2142420 -3.2142189 -1.9877378 -1.9874528 -1.9839924 -1.9835458 -1.9834088 -1.9833923 -1.9816339 -1.9813528 -1.9780194 -1.9778649 -1.9777648 -1.9775012 -1.9771830 -1.9770887 -1.9768770 -1.9766419 -1.9749660 -1.9743664 -1.9733347 -1.9728590 -0.4311009 -0.2453652 -0.1721789 -0.1370566 0.1675652 0.2365113 0.3285663 0.3657700 0.3897545 0.4292141 0.5069638 0.5345078 0.5447055 0.5458334 0.5822141 0.6091569 0.6100964 0.6153910 0.7441427 0.8030074 0.9347798 0.9655719 0.9757036 0.9918348 1.0884958 1.0973529 1.1142258 1.2546236 1.2856897 1.4421740 1.4429499 1.4865419 1.4906943 1.5200578 1.5593037 1.5699910 1.6133968 1.6378484 1.6674627 1.6877310 1.7092078 1.7791324 1.8153727 1.8227073 1.8800793 1.8908634 1.9063895 1.9514603 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02203 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252508 -3.2446786 -3.2446691 -3.2397219 -3.2397035 -3.2142419 -3.2142188 -1.9877371 -1.9874522 -1.9839928 -1.9835461 -1.9834079 -1.9833915 -1.9816341 -1.9813531 -1.9780197 -1.9778651 -1.9777651 -1.9775015 -1.9771830 -1.9770885 -1.9768770 -1.9766416 -1.9749660 -1.9743664 -1.9733346 -1.9728590 -0.4310714 -0.2453401 -0.1721539 -0.1370334 0.1675980 0.2365374 0.3285732 0.3657974 0.3897643 0.4292264 0.5069457 0.5345073 0.5447011 0.5458284 0.5822128 0.6091303 0.6100913 0.6153758 0.7441265 0.8027760 0.9347731 0.9652006 0.9757361 0.9919668 1.0882406 1.0973729 1.1139006 1.2549589 1.2856507 1.4423640 1.4432869 1.4867657 1.4906730 1.5202508 1.5590169 1.5698706 1.6134373 1.6378418 1.6671115 1.6879212 1.7091851 1.7780679 1.8148970 1.8216877 1.8812531 1.8914009 1.9074636 1.9518127 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4591.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02258 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252507 -3.2446796 -3.2446701 -3.2397218 -3.2397034 -3.2142419 -3.2142187 -1.9877363 -1.9874516 -1.9839931 -1.9835465 -1.9834070 -1.9833906 -1.9816344 -1.9813534 -1.9780201 -1.9778654 -1.9777654 -1.9775019 -1.9771829 -1.9770883 -1.9768770 -1.9766414 -1.9749659 -1.9743664 -1.9733345 -1.9728590 -0.4310411 -0.2453143 -0.1721282 -0.1370096 0.1676317 0.2365642 0.3285802 0.3658254 0.3897743 0.4292390 0.5069271 0.5345067 0.5446965 0.5458233 0.5822115 0.6091030 0.6100861 0.6153603 0.7441098 0.8025394 0.9347661 0.9648242 0.9757694 0.9920982 1.0879783 1.0973950 1.1135679 1.2553024 1.2856106 1.4425575 1.4436317 1.4869941 1.4906512 1.5204493 1.5587184 1.5697549 1.6134786 1.6378348 1.6667486 1.6881194 1.7091619 1.7770018 1.8144118 1.8206695 1.8824316 1.8919495 1.9085376 1.9521738 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02313 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252506 -3.2446806 -3.2446712 -3.2397217 -3.2397033 -3.2142418 -3.2142186 -1.9877356 -1.9874509 -1.9839934 -1.9835468 -1.9834060 -1.9833897 -1.9816346 -1.9813538 -1.9780204 -1.9778657 -1.9777657 -1.9775022 -1.9771828 -1.9770880 -1.9768770 -1.9766412 -1.9749659 -1.9743663 -1.9733345 -1.9728590 -0.4310101 -0.2452879 -0.1721019 -0.1369853 0.1676662 0.2365917 0.3285875 0.3658541 0.3897845 0.4292519 0.5069080 0.5345060 0.5446918 0.5458180 0.5822102 0.6090750 0.6100807 0.6153443 0.7440926 0.8022975 0.9347589 0.9644427 0.9758036 0.9922288 1.0877088 1.0974190 1.1132277 1.2556538 1.2855695 1.4427543 1.4439842 1.4872268 1.4906288 1.5206532 1.5584083 1.5696441 1.6135208 1.6378275 1.6663743 1.6883254 1.7091380 1.7759344 1.8139172 1.8196529 1.8836143 1.8925089 1.9096114 1.9525437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5356.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3571.324 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02368 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252505 -3.2446817 -3.2446722 -3.2397215 -3.2397031 -3.2142417 -3.2142185 -1.9877348 -1.9874503 -1.9839937 -1.9835472 -1.9834050 -1.9833887 -1.9816349 -1.9813541 -1.9780207 -1.9778660 -1.9777660 -1.9775025 -1.9771828 -1.9770878 -1.9768770 -1.9766409 -1.9749659 -1.9743663 -1.9733344 -1.9728590 -0.4309783 -0.2452609 -0.1720749 -0.1369603 0.1677015 0.2366198 0.3285948 0.3658835 0.3897950 0.4292651 0.5068884 0.5345054 0.5446870 0.5458126 0.5822089 0.6090464 0.6100752 0.6153280 0.7440749 0.8020504 0.9347515 0.9640563 0.9758386 0.9923587 1.0874322 1.0974450 1.1128802 1.2560132 1.2855274 1.4429544 1.4443443 1.4874639 1.4906057 1.5208626 1.5580868 1.5695380 1.6135639 1.6378199 1.6659889 1.6885389 1.7091136 1.7748659 1.8134134 1.8186379 1.8848012 1.8930790 1.9106850 1.9529223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02423 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252504 -3.2446828 -3.2446733 -3.2397214 -3.2397030 -3.2142416 -3.2142184 -1.9877340 -1.9874496 -1.9839941 -1.9835475 -1.9834040 -1.9833878 -1.9816352 -1.9813544 -1.9780210 -1.9778662 -1.9777663 -1.9775029 -1.9771827 -1.9770875 -1.9768770 -1.9766407 -1.9749658 -1.9743663 -1.9733344 -1.9728590 -0.4309459 -0.2452332 -0.1720473 -0.1369348 0.1677377 0.2366486 0.3286024 0.3659135 0.3898057 0.4292787 0.5068683 0.5345047 0.5446821 0.5458070 0.5822075 0.6090171 0.6100695 0.6153113 0.7440567 0.8017981 0.9347439 0.9636651 0.9758744 0.9924878 1.0871486 1.0974729 1.1125253 1.2563806 1.2854842 1.4431578 1.4447121 1.4877052 1.4905821 1.5210775 1.5577541 1.5694367 1.6136078 1.6378119 1.6655928 1.6887597 1.7090886 1.7737965 1.8129004 1.8176246 1.8859919 1.8936595 1.9117583 1.9533096 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5356.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02478 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252504 -3.2446840 -3.2446745 -3.2397213 -3.2397029 -3.2142415 -3.2142183 -1.9877332 -1.9874489 -1.9839944 -1.9835479 -1.9834030 -1.9833868 -1.9816354 -1.9813548 -1.9780213 -1.9778665 -1.9777666 -1.9775033 -1.9771826 -1.9770873 -1.9768770 -1.9766404 -1.9749658 -1.9743663 -1.9733343 -1.9728590 -0.4309126 -0.2452048 -0.1720191 -0.1369086 0.1677747 0.2366780 0.3286101 0.3659443 0.3898167 0.4292925 0.5068477 0.5345040 0.5446771 0.5458014 0.5822061 0.6089871 0.6100638 0.6152943 0.7440379 0.8015407 0.9347359 0.9632690 0.9759110 0.9926160 1.0868581 1.0975026 1.1121632 1.2567558 1.2854399 1.4433642 1.4450874 1.4879506 1.4905579 1.5212979 1.5574104 1.5693401 1.6136526 1.6378035 1.6651862 1.6889875 1.7090630 1.7727265 1.8123786 1.8166130 1.8871864 1.8942504 1.9128312 1.9537056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3061.135 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02533 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252503 -3.2446851 -3.2446756 -3.2397212 -3.2397028 -3.2142414 -3.2142182 -1.9877323 -1.9874482 -1.9839948 -1.9835483 -1.9834019 -1.9833858 -1.9816357 -1.9813552 -1.9780217 -1.9778668 -1.9777669 -1.9775036 -1.9771825 -1.9770870 -1.9768770 -1.9766402 -1.9749657 -1.9743662 -1.9733342 -1.9728590 -0.4308786 -0.2451759 -0.1719902 -0.1368819 0.1678125 0.2367081 0.3286180 0.3659757 0.3898279 0.4293067 0.5068266 0.5345033 0.5446720 0.5457956 0.5822047 0.6089565 0.6100578 0.6152768 0.7440186 0.8012783 0.9347278 0.9628682 0.9759484 0.9927433 1.0865609 1.0975342 1.1117938 1.2571390 1.2853946 1.4435736 1.4454703 1.4881999 1.4905331 1.5215239 1.5570562 1.5692481 1.6136982 1.6377947 1.6647694 1.6892221 1.7090368 1.7716559 1.8118480 1.8156031 1.8883845 1.8948515 1.9139037 1.9541103 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02588 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252502 -3.2446863 -3.2446768 -3.2397211 -3.2397027 -3.2142413 -3.2142181 -1.9877315 -1.9874474 -1.9839951 -1.9835486 -1.9834009 -1.9833848 -1.9816360 -1.9813555 -1.9780220 -1.9778671 -1.9777672 -1.9775040 -1.9771825 -1.9770867 -1.9768770 -1.9766399 -1.9749657 -1.9743662 -1.9733342 -1.9728590 -0.4308439 -0.2451463 -0.1719607 -0.1368546 0.1678512 0.2367388 0.3286261 0.3660079 0.3898394 0.4293211 0.5068050 0.5345026 0.5446667 0.5457896 0.5822032 0.6089252 0.6100518 0.6152590 0.7439987 0.8010108 0.9347193 0.9624627 0.9759866 0.9928696 1.0862568 1.0975676 1.1114173 1.2575299 1.2853483 1.4437859 1.4458605 1.4884531 1.4905078 1.5217556 1.5566916 1.5691608 1.6137446 1.6377855 1.6643429 1.6894631 1.7090100 1.7705851 1.8113088 1.8145950 1.8895860 1.8954627 1.9149758 1.9545237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02643 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252501 -3.2446875 -3.2446780 -3.2397209 -3.2397025 -3.2142412 -3.2142180 -1.9877306 -1.9874467 -1.9839955 -1.9835490 -1.9833998 -1.9833837 -1.9816362 -1.9813559 -1.9780224 -1.9778674 -1.9777676 -1.9775044 -1.9771824 -1.9770864 -1.9768770 -1.9766396 -1.9749656 -1.9743662 -1.9733341 -1.9728589 -0.4308084 -0.2451161 -0.1719306 -0.1368267 0.1678906 0.2367702 0.3286343 0.3660407 0.3898511 0.4293359 0.5067829 0.5345018 0.5446614 0.5457836 0.5822017 0.6088933 0.6100456 0.6152408 0.7439782 0.8007384 0.9347106 0.9620525 0.9760256 0.9929950 1.0859462 1.0976028 1.1110336 1.2579287 1.2853008 1.4440011 1.4462581 1.4887100 1.4904818 1.5219929 1.5563170 1.5690779 1.6137918 1.6377759 1.6639068 1.6897105 1.7089826 1.7695140 1.8107611 1.8135887 1.8907907 1.8960837 1.9160474 1.9549457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02698 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252500 -3.2446887 -3.2446792 -3.2397208 -3.2397024 -3.2142411 -3.2142179 -1.9877297 -1.9874459 -1.9839958 -1.9835494 -1.9833987 -1.9833827 -1.9816365 -1.9813563 -1.9780227 -1.9778677 -1.9777679 -1.9775048 -1.9771823 -1.9770862 -1.9768770 -1.9766393 -1.9749656 -1.9743662 -1.9733340 -1.9728589 -0.4307722 -0.2450852 -0.1718998 -0.1367983 0.1679310 0.2368023 0.3286427 0.3660742 0.3898630 0.4293510 0.5067602 0.5345010 0.5446559 0.5457774 0.5822002 0.6088606 0.6100392 0.6152222 0.7439572 0.8004610 0.9347016 0.9616379 0.9760654 0.9931193 1.0856290 1.0976398 1.1106429 1.2583352 1.2852523 1.4442189 1.4466631 1.4889706 1.4904552 1.5222360 1.5559328 1.5689993 1.6138398 1.6377658 1.6634615 1.6899638 1.7089546 1.7684431 1.8102051 1.8125843 1.8919986 1.8967144 1.9171185 1.9553764 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02753 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252499 -3.2446900 -3.2446805 -3.2397207 -3.2397023 -3.2142409 -3.2142178 -1.9877288 -1.9874451 -1.9839962 -1.9835498 -1.9833975 -1.9833816 -1.9816368 -1.9813566 -1.9780231 -1.9778681 -1.9777683 -1.9775052 -1.9771822 -1.9770859 -1.9768769 -1.9766391 -1.9749655 -1.9743661 -1.9733340 -1.9728589 -0.4307352 -0.2450537 -0.1718684 -0.1367692 0.1679721 0.2368350 0.3286513 0.3661084 0.3898752 0.4293664 0.5067371 0.5345001 0.5446504 0.5457711 0.5821986 0.6088273 0.6100328 0.6152032 0.7439356 0.8001788 0.9346924 0.9612187 0.9761060 0.9932425 1.0853053 1.0976784 1.1102452 1.2587495 1.2852027 1.4444394 1.4470753 1.4892345 1.4904280 1.5224848 1.5555393 1.5689248 1.6138885 1.6377553 1.6630073 1.6902228 1.7089260 1.7673722 1.8096409 1.8115819 1.8932094 1.8973547 1.9181890 1.9558156 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10713.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5356.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3571.324 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02808 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252498 -3.2446913 -3.2446818 -3.2397205 -3.2397021 -3.2142408 -3.2142177 -1.9877278 -1.9874443 -1.9839966 -1.9835502 -1.9833964 -1.9833804 -1.9816371 -1.9813570 -1.9780234 -1.9778684 -1.9777686 -1.9775056 -1.9771821 -1.9770856 -1.9768769 -1.9766388 -1.9749655 -1.9743661 -1.9733339 -1.9728589 -0.4306975 -0.2450216 -0.1718364 -0.1367396 0.1680141 0.2368684 0.3286600 0.3661433 0.3898877 0.4293821 0.5067134 0.5344992 0.5446447 0.5457646 0.5821970 0.6087934 0.6100261 0.6151839 0.7439133 0.7998918 0.9346828 0.9607951 0.9761475 0.9933647 1.0849753 1.0977188 1.1098406 1.2591715 1.2851520 1.4446623 1.4474947 1.4895018 1.4904001 1.5227393 1.5551369 1.5688544 1.6139380 1.6377443 1.6625446 1.6904874 1.7088969 1.7663017 1.8090687 1.8105814 1.8944232 1.8980045 1.9192589 1.9562635 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02863 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252497 -3.2446926 -3.2446831 -3.2397204 -3.2397020 -3.2142407 -3.2142176 -1.9877269 -1.9874435 -1.9839970 -1.9835507 -1.9833952 -1.9833793 -1.9816374 -1.9813574 -1.9780238 -1.9778687 -1.9777690 -1.9775060 -1.9771821 -1.9770852 -1.9768769 -1.9766385 -1.9749654 -1.9743661 -1.9733338 -1.9728589 -0.4306590 -0.2449888 -0.1718037 -0.1367093 0.1680569 0.2369024 0.3286689 0.3661788 0.3899003 0.4293981 0.5066892 0.5344983 0.5446390 0.5457580 0.5821954 0.6087587 0.6100194 0.6151642 0.7438905 0.7995999 0.9346730 0.9603671 0.9761897 0.9934857 1.0846389 1.0977607 1.1094290 1.2596011 1.2851002 1.4448876 1.4479212 1.4897723 1.4903717 1.5229997 1.5547261 1.5687879 1.6139883 1.6377329 1.6620736 1.6907572 1.7088671 1.7652316 1.8084887 1.8095829 1.8956397 1.8986634 1.9203282 1.9567200 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02919 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252496 -3.2446939 -3.2446844 -3.2397202 -3.2397018 -3.2142406 -3.2142175 -1.9877259 -1.9874427 -1.9839974 -1.9835511 -1.9833939 -1.9833782 -1.9816377 -1.9813578 -1.9780241 -1.9778691 -1.9777693 -1.9775064 -1.9771820 -1.9770849 -1.9768769 -1.9766382 -1.9749653 -1.9743660 -1.9733337 -1.9728589 -0.4306198 -0.2449554 -0.1717704 -0.1366785 0.1681005 0.2369371 0.3286780 0.3662151 0.3899132 0.4294144 0.5066644 0.5344974 0.5446331 0.5457513 0.5821937 0.6087235 0.6100125 0.6151441 0.7438670 0.7993034 0.9346628 0.9599348 0.9762328 0.9936057 1.0842964 1.0978044 1.1090106 1.2600383 1.2850474 1.4451153 1.4483549 1.4900457 1.4903426 1.5232659 1.5543071 1.5687251 1.6140392 1.6377209 1.6615947 1.6910321 1.7088367 1.7641621 1.8079010 1.8085865 1.8968589 1.8993315 1.9213967 1.9571850 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.02974 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252495 -3.2446953 -3.2446857 -3.2397201 -3.2397017 -3.2142405 -3.2142174 -1.9877249 -1.9874418 -1.9839978 -1.9835515 -1.9833927 -1.9833770 -1.9816380 -1.9813582 -1.9780245 -1.9778694 -1.9777697 -1.9775068 -1.9771819 -1.9770846 -1.9768769 -1.9766379 -1.9749653 -1.9743660 -1.9733336 -1.9728589 -0.4305798 -0.2449214 -0.1717365 -0.1366471 0.1681450 0.2369725 0.3286872 0.3662520 0.3899264 0.4294310 0.5066392 0.5344964 0.5446271 0.5457444 0.5821920 0.6086875 0.6100054 0.6151236 0.7438429 0.7990022 0.9346523 0.9594981 0.9762766 0.9937244 1.0839477 1.0978496 1.1085855 1.2604831 1.2849934 1.4453452 1.4487955 1.4903130 1.4903220 1.5235380 1.5538804 1.5686658 1.6140908 1.6377084 1.6611080 1.6913118 1.7088058 1.7630933 1.8073057 1.8075922 1.8980807 1.9000086 1.9224644 1.9576586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10713.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03029 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252494 -3.2446966 -3.2446871 -3.2397199 -3.2397016 -3.2142404 -3.2142172 -1.9877239 -1.9874409 -1.9839982 -1.9835520 -1.9833915 -1.9833758 -1.9816383 -1.9813586 -1.9780249 -1.9778697 -1.9777701 -1.9775073 -1.9771818 -1.9770843 -1.9768769 -1.9766375 -1.9749652 -1.9743660 -1.9733336 -1.9728589 -0.4305391 -0.2448867 -0.1717020 -0.1366151 0.1681902 0.2370085 0.3286966 0.3662896 0.3899398 0.4294479 0.5066134 0.5344954 0.5446210 0.5457374 0.5821902 0.6086509 0.6099982 0.6151027 0.7438181 0.7986963 0.9346416 0.9590572 0.9763213 0.9938421 1.0835931 1.0978963 1.1081536 1.2609354 1.2849383 1.4455771 1.4492430 1.4902826 1.4906009 1.5238160 1.5534465 1.5686100 1.6141431 1.6376953 1.6606141 1.6915961 1.7087742 1.7620253 1.8066000 1.8067030 1.8993049 1.9006944 1.9235314 1.9581407 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03084 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252493 -3.2446980 -3.2446885 -3.2397198 -3.2397014 -3.2142402 -3.2142171 -1.9877229 -1.9874400 -1.9839986 -1.9835524 -1.9833902 -1.9833745 -1.9816386 -1.9813590 -1.9780253 -1.9778701 -1.9777704 -1.9775077 -1.9771817 -1.9770839 -1.9768769 -1.9766372 -1.9749651 -1.9743659 -1.9733335 -1.9728589 -0.4304977 -0.2448514 -0.1716668 -0.1365826 0.1682364 0.2370452 0.3287062 0.3663279 0.3899534 0.4294652 0.5065870 0.5344943 0.5446148 0.5457303 0.5821885 0.6086136 0.6099909 0.6150815 0.7437927 0.7983859 0.9346305 0.9586121 0.9763667 0.9939585 1.0832324 1.0979447 1.1077151 1.2613953 1.2848821 1.4458111 1.4496975 1.4902517 1.4908822 1.5240999 1.5530056 1.5685573 1.6141961 1.6376817 1.6601130 1.6918848 1.7087421 1.7609583 1.8056100 1.8060931 1.9005315 1.9013889 1.9245975 1.9586313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03139 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252492 -3.2446995 -3.2446900 -3.2397196 -3.2397012 -3.2142401 -3.2142170 -1.9877218 -1.9874391 -1.9839990 -1.9835529 -1.9833889 -1.9833733 -1.9816389 -1.9813594 -1.9780257 -1.9778705 -1.9777708 -1.9775081 -1.9771816 -1.9770836 -1.9768769 -1.9766369 -1.9749651 -1.9743659 -1.9733334 -1.9728589 -0.4304555 -0.2448155 -0.1716309 -0.1365494 0.1682833 0.2370825 0.3287159 0.3663669 0.3899673 0.4294827 0.5065601 0.5344932 0.5446085 0.5457230 0.5821867 0.6085757 0.6099834 0.6150599 0.7437666 0.7980710 0.9346191 0.9581628 0.9764130 0.9940737 1.0828660 1.0979945 1.1072700 1.2618626 1.2848248 1.4460469 1.4501588 1.4902201 1.4911659 1.5243899 1.5525582 1.5685078 1.6142497 1.6376676 1.6596052 1.6921776 1.7087093 1.7598923 1.8046223 1.8054761 1.9017605 1.9020920 1.9256628 1.9591304 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03194 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252490 -3.2447009 -3.2446914 -3.2397195 -3.2397011 -3.2142400 -3.2142169 -1.9877208 -1.9874382 -1.9839995 -1.9835533 -1.9833875 -1.9833720 -1.9816392 -1.9813599 -1.9780261 -1.9778708 -1.9777712 -1.9775086 -1.9771815 -1.9770832 -1.9768768 -1.9766365 -1.9749650 -1.9743659 -1.9733333 -1.9728588 -0.4304125 -0.2447790 -0.1715945 -0.1365157 0.1683311 0.2371205 0.3287258 0.3664066 0.3899814 0.4295006 0.5065327 0.5344921 0.5446021 0.5457157 0.5821848 0.6085371 0.6099758 0.6150379 0.7437398 0.7977517 0.9346073 0.9577093 0.9764600 0.9941877 1.0824937 1.0980458 1.1068183 1.2623373 1.2847664 1.4462845 1.4506268 1.4901879 1.4914517 1.5246859 1.5521047 1.5684613 1.6143039 1.6376528 1.6590909 1.6924744 1.7086759 1.7588274 1.8036368 1.8048521 1.9028033 1.9029916 1.9267271 1.9596380 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03249 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252489 -3.2447024 -3.2446929 -3.2397193 -3.2397009 -3.2142398 -3.2142167 -1.9877197 -1.9874372 -1.9839999 -1.9835538 -1.9833862 -1.9833707 -1.9816396 -1.9813603 -1.9780265 -1.9778712 -1.9777716 -1.9775091 -1.9771814 -1.9770829 -1.9768768 -1.9766362 -1.9749649 -1.9743658 -1.9733332 -1.9728588 -0.4303688 -0.2447418 -0.1715574 -0.1364813 0.1683797 0.2371592 0.3287359 0.3664469 0.3899958 0.4295187 0.5065047 0.5344909 0.5445956 0.5457081 0.5821829 0.6084978 0.6099680 0.6150155 0.7437123 0.7974280 0.9345952 0.9572518 0.9765078 0.9943005 1.0821157 1.0980987 1.1063602 1.2628194 1.2847069 1.4465239 1.4511015 1.4901550 1.4917393 1.5249879 1.5516455 1.5684176 1.6143587 1.6376374 1.6585703 1.6927750 1.7086419 1.7577638 1.8026536 1.8042213 1.9035230 1.9042250 1.9277904 1.9601540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03304 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252488 -3.2447039 -3.2446944 -3.2397192 -3.2397008 -3.2142397 -3.2142166 -1.9877186 -1.9874363 -1.9840003 -1.9835543 -1.9833848 -1.9833694 -1.9816399 -1.9813607 -1.9780269 -1.9778716 -1.9777720 -1.9775095 -1.9771813 -1.9770825 -1.9768768 -1.9766359 -1.9749649 -1.9743658 -1.9733331 -1.9728588 -0.4303244 -0.2447039 -0.1715197 -0.1364464 0.1684291 0.2371985 0.3287461 0.3664880 0.3900104 0.4295372 0.5064761 0.5344897 0.5445890 0.5457004 0.5821810 0.6084579 0.6099601 0.6149928 0.7436840 0.7970999 0.9345828 0.9567901 0.9765565 0.9944120 1.0817322 1.0981529 1.1058957 1.2633089 1.2846462 1.4467648 1.4515828 1.4901215 1.4920286 1.5252960 1.5511810 1.5683766 1.6144140 1.6376214 1.6580438 1.6930793 1.7086074 1.7567015 1.8016728 1.8035838 1.9042507 1.9054604 1.9288527 1.9606785 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3571.324 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03359 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252487 -3.2447054 -3.2446959 -3.2397190 -3.2397006 -3.2142396 -3.2142165 -1.9877175 -1.9874353 -1.9840008 -1.9835548 -1.9833834 -1.9833680 -1.9816402 -1.9813612 -1.9780273 -1.9778720 -1.9777724 -1.9775100 -1.9771812 -1.9770822 -1.9768768 -1.9766355 -1.9749648 -1.9743657 -1.9733330 -1.9728588 -0.4302792 -0.2446655 -0.1714813 -0.1364109 0.1684794 0.2372385 0.3287565 0.3665297 0.3900252 0.4295560 0.5064470 0.5344884 0.5445822 0.5456926 0.5821791 0.6084173 0.6099520 0.6149697 0.7436551 0.7967676 0.9345699 0.9563245 0.9766059 0.9945223 1.0813431 1.0982087 1.1054248 1.2638056 1.2845843 1.4470072 1.4520706 1.4900873 1.4923192 1.5256103 1.5507116 1.5683381 1.6144699 1.6376047 1.6575116 1.6933869 1.7085722 1.7556407 1.8006944 1.8029398 1.9049863 1.9066979 1.9299140 1.9612113 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5356.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03414 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252486 -3.2447070 -3.2446975 -3.2397188 -3.2397004 -3.2142394 -3.2142163 -1.9877164 -1.9874343 -1.9840012 -1.9835553 -1.9833820 -1.9833667 -1.9816406 -1.9813616 -1.9780277 -1.9778723 -1.9777728 -1.9775105 -1.9771811 -1.9770818 -1.9768768 -1.9766352 -1.9749647 -1.9743657 -1.9733329 -1.9728588 -0.4302333 -0.2446264 -0.1714423 -0.1363749 0.1685305 0.2372791 0.3287670 0.3665721 0.3900403 0.4295750 0.5064173 0.5344871 0.5445754 0.5456847 0.5821771 0.6083761 0.6099438 0.6149462 0.7436253 0.7964310 0.9345568 0.9558549 0.9766561 0.9946314 1.0809485 1.0982658 1.1049476 1.2643096 1.2845214 1.4472510 1.4525650 1.4900524 1.4926111 1.5259307 1.5502376 1.5683022 1.6145263 1.6375873 1.6569741 1.6936978 1.7085364 1.7545814 1.7997184 1.8022895 1.9057297 1.9079374 1.9309741 1.9617526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10713.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03469 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252485 -3.2447086 -3.2446990 -3.2397186 -3.2397003 -3.2142393 -3.2142162 -1.9877152 -1.9874333 -1.9840017 -1.9835558 -1.9833806 -1.9833653 -1.9816409 -1.9813621 -1.9780281 -1.9778727 -1.9777733 -1.9775110 -1.9771810 -1.9770814 -1.9768768 -1.9766348 -1.9749646 -1.9743657 -1.9733328 -1.9728588 -0.4301866 -0.2445866 -0.1714027 -0.1363382 0.1685824 0.2373204 0.3287778 0.3666152 0.3900556 0.4295944 0.5063871 0.5344858 0.5445685 0.5456766 0.5821751 0.6083342 0.6099354 0.6149223 0.7435948 0.7960904 0.9345432 0.9553812 0.9767072 0.9947392 1.0805486 1.0983243 1.1044642 1.2648209 1.2844573 1.4474960 1.4530658 1.4900169 1.4929039 1.5262573 1.5497596 1.5682686 1.6145832 1.6375693 1.6564313 1.6940118 1.7085000 1.7535238 1.7987449 1.8016328 1.9064808 1.9091787 1.9320330 1.9623022 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03524 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252483 -3.2447102 -3.2447006 -3.2397185 -3.2397001 -3.2142392 -3.2142160 -1.9877140 -1.9874322 -1.9840021 -1.9835563 -1.9833791 -1.9833639 -1.9816412 -1.9813625 -1.9780286 -1.9778731 -1.9777737 -1.9775115 -1.9771809 -1.9770810 -1.9768767 -1.9766344 -1.9749645 -1.9743656 -1.9733327 -1.9728588 -0.4301392 -0.2445463 -0.1713624 -0.1363009 0.1686351 0.2373624 0.3287886 0.3666589 0.3900711 0.4296141 0.5063562 0.5344844 0.5445614 0.5456684 0.5821730 0.6082916 0.6099269 0.6148981 0.7435635 0.7957456 0.9345293 0.9549037 0.9767590 0.9948458 1.0801434 1.0983842 1.1039746 1.2653393 1.2843920 1.4477423 1.4535729 1.4899808 1.4931974 1.5265901 1.5492779 1.5682373 1.6146405 1.6375505 1.6558837 1.6943287 1.7084629 1.7524679 1.7977740 1.8009701 1.9072395 1.9104220 1.9330908 1.9628601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10713.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3061.135 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03579 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252482 -3.2447118 -3.2447023 -3.2397183 -3.2396999 -3.2142390 -3.2142159 -1.9877129 -1.9874312 -1.9840026 -1.9835568 -1.9833776 -1.9833625 -1.9816416 -1.9813630 -1.9780290 -1.9778735 -1.9777741 -1.9775120 -1.9771808 -1.9770806 -1.9768767 -1.9766340 -1.9749644 -1.9743656 -1.9733326 -1.9728587 -0.4300910 -0.2445053 -0.1713215 -0.1362631 0.1686887 0.2374050 0.3287997 0.3667034 0.3900869 0.4296341 0.5063248 0.5344829 0.5445543 0.5456600 0.5821710 0.6082484 0.6099182 0.6148735 0.7435314 0.7953968 0.9345150 0.9544223 0.9768116 0.9949511 1.0797330 1.0984455 1.1034789 1.2658648 1.2843255 1.4479896 1.4540863 1.4899439 1.4934912 1.5269292 1.5487928 1.5682081 1.6146983 1.6375310 1.6553315 1.6946484 1.7084253 1.7514139 1.7968056 1.8003014 1.9080055 1.9116670 1.9341473 1.9634263 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5356.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03634 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252481 -3.2447135 -3.2447039 -3.2397181 -3.2396997 -3.2142389 -3.2142157 -1.9877117 -1.9874301 -1.9840031 -1.9835574 -1.9833761 -1.9833610 -1.9816419 -1.9813634 -1.9780294 -1.9778740 -1.9777746 -1.9775125 -1.9771807 -1.9770802 -1.9768767 -1.9766337 -1.9749643 -1.9743655 -1.9733325 -1.9728587 -0.4300421 -0.2444637 -0.1712800 -0.1362247 0.1687431 0.2374482 0.3288109 0.3667485 0.3901029 0.4296544 0.5062928 0.5344814 0.5445470 0.5456515 0.5821688 0.6082045 0.6099094 0.6148485 0.7434985 0.7950440 0.9345002 0.9539370 0.9768650 0.9950552 1.0793175 1.0985081 1.1029771 1.2663974 1.2842579 1.4482379 1.4546059 1.4899064 1.4937852 1.5272745 1.5483049 1.5681810 1.6147565 1.6375107 1.6547748 1.6949707 1.7083871 1.7503617 1.7958399 1.7996269 1.9087788 1.9129138 1.9352025 1.9640008 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03689 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252479 -3.2447151 -3.2447056 -3.2397179 -3.2396996 -3.2142387 -3.2142156 -1.9877104 -1.9874290 -1.9840036 -1.9835579 -1.9833745 -1.9833595 -1.9816423 -1.9813639 -1.9780299 -1.9778744 -1.9777750 -1.9775130 -1.9771806 -1.9770798 -1.9768767 -1.9766333 -1.9749642 -1.9743655 -1.9733324 -1.9728587 -0.4299924 -0.2444214 -0.1712379 -0.1361857 0.1687983 0.2374921 0.3288222 0.3667943 0.3901192 0.4296750 0.5062603 0.5344799 0.5445397 0.5456429 0.5821667 0.6081600 0.6099004 0.6148231 0.7434647 0.7946874 0.9344851 0.9534479 0.9769191 0.9951580 1.0788969 1.0985721 1.1024694 1.2669371 1.2841891 1.4484871 1.4551316 1.4898682 1.4940789 1.5276262 1.5478145 1.5681560 1.6148150 1.6374896 1.6542141 1.6952955 1.7083482 1.7493116 1.7948769 1.7989467 1.9095593 1.9141623 1.9362563 1.9645835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03744 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252478 -3.2447168 -3.2447073 -3.2397177 -3.2396994 -3.2142386 -3.2142154 -1.9877092 -1.9874279 -1.9840041 -1.9835584 -1.9833730 -1.9833580 -1.9816427 -1.9813644 -1.9780303 -1.9778748 -1.9777755 -1.9775136 -1.9771805 -1.9770793 -1.9768766 -1.9766329 -1.9749642 -1.9743655 -1.9733323 -1.9728587 -0.4299420 -0.2443785 -0.1711951 -0.1361461 0.1688544 0.2375367 0.3288338 0.3668408 0.3901357 0.4296959 0.5062271 0.5344783 0.5445322 0.5456341 0.5821645 0.6081148 0.6098912 0.6147974 0.7434300 0.7943269 0.9344695 0.9529549 0.9769741 0.9952595 1.0784714 1.0986374 1.1019557 1.2674837 1.2841192 1.4487370 1.4556634 1.4898293 1.4943721 1.5279842 1.5473220 1.5681329 1.6148739 1.6374677 1.6536494 1.6956226 1.7083087 1.7482636 1.7939165 1.7982609 1.9103468 1.9154125 1.9373088 1.9651745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03800 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252477 -3.2447186 -3.2447090 -3.2397176 -3.2396992 -3.2142384 -3.2142153 -1.9877079 -1.9874268 -1.9840046 -1.9835590 -1.9833714 -1.9833565 -1.9816430 -1.9813649 -1.9780308 -1.9778752 -1.9777759 -1.9775141 -1.9771804 -1.9770789 -1.9768766 -1.9766325 -1.9749641 -1.9743654 -1.9733321 -1.9728587 -0.4298909 -0.2443350 -0.1711517 -0.1361059 0.1689113 0.2375820 0.3288454 0.3668879 0.3901524 0.4297171 0.5061934 0.5344766 0.5445247 0.5456252 0.5821623 0.6080690 0.6098819 0.6147713 0.7433945 0.7939627 0.9344535 0.9524582 0.9770298 0.9953598 1.0780409 1.0987040 1.1014361 1.2680373 1.2840480 1.4489877 1.4562012 1.4897897 1.4946644 1.5283486 1.5468278 1.5681117 1.6149330 1.6374450 1.6530812 1.6959520 1.7082686 1.7472177 1.7929589 1.7975697 1.9111411 1.9166643 1.9383598 1.9657737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3061.135 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03855 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252475 -3.2447203 -3.2447108 -3.2397174 -3.2396990 -3.2142382 -3.2142151 -1.9877067 -1.9874256 -1.9840051 -1.9835595 -1.9833698 -1.9833550 -1.9816434 -1.9813654 -1.9780312 -1.9778757 -1.9777764 -1.9775146 -1.9771803 -1.9770785 -1.9768766 -1.9766321 -1.9749640 -1.9743654 -1.9733320 -1.9728587 -0.4298390 -0.2442909 -0.1711076 -0.1360652 0.1689690 0.2376279 0.3288573 0.3669358 0.3901694 0.4297387 0.5061590 0.5344749 0.5445170 0.5456161 0.5821600 0.6080225 0.6098725 0.6147448 0.7433580 0.7935948 0.9344371 0.9519577 0.9770864 0.9954589 1.0776057 1.0987718 1.1009108 1.2685979 1.2839756 1.4492389 1.4567449 1.4897494 1.4949555 1.5287193 1.5463324 1.5680923 1.6149924 1.6374214 1.6525095 1.6962834 1.7082279 1.7461741 1.7920042 1.7968732 1.9119423 1.9179177 1.9394093 1.9663811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03910 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252474 -3.2447221 -3.2447125 -3.2397172 -3.2396988 -3.2142381 -3.2142150 -1.9877054 -1.9874245 -1.9840056 -1.9835601 -1.9833682 -1.9833534 -1.9816438 -1.9813659 -1.9780317 -1.9778761 -1.9777769 -1.9775152 -1.9771802 -1.9770780 -1.9768766 -1.9766317 -1.9749639 -1.9743653 -1.9733319 -1.9728587 -0.4297864 -0.2442461 -0.1710630 -0.1360238 0.1690275 0.2376744 0.3288693 0.3669843 0.3901866 0.4297605 0.5061240 0.5344731 0.5445093 0.5456069 0.5821577 0.6079753 0.6098629 0.6147179 0.7433206 0.7932233 0.9344203 0.9514535 0.9771437 0.9955566 1.0771657 1.0988410 1.1003797 1.2691653 1.2839021 1.4494906 1.4572944 1.4897084 1.4952450 1.5290964 1.5458363 1.5680747 1.6150521 1.6373969 1.6519346 1.6966168 1.7081866 1.7451329 1.7910523 1.7961715 1.9127500 1.9191726 1.9404573 1.9669966 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.03965 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252473 -3.2447239 -3.2447143 -3.2397170 -3.2396986 -3.2142379 -3.2142148 -1.9877040 -1.9874233 -1.9840061 -1.9835607 -1.9833665 -1.9833518 -1.9816441 -1.9813663 -1.9780321 -1.9778766 -1.9777773 -1.9775157 -1.9771800 -1.9770776 -1.9768766 -1.9766312 -1.9749637 -1.9743653 -1.9733318 -1.9728586 -0.4297330 -0.2442007 -0.1710176 -0.1359819 0.1690869 0.2377216 0.3288815 0.3670335 0.3902040 0.4297826 0.5060885 0.5344713 0.5445014 0.5455975 0.5821553 0.6079276 0.6098531 0.6146907 0.7432822 0.7928482 0.9344029 0.9509456 0.9772018 0.9956532 1.0767210 1.0989115 1.0998429 1.2697395 1.2838273 1.4497428 1.4578498 1.4896667 1.4955324 1.5294800 1.5453397 1.5680589 1.6151119 1.6373715 1.6513569 1.6969521 1.7081446 1.7440941 1.7901033 1.7954648 1.9135643 1.9204291 1.9415036 1.9676202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10713.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5356.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04020 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252471 -3.2447257 -3.2447162 -3.2397168 -3.2396984 -3.2142378 -3.2142147 -1.9877027 -1.9874221 -1.9840066 -1.9835613 -1.9833648 -1.9833502 -1.9816445 -1.9813669 -1.9780326 -1.9778770 -1.9777778 -1.9775163 -1.9771799 -1.9770771 -1.9768765 -1.9766308 -1.9749636 -1.9743652 -1.9733317 -1.9728586 -0.4296788 -0.2441546 -0.1709717 -0.1359394 0.1691471 0.2377695 0.3288938 0.3670833 0.3902217 0.4298051 0.5060523 0.5344694 0.5444934 0.5455881 0.5821530 0.6078791 0.6098432 0.6146631 0.7432428 0.7924696 0.9343851 0.9504341 0.9772606 0.9957484 1.0762718 1.0989832 1.0993005 1.2703205 1.2837513 1.4499952 1.4584108 1.4896243 1.4958175 1.5298700 1.5448432 1.5680447 1.6151719 1.6373452 1.6507764 1.6972890 1.7081020 1.7430579 1.7891572 1.7947532 1.9143850 1.9216870 1.9425483 1.9682519 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04075 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252570 -5.7252470 -3.2447276 -3.2447180 -3.2397166 -3.2396982 -3.2142376 -3.2142145 -1.9877014 -1.9874209 -1.9840071 -1.9835619 -1.9833632 -1.9833486 -1.9816449 -1.9813674 -1.9780331 -1.9778775 -1.9777783 -1.9775169 -1.9771798 -1.9770767 -1.9768765 -1.9766304 -1.9749635 -1.9743652 -1.9733315 -1.9728586 -0.4296240 -0.2441080 -0.1709251 -0.1358963 0.1692081 0.2378180 0.3289063 0.3671339 0.3902396 0.4298278 0.5060155 0.5344675 0.5444854 0.5455784 0.5821506 0.6078300 0.6098331 0.6146351 0.7432025 0.7920877 0.9343669 0.9499188 0.9773203 0.9958425 1.0758180 1.0987525 1.0990561 1.2709083 1.2836741 1.4502478 1.4589775 1.4895811 1.4960997 1.5302665 1.5443473 1.5680323 1.6152320 1.6373179 1.6501935 1.6976276 1.7080588 1.7420243 1.7882142 1.7940368 1.9152120 1.9229463 1.9435913 1.9688917 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5356.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3571.324 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04130 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252568 -5.7252468 -3.2447295 -3.2447199 -3.2397164 -3.2396980 -3.2142374 -3.2142143 -1.9877000 -1.9874196 -1.9840077 -1.9835625 -1.9833614 -1.9833469 -1.9816453 -1.9813679 -1.9780336 -1.9778779 -1.9777788 -1.9775175 -1.9771797 -1.9770762 -1.9768765 -1.9766299 -1.9749634 -1.9743651 -1.9733314 -1.9728586 -0.4295683 -0.2440607 -0.1708779 -0.1358526 0.1692699 0.2378672 0.3289189 0.3671851 0.3902577 0.4298508 0.5059780 0.5344655 0.5444772 0.5455686 0.5821481 0.6077802 0.6098228 0.6146068 0.7431610 0.7917024 0.9343481 0.9494000 0.9773807 0.9959353 1.0753598 1.0981990 1.0991304 1.2715027 1.2835956 1.4505006 1.4595498 1.4895373 1.4963786 1.5306695 1.5438524 1.5680215 1.6152922 1.6372896 1.6496084 1.6979678 1.7080149 1.7409934 1.7872742 1.7933157 1.9160452 1.9242071 1.9446326 1.9695395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04185 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252567 -5.7252467 -3.2447314 -3.2447218 -3.2397162 -3.2396978 -3.2142373 -3.2142142 -1.9876986 -1.9874184 -1.9840082 -1.9835631 -1.9833597 -1.9833452 -1.9816457 -1.9813684 -1.9780341 -1.9778784 -1.9777793 -1.9775181 -1.9771796 -1.9770757 -1.9768765 -1.9766295 -1.9749633 -1.9743651 -1.9733313 -1.9728586 -0.4295120 -0.2440127 -0.1708301 -0.1358084 0.1693326 0.2379170 0.3289317 0.3672370 0.3902761 0.4298742 0.5059399 0.5344634 0.5444690 0.5455587 0.5821456 0.6077298 0.6098124 0.6145780 0.7431186 0.7913138 0.9343288 0.9488776 0.9774419 0.9960269 1.0748972 1.0976401 1.0992058 1.2721038 1.2835159 1.4507533 1.4601275 1.4894927 1.4966537 1.5310790 1.5433591 1.5680124 1.6153524 1.6372603 1.6490212 1.6983093 1.7079704 1.7399653 1.7863373 1.7925900 1.9168845 1.9254692 1.9456720 1.9701953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04240 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252565 -5.7252465 -3.2447333 -3.2447237 -3.2397160 -3.2396976 -3.2142371 -3.2142140 -1.9876972 -1.9874171 -1.9840088 -1.9835637 -1.9833579 -1.9833435 -1.9816461 -1.9813689 -1.9780346 -1.9778789 -1.9777798 -1.9775186 -1.9771794 -1.9770752 -1.9768764 -1.9766291 -1.9749632 -1.9743651 -1.9733312 -1.9728585 -0.4294549 -0.2439642 -0.1707816 -0.1357635 0.1693961 0.2379675 0.3289446 0.3672896 0.3902947 0.4298978 0.5059012 0.5344613 0.5444606 0.5455486 0.5821431 0.6076788 0.6098018 0.6145489 0.7430750 0.7909221 0.9343091 0.9483517 0.9775039 0.9961172 1.0744304 1.0970758 1.0992825 1.2727115 1.2834350 1.4510061 1.4607107 1.4894473 1.4969246 1.5314950 1.5428677 1.5680049 1.6154125 1.6372299 1.6484323 1.6986521 1.7079253 1.7389401 1.7854036 1.7918600 1.9177297 1.9267327 1.9467096 1.9708590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5356.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3571.324 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04295 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252564 -5.7252464 -3.2447352 -3.2447257 -3.2397158 -3.2396974 -3.2142369 -3.2142138 -1.9876958 -1.9874158 -1.9840093 -1.9835643 -1.9833561 -1.9833418 -1.9816465 -1.9813695 -1.9780351 -1.9778794 -1.9777803 -1.9775192 -1.9771793 -1.9770747 -1.9768764 -1.9766286 -1.9749631 -1.9743650 -1.9733310 -1.9728585 -0.4293970 -0.2439150 -0.1707325 -0.1357181 0.1694604 0.2380186 0.3289577 0.3673428 0.3903136 0.4299218 0.5058619 0.5344591 0.5444521 0.5455384 0.5821405 0.6076271 0.6097911 0.6145195 0.7430303 0.7905273 0.9342888 0.9478221 0.9775667 0.9962063 1.0739594 1.0965062 1.0993603 1.2733258 1.2833528 1.4512586 1.4612992 1.4894013 1.4971906 1.5319175 1.5423788 1.5679991 1.6154726 1.6371984 1.6478419 1.6989962 1.7078796 1.7379179 1.7844731 1.7911256 1.9185808 1.9279974 1.9477453 1.9715307 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04350 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252562 -5.7252462 -3.2447372 -3.2447276 -3.2397155 -3.2396972 -3.2142367 -3.2142136 -1.9876944 -1.9874145 -1.9840099 -1.9835649 -1.9833543 -1.9833400 -1.9816469 -1.9813700 -1.9780356 -1.9778798 -1.9777808 -1.9775199 -1.9771792 -1.9770742 -1.9768764 -1.9766281 -1.9749630 -1.9743650 -1.9733309 -1.9728585 -0.4293384 -0.2438652 -0.1706828 -0.1356721 0.1695256 0.2380704 0.3289710 0.3673967 0.3903326 0.4299460 0.5058219 0.5344568 0.5444436 0.5455280 0.5821379 0.6075747 0.6097802 0.6144897 0.7429844 0.7901295 0.9342680 0.9472891 0.9776302 0.9962942 1.0734842 1.0959314 1.0994394 1.2739466 1.2832693 1.4515110 1.4618929 1.4893544 1.4974513 1.5323466 1.5418929 1.5679949 1.6155326 1.6371658 1.6472501 1.6993414 1.7078332 1.7368988 1.7835459 1.7903870 1.9194376 1.9292635 1.9487790 1.9722103 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04405 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252561 -5.7252461 -3.2447392 -3.2447296 -3.2397153 -3.2396970 -3.2142366 -3.2142135 -1.9876929 -1.9874132 -1.9840104 -1.9835656 -1.9833525 -1.9833383 -1.9816473 -1.9813705 -1.9780361 -1.9778803 -1.9777813 -1.9775205 -1.9771791 -1.9770737 -1.9768763 -1.9766277 -1.9749628 -1.9743649 -1.9733308 -1.9728585 -0.4292791 -0.2438147 -0.1706324 -0.1356255 0.1695915 0.2381229 0.3289844 0.3674513 0.3903520 0.4299706 0.5057812 0.5344545 0.5444349 0.5455175 0.5821353 0.6075217 0.6097691 0.6144595 0.7429373 0.7897287 0.9342466 0.9467526 0.9776945 0.9963809 1.0730049 1.0953513 1.0995197 1.2745738 1.2831846 1.4517630 1.4624918 1.4893069 1.4977060 1.5327822 1.5414107 1.5679924 1.6155924 1.6371321 1.6466573 1.6996876 1.7077862 1.7358829 1.7826220 1.7896444 1.9203001 1.9305308 1.9498107 1.9728977 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04460 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252559 -5.7252459 -3.2447412 -3.2447316 -3.2397151 -3.2396968 -3.2142364 -3.2142133 -1.9876914 -1.9874119 -1.9840110 -1.9835662 -1.9833506 -1.9833365 -1.9816477 -1.9813711 -1.9780366 -1.9778808 -1.9777819 -1.9775211 -1.9771789 -1.9770732 -1.9768763 -1.9766272 -1.9749627 -1.9743649 -1.9733306 -1.9728585 -0.4292190 -0.2437637 -0.1705815 -0.1355784 0.1696583 0.2381760 0.3289980 0.3675066 0.3903715 0.4299954 0.5057399 0.5344521 0.5444262 0.5455068 0.5821326 0.6074681 0.6097579 0.6144289 0.7428890 0.7893251 0.9342247 0.9462126 0.9777595 0.9964664 1.0725217 1.0947661 1.0996012 1.2752074 1.2830985 1.4520146 1.4630959 1.4892585 1.4979542 1.5332244 1.5409325 1.5679915 1.6156519 1.6370972 1.6460635 1.7000349 1.7077385 1.7348702 1.7817014 1.7888977 1.9211682 1.9317993 1.9508403 1.9735930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5356.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3571.324 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04515 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252557 -5.7252458 -3.2447433 -3.2447337 -3.2397149 -3.2396966 -3.2142362 -3.2142131 -1.9876899 -1.9874105 -1.9840116 -1.9835669 -1.9833488 -1.9833347 -1.9816481 -1.9813716 -1.9780371 -1.9778813 -1.9777824 -1.9775217 -1.9771788 -1.9770727 -1.9768763 -1.9766267 -1.9749626 -1.9743648 -1.9733305 -1.9728584 -0.4291582 -0.2437119 -0.1705298 -0.1355306 0.1697259 0.2382298 0.3290117 0.3675625 0.3903913 0.4300206 0.5056980 0.5344496 0.5444173 0.5454960 0.5821299 0.6074138 0.6097465 0.6143980 0.7428395 0.7889187 0.9342022 0.9456692 0.9778254 0.9965507 1.0720345 1.0941758 1.0996839 1.2758475 1.2830112 1.4522658 1.4637050 1.4892094 1.4981952 1.5336732 1.5404591 1.5679924 1.6157112 1.6370612 1.6454691 1.7003830 1.7076902 1.7338609 1.7807843 1.7881473 1.9220417 1.9330690 1.9518677 1.9742961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8035.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3061.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04570 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252556 -5.7252456 -3.2447453 -3.2447358 -3.2397147 -3.2396963 -3.2142360 -3.2142129 -1.9876884 -1.9874092 -1.9840122 -1.9835675 -1.9833469 -1.9833328 -1.9816486 -1.9813722 -1.9780376 -1.9778818 -1.9777829 -1.9775224 -1.9771787 -1.9770722 -1.9768763 -1.9766262 -1.9749625 -1.9743647 -1.9733303 -1.9728584 -0.4290966 -0.2436596 -0.1704776 -0.1354823 0.1697944 0.2382842 0.3290256 0.3676191 0.3904113 0.4300461 0.5056553 0.5344470 0.5444084 0.5454850 0.5821271 0.6073589 0.6097349 0.6143666 0.7427886 0.7885097 0.9341791 0.9451224 0.9778920 0.9966338 1.0715436 1.0935805 1.0997677 1.2764938 1.2829226 1.4525163 1.4643191 1.4891595 1.4984284 1.5341285 1.5399910 1.5679949 1.6157701 1.6370238 1.6448743 1.7007319 1.7076413 1.7328551 1.7798706 1.7873931 1.9229206 1.9343399 1.9528930 1.9750069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8035.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3061.135 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04626 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252554 -5.7252454 -3.2447474 -3.2447378 -3.2397144 -3.2396961 -3.2142358 -3.2142127 -1.9876869 -1.9874078 -1.9840127 -1.9835682 -1.9833449 -1.9833310 -1.9816490 -1.9813728 -1.9780381 -1.9778824 -1.9777835 -1.9775230 -1.9771785 -1.9770716 -1.9768762 -1.9766257 -1.9749623 -1.9743647 -1.9733302 -1.9728584 -0.4290342 -0.2436066 -0.1704247 -0.1354334 0.1698637 0.2383393 0.3290396 0.3676764 0.3904315 0.4300718 0.5056120 0.5344444 0.5443993 0.5454739 0.5821243 0.6073033 0.6097231 0.6143350 0.7427364 0.7880980 0.9341554 0.9445722 0.9779593 0.9967157 1.0710488 1.0929803 1.0998527 1.2771465 1.2828327 1.4527663 1.4649380 1.4891089 1.4986530 1.5345904 1.5395287 1.5679993 1.6158286 1.6369852 1.6442793 1.7010815 1.7075917 1.7318529 1.7789605 1.7866352 1.9238047 1.9356119 1.9539160 1.9757255 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04681 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252552 -5.7252453 -3.2447496 -3.2447400 -3.2397142 -3.2396959 -3.2142356 -3.2142125 -1.9876854 -1.9874064 -1.9840133 -1.9835689 -1.9833430 -1.9833291 -1.9816494 -1.9813733 -1.9780387 -1.9778829 -1.9777840 -1.9775237 -1.9771784 -1.9770711 -1.9768762 -1.9766252 -1.9749622 -1.9743646 -1.9733300 -1.9728584 -0.4289712 -0.2435531 -0.1703712 -0.1353839 0.1699338 0.2383950 0.3290538 0.3677344 0.3904519 0.4300979 0.5055680 0.5344417 0.5443902 0.5454626 0.5821215 0.6072471 0.6097112 0.6143029 0.7426829 0.7876838 0.9341311 0.9440187 0.9780274 0.9967964 1.0705503 1.0923751 1.0999389 1.2778053 1.2827415 1.4530155 1.4655618 1.4890575 1.4988685 1.5350589 1.5390730 1.5680054 1.6158866 1.6369453 1.6436844 1.7014318 1.7075414 1.7308543 1.7780540 1.7858738 1.9246940 1.9368851 1.9549366 1.9764517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 685 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 685 4 allocate phsc 0.0 MB dimensions 685 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6428.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3296.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04736 MATRIX SIZE 685 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252551 -5.7252451 -3.2447517 -3.2447421 -3.2397140 -3.2396956 -3.2142354 -3.2142124 -1.9876838 -1.9874049 -1.9840139 -1.9835695 -1.9833410 -1.9833272 -1.9816498 -1.9813739 -1.9780392 -1.9778834 -1.9777846 -1.9775243 -1.9771783 -1.9770706 -1.9768762 -1.9766247 -1.9749621 -1.9743646 -1.9733299 -1.9728584 -0.4289074 -0.2434988 -0.1703171 -0.1353338 0.1700047 0.2384514 0.3290681 0.3677930 0.3904726 0.4301243 0.5055233 0.5344389 0.5443809 0.5454512 0.5821186 0.6071902 0.6096991 0.6142705 0.7426279 0.7872672 0.9341062 0.9434618 0.9780963 0.9968760 1.0700483 1.0917651 1.1000263 1.2784704 1.2826489 1.4532639 1.4661903 1.4890052 1.4990740 1.5355339 1.5386244 1.5680135 1.6159441 1.6369041 1.6430896 1.7017827 1.7074905 1.7298596 1.7771511 1.7851090 1.9255885 1.9381593 1.9559549 1.9771856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04791 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252549 -5.7252448 -3.2447536 -3.2447431 -3.2397129 -3.2396954 -3.2142347 -3.2142119 -1.9876822 -1.9873993 -1.9840098 -1.9835590 -1.9833390 -1.9833211 -1.9816370 -1.9813650 -1.9780387 -1.9778838 -1.9777577 -1.9774802 -1.9771779 -1.9770677 -1.9768754 -1.9766229 -1.9749580 -1.9743631 -1.9733269 -1.9728263 -0.4288428 -0.2434439 -0.1702621 -0.1352831 0.1700764 0.2385087 0.3290827 0.3678524 0.3904937 0.4301510 0.5054782 0.5344378 0.5443730 0.5454448 0.5821238 0.6071439 0.6096880 0.6142491 0.7425717 0.7868483 0.9340809 0.9429017 0.9781666 0.9969555 1.0695429 1.0911518 1.1001151 1.2791419 1.2825555 1.4535118 1.4668240 1.4889528 1.4992702 1.5360157 1.5381845 1.5680243 1.6160066 1.6368623 1.6424954 1.7021342 1.7074395 1.7288688 1.7762520 1.7843421 1.9264897 1.9394347 1.9569745 1.9779391 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04846 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252547 -5.7252447 -3.2447558 -3.2447452 -3.2397127 -3.2396952 -3.2142345 -3.2142117 -1.9876806 -1.9873978 -1.9840104 -1.9835597 -1.9833370 -1.9833192 -1.9816374 -1.9813656 -1.9780393 -1.9778843 -1.9777583 -1.9774809 -1.9771778 -1.9770671 -1.9768754 -1.9766224 -1.9749579 -1.9743631 -1.9733268 -1.9728263 -0.4287775 -0.2433884 -0.1702067 -0.1352318 0.1701490 0.2385664 0.3290974 0.3679123 0.3905148 0.4301780 0.5054321 0.5344348 0.5443636 0.5454331 0.5821209 0.6070858 0.6096755 0.6142159 0.7425138 0.7864271 0.9340547 0.9423382 0.9782370 0.9970327 1.0690338 1.0905323 1.1002048 1.2798192 1.2824603 1.4537585 1.4674618 1.4888990 1.4994535 1.5365039 1.5377521 1.5680362 1.6160628 1.6368183 1.6419018 1.7024862 1.7073874 1.7278819 1.7753566 1.7835708 1.9273940 1.9407111 1.9579879 1.9786882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7895.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04901 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252545 -5.7252445 -3.2447580 -3.2447475 -3.2397125 -3.2396949 -3.2142343 -3.2142115 -1.9876790 -1.9873964 -1.9840110 -1.9835604 -1.9833350 -1.9833172 -1.9816379 -1.9813662 -1.9780398 -1.9778849 -1.9777589 -1.9774816 -1.9771777 -1.9770666 -1.9768754 -1.9766218 -1.9749578 -1.9743630 -1.9733266 -1.9728264 -0.4287114 -0.2433323 -0.1701507 -0.1351800 0.1702224 0.2386247 0.3291122 0.3679729 0.3905362 0.4302053 0.5053853 0.5344318 0.5443541 0.5454212 0.5821178 0.6070270 0.6096629 0.6141824 0.7424543 0.7860038 0.9340278 0.9417714 0.9783081 0.9971088 1.0685213 1.0899082 1.1002956 1.2805026 1.2823637 1.4540041 1.4681040 1.4888443 1.4996246 1.5369986 1.5373288 1.5680501 1.6161183 1.6367729 1.6413091 1.7028385 1.7073345 1.7268992 1.7744650 1.7827963 1.9283031 1.9419885 1.9589987 1.9794449 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.04956 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252544 -5.7252443 -3.2447603 -3.2447497 -3.2397122 -3.2396947 -3.2142341 -3.2142113 -1.9876774 -1.9873949 -1.9840116 -1.9835611 -1.9833329 -1.9833153 -1.9816384 -1.9813668 -1.9780404 -1.9778854 -1.9777595 -1.9774824 -1.9771775 -1.9770660 -1.9768753 -1.9766213 -1.9749576 -1.9743630 -1.9733265 -1.9728265 -0.4286446 -0.2432756 -0.1700940 -0.1351276 0.1702966 0.2386837 0.3291271 0.3680342 0.3905578 0.4302328 0.5053378 0.5344286 0.5443444 0.5454091 0.5821148 0.6069675 0.6096501 0.6141485 0.7423932 0.7855785 0.9340003 0.9412014 0.9783800 0.9971838 1.0680055 1.0892794 1.1003875 1.2811920 1.2822658 1.4542487 1.4687507 1.4887889 1.4997825 1.5369153 1.5374999 1.5680662 1.6161729 1.6367259 1.6407176 1.7031912 1.7072810 1.7259207 1.7735774 1.7820189 1.9292170 1.9432669 1.9600068 1.9802090 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05011 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252542 -5.7252442 -3.2447625 -3.2447520 -3.2397120 -3.2396944 -3.2142339 -3.2142111 -1.9876757 -1.9873934 -1.9840122 -1.9835619 -1.9833308 -1.9833132 -1.9816388 -1.9813674 -1.9780409 -1.9778860 -1.9777601 -1.9774831 -1.9771774 -1.9770654 -1.9768753 -1.9766208 -1.9749575 -1.9743629 -1.9733263 -1.9728265 -0.4285771 -0.2432182 -0.1700367 -0.1350746 0.1703717 0.2387434 0.3291422 0.3680962 0.3905796 0.4302607 0.5052895 0.5344254 0.5443347 0.5453969 0.5821117 0.6069075 0.6096371 0.6141142 0.7423305 0.7851512 0.9339721 0.9406282 0.9784527 0.9972577 1.0674864 1.0886461 1.1004806 1.2818873 1.2821665 1.4544922 1.4694017 1.4887326 1.4999266 1.5365122 1.5380077 1.5680845 1.6162266 1.6366775 1.6401273 1.7035442 1.7072268 1.7249465 1.7726936 1.7812385 1.9301356 1.9445463 1.9610122 1.9809806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05066 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252540 -5.7252440 -3.2447648 -3.2447542 -3.2397117 -3.2396942 -3.2142337 -3.2142109 -1.9876740 -1.9873919 -1.9840129 -1.9835626 -1.9833287 -1.9833112 -1.9816393 -1.9813680 -1.9780415 -1.9778865 -1.9777607 -1.9774839 -1.9771772 -1.9770648 -1.9768753 -1.9766202 -1.9749574 -1.9743628 -1.9733262 -1.9728266 -0.4285088 -0.2431603 -0.1699788 -0.1350211 0.1704475 0.2388037 0.3291574 0.3681588 0.3906017 0.4302889 0.5052406 0.5344221 0.5443249 0.5453845 0.5821085 0.6068467 0.6096239 0.6140796 0.7422661 0.7847220 0.9339432 0.9400518 0.9785261 0.9973304 1.0669641 1.0880083 1.1005748 1.2820659 1.2825885 1.4547344 1.4700569 1.4886756 1.5000560 1.5361203 1.5385220 1.5681051 1.6162794 1.6366276 1.6395387 1.7038974 1.7071720 1.7239769 1.7718139 1.7804553 1.9310587 1.9458267 1.9620149 1.9817597 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05121 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252538 -5.7252438 -3.2447671 -3.2447566 -3.2397115 -3.2396940 -3.2142335 -3.2142107 -1.9876724 -1.9873904 -1.9840135 -1.9835633 -1.9833266 -1.9833092 -1.9816398 -1.9813686 -1.9780421 -1.9778871 -1.9777613 -1.9774846 -1.9771771 -1.9770642 -1.9768752 -1.9766197 -1.9749572 -1.9743628 -1.9733260 -1.9728267 -0.4284398 -0.2431017 -0.1699203 -0.1349669 0.1705242 0.2388647 0.3291728 0.3682221 0.3906240 0.4303173 0.5051909 0.5344187 0.5443150 0.5453720 0.5821054 0.6067854 0.6096106 0.6140446 0.7422000 0.7842911 0.9339136 0.9394722 0.9786003 0.9974020 1.0664387 1.0873660 1.1006702 1.2819638 1.2832956 1.4549754 1.4707164 1.4886176 1.5001698 1.5357400 1.5390428 1.5681281 1.6163310 1.6365760 1.6389519 1.7042508 1.7071165 1.7230118 1.7709383 1.7796694 1.9319864 1.9471080 1.9630147 1.9825460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7895.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05176 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252537 -5.7252436 -3.2447695 -3.2447589 -3.2397112 -3.2396937 -3.2142333 -3.2142105 -1.9876707 -1.9873888 -1.9840142 -1.9835641 -1.9833245 -1.9833071 -1.9816403 -1.9813693 -1.9780427 -1.9778877 -1.9777620 -1.9774854 -1.9771769 -1.9770636 -1.9768752 -1.9766191 -1.9749571 -1.9743627 -1.9733259 -1.9728267 -0.4283700 -0.2430424 -0.1698611 -0.1349122 0.1706017 0.2389263 0.3291883 0.3682861 0.3906465 0.4303461 0.5051405 0.5344152 0.5443050 0.5453593 0.5821021 0.6067234 0.6095971 0.6140093 0.7421321 0.7838586 0.9338832 0.9388895 0.9786752 0.9974725 1.0659103 1.0867194 1.1007666 1.2818604 1.2840085 1.4552151 1.4713800 1.4885589 1.5002672 1.5353722 1.5395701 1.5681535 1.6163815 1.6365229 1.6383670 1.7046044 1.7070603 1.7220515 1.7700668 1.7788809 1.9329186 1.9483902 1.9640116 1.9833398 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05231 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252535 -5.7252434 -3.2447718 -3.2447613 -3.2397110 -3.2396934 -3.2142331 -3.2142103 -1.9876689 -1.9873873 -1.9840148 -1.9835648 -1.9833223 -1.9833050 -1.9816407 -1.9813699 -1.9780433 -1.9778882 -1.9777626 -1.9774862 -1.9771768 -1.9770630 -1.9768752 -1.9766186 -1.9749570 -1.9743627 -1.9733257 -1.9728268 -0.4282995 -0.2429826 -0.1698013 -0.1348569 0.1706800 0.2389886 0.3292040 0.3683507 0.3906692 0.4303752 0.5050893 0.5344116 0.5442949 0.5453465 0.5820989 0.6066608 0.6095833 0.6139735 0.7420623 0.7834245 0.9338521 0.9383036 0.9787508 0.9975419 1.0653789 1.0860685 1.1008642 1.2817555 1.2847272 1.4554535 1.4720476 1.4884993 1.5003474 1.5350173 1.5401038 1.5681816 1.6164307 1.6364681 1.6377845 1.7049581 1.7070035 1.7210960 1.7691995 1.7780898 1.9338551 1.9496734 1.9650056 1.9841408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05286 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252532 -5.7252431 -3.2447742 -3.2447636 -3.2397092 -3.2396924 -3.2142308 -3.2142101 -1.9876672 -1.9873853 -1.9840150 -1.9835647 -1.9833197 -1.9832796 -1.9816410 -1.9813704 -1.9780438 -1.9778888 -1.9777633 -1.9774869 -1.9771723 -1.9770623 -1.9768603 -1.9766178 -1.9749551 -1.9743598 -1.9732262 -1.9728101 -0.4282283 -0.2429221 -0.1697401 -0.1348009 0.1707603 0.2390517 0.3292208 0.3684162 0.3906926 0.4304045 0.5050474 0.5344213 0.5442847 0.5453335 0.5821170 0.6065976 0.6095768 0.6139375 0.7419912 0.7829893 0.9338235 0.9377149 0.9788273 0.9976103 1.0648449 1.0854133 1.1009633 1.2816508 1.2854517 1.4556905 1.4727198 1.4884398 1.5004113 1.5346760 1.5406441 1.5682139 1.6164796 1.6364160 1.6372057 1.7053122 1.7069465 1.7201468 1.7683371 1.7772968 1.9347959 1.9509581 1.9659978 1.9849564 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05341 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252531 -5.7252430 -3.2447766 -3.2447660 -3.2397089 -3.2396922 -3.2142305 -3.2142099 -1.9876654 -1.9873837 -1.9840156 -1.9835655 -1.9833175 -1.9832775 -1.9816415 -1.9813710 -1.9780444 -1.9778893 -1.9777639 -1.9774877 -1.9771721 -1.9770616 -1.9768603 -1.9766172 -1.9749550 -1.9743597 -1.9732260 -1.9728102 -0.4281563 -0.2428610 -0.1696790 -0.1347445 0.1708402 0.2391153 0.3292368 0.3684822 0.3907158 0.4304342 0.5049947 0.5344175 0.5442745 0.5453203 0.5821136 0.6065337 0.6095627 0.6139010 0.7419176 0.7825524 0.9337908 0.9371229 0.9789045 0.9976775 1.0643077 1.0847539 1.1010631 1.2815431 1.2861818 1.4559259 1.4733952 1.4883785 1.5004549 1.5343487 1.5411907 1.5682476 1.6165260 1.6363577 1.6366284 1.7056660 1.7068883 1.7192015 1.7674784 1.7765009 1.9357409 1.9522430 1.9669855 1.9857719 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05396 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252529 -5.7252428 -3.2447791 -3.2447685 -3.2397087 -3.2396919 -3.2142303 -3.2142096 -1.9876637 -1.9873821 -1.9840163 -1.9835663 -1.9833153 -1.9832753 -1.9816420 -1.9813717 -1.9780450 -1.9778899 -1.9777646 -1.9774885 -1.9771719 -1.9770610 -1.9768602 -1.9766166 -1.9749548 -1.9743597 -1.9732259 -1.9728102 -0.4280835 -0.2427992 -0.1696173 -0.1346874 0.1709210 0.2391795 0.3292529 0.3685488 0.3907392 0.4304641 0.5049412 0.5344136 0.5442641 0.5453069 0.5821102 0.6064692 0.6095484 0.6138642 0.7418419 0.7821144 0.9337573 0.9365278 0.9789823 0.9977437 1.0637678 1.0840903 1.1011640 1.2814340 1.2869175 1.4561598 1.4740744 1.4883163 1.5004790 1.5340360 1.5417437 1.5682842 1.6165708 1.6360539 1.6362977 1.7060197 1.7068295 1.7182615 1.7666242 1.7757028 1.9366901 1.9535287 1.9679701 1.9865945 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05452 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252527 -5.7252426 -3.2447815 -3.2447709 -3.2397084 -3.2396917 -3.2142301 -3.2142094 -1.9876619 -1.9873805 -1.9840170 -1.9835670 -1.9833130 -1.9832731 -1.9816425 -1.9813723 -1.9780456 -1.9778905 -1.9777652 -1.9774893 -1.9771718 -1.9770604 -1.9768602 -1.9766161 -1.9749547 -1.9743596 -1.9732257 -1.9728103 -0.4280101 -0.2427369 -0.1695550 -0.1346298 0.1710027 0.2392444 0.3292691 0.3686161 0.3907628 0.4304944 0.5048870 0.5344096 0.5442537 0.5452934 0.5821068 0.6064040 0.6095340 0.6138270 0.7417641 0.7816753 0.9337230 0.9359298 0.9790609 0.9978089 1.0632252 1.0834226 1.1012660 1.2813234 1.2876588 1.4563921 1.4747574 1.4882533 1.5004830 1.5337382 1.5423031 1.5683241 1.6166139 1.6354826 1.6362359 1.7063735 1.7067699 1.7173269 1.7657744 1.7749026 1.9376434 1.9548152 1.9689515 1.9874242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05507 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252525 -5.7252424 -3.2447840 -3.2447734 -3.2397081 -3.2396914 -3.2142299 -3.2142092 -1.9876601 -1.9873788 -1.9840177 -1.9835678 -1.9833107 -1.9832710 -1.9816430 -1.9813730 -1.9780462 -1.9778911 -1.9777659 -1.9774901 -1.9771716 -1.9770597 -1.9768601 -1.9766155 -1.9749545 -1.9743596 -1.9732256 -1.9728103 -0.4279358 -0.2426739 -0.1694921 -0.1345716 0.1710851 0.2393099 0.3292855 0.3686840 0.3907867 0.4305249 0.5048320 0.5344055 0.5442431 0.5452798 0.5821033 0.6063383 0.6095193 0.6137895 0.7416841 0.7812353 0.9336879 0.9353287 0.9791403 0.9978729 1.0626800 1.0827509 1.1013692 1.2812114 1.2884056 1.4566228 1.4754439 1.4881893 1.5004664 1.5334558 1.5428687 1.5683672 1.6166553 1.6349147 1.6361722 1.7067097 1.7067271 1.7163979 1.7649291 1.7741002 1.9386008 1.9561026 1.9699295 1.9882611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05562 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252523 -5.7252422 -3.2447865 -3.2447759 -3.2397079 -3.2396911 -3.2142297 -3.2142090 -1.9876582 -1.9873772 -1.9840183 -1.9835686 -1.9833084 -1.9832687 -1.9816435 -1.9813737 -1.9780468 -1.9778917 -1.9777666 -1.9774910 -1.9771715 -1.9770591 -1.9768601 -1.9766149 -1.9749544 -1.9743595 -1.9732254 -1.9728104 -0.4278609 -0.2426103 -0.1694285 -0.1345128 0.1711684 0.2393761 0.3293021 0.3687526 0.3908107 0.4305558 0.5047761 0.5344013 0.5442325 0.5452659 0.5820998 0.6062719 0.6095045 0.6137516 0.7416019 0.7807943 0.9336519 0.9347247 0.9792204 0.9979360 1.0621323 1.0820752 1.1014734 1.2810979 1.2891579 1.4568518 1.4761341 1.4881245 1.5004284 1.5331889 1.5434407 1.5684138 1.6166947 1.6343504 1.6361066 1.7066488 1.7070806 1.7154747 1.7640885 1.7732959 1.9395621 1.9573907 1.9709040 1.9891049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05617 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252521 -5.7252420 -3.2447890 -3.2447784 -3.2397076 -3.2396909 -3.2142294 -3.2142088 -1.9876564 -1.9873755 -1.9840190 -1.9835694 -1.9833061 -1.9832665 -1.9816440 -1.9813743 -1.9780475 -1.9778924 -1.9777672 -1.9774918 -1.9771713 -1.9770584 -1.9768601 -1.9766143 -1.9749542 -1.9743594 -1.9732253 -1.9728104 -0.4277852 -0.2425460 -0.1693643 -0.1344534 0.1712525 0.2394430 0.3293187 0.3688219 0.3908350 0.4305869 0.5047195 0.5343969 0.5442218 0.5452519 0.5820963 0.6062048 0.6094895 0.6137133 0.7415174 0.7803527 0.9336151 0.9341177 0.9793012 0.9979979 1.0615821 1.0813956 1.1015787 1.2809830 1.2899156 1.4570791 1.4768277 1.4880588 1.5003688 1.5329378 1.5440190 1.5684640 1.6167322 1.6337900 1.6360392 1.7065872 1.7074339 1.7145574 1.7632525 1.7724896 1.9405274 1.9586797 1.9718751 1.9899557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05672 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252519 -5.7252418 -3.2447916 -3.2447810 -3.2397073 -3.2396906 -3.2142292 -3.2142085 -1.9876545 -1.9873738 -1.9840197 -1.9835702 -1.9833037 -1.9832642 -1.9816445 -1.9813750 -1.9780481 -1.9778930 -1.9777679 -1.9774926 -1.9771711 -1.9770578 -1.9768600 -1.9766137 -1.9749541 -1.9743594 -1.9732251 -1.9728105 -0.4277087 -0.2424812 -0.1692994 -0.1343935 0.1713374 0.2395105 0.3293356 0.3688918 0.3908596 0.4306184 0.5046621 0.5343925 0.5442110 0.5452377 0.5820927 0.6061372 0.6094742 0.6136747 0.7414305 0.7799104 0.9335078 0.9335773 0.9793827 0.9980589 1.0610294 1.0807121 1.1016851 1.2808666 1.2906787 1.4573046 1.4775246 1.4879922 1.5002871 1.5327026 1.5446034 1.5685180 1.6167675 1.6332336 1.6359697 1.7065249 1.7077871 1.7136462 1.7624213 1.7716816 1.9414965 1.9599693 1.9728426 1.9908134 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05727 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252517 -5.7252416 -3.2447942 -3.2447836 -3.2397070 -3.2396903 -3.2142290 -3.2142083 -1.9876527 -1.9873721 -1.9840204 -1.9835710 -1.9833014 -1.9832619 -1.9816450 -1.9813757 -1.9780487 -1.9778936 -1.9777686 -1.9774935 -1.9771710 -1.9770571 -1.9768600 -1.9766131 -1.9749539 -1.9743593 -1.9732250 -1.9728105 -0.4276315 -0.2424157 -0.1692340 -0.1343329 0.1714231 0.2395786 0.3293525 0.3689624 0.3908843 0.4306501 0.5046038 0.5343879 0.5442001 0.5452234 0.5820891 0.6060689 0.6094588 0.6136357 0.7413412 0.7794676 0.9328951 0.9335387 0.9794650 0.9981189 1.0604745 1.0800247 1.1017926 1.2807486 1.2914472 1.4575284 1.4782249 1.4879247 1.5001830 1.5324832 1.5451940 1.5685760 1.6168005 1.6326815 1.6358982 1.7064620 1.7081401 1.7127412 1.7615949 1.7708717 1.9424695 1.9612597 1.9738064 1.9916781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05782 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252515 -5.7252414 -3.2447968 -3.2447862 -3.2397067 -3.2396900 -3.2142287 -3.2142081 -1.9876508 -1.9873703 -1.9840211 -1.9835719 -1.9832990 -1.9832596 -1.9816455 -1.9813764 -1.9780493 -1.9778942 -1.9777693 -1.9774943 -1.9771708 -1.9770564 -1.9768599 -1.9766125 -1.9749537 -1.9743593 -1.9732248 -1.9728106 -0.4275536 -0.2423496 -0.1691679 -0.1342718 0.1715096 0.2396474 0.3293696 0.3690337 0.3909092 0.4306821 0.5045447 0.5343833 0.5441891 0.5452088 0.5820854 0.6060000 0.6094432 0.6135964 0.7412493 0.7790245 0.9322794 0.9334991 0.9795480 0.9981778 1.0599172 1.0793336 1.1019012 1.2806292 1.2922210 1.4577503 1.4789284 1.4878563 1.5000563 1.5322795 1.5457908 1.5686381 1.6168311 1.6321340 1.6358247 1.7063983 1.7084928 1.7118427 1.7607735 1.7700603 1.9434462 1.9625508 1.9747665 1.9925496 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05837 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252513 -5.7252412 -3.2447994 -3.2447888 -3.2397065 -3.2396897 -3.2142285 -3.2142078 -1.9876489 -1.9873686 -1.9840218 -1.9835727 -1.9832966 -1.9832573 -1.9816461 -1.9813770 -1.9780500 -1.9778949 -1.9777700 -1.9774952 -1.9771706 -1.9770557 -1.9768599 -1.9766119 -1.9749536 -1.9743592 -1.9732246 -1.9728107 -0.4274749 -0.2422829 -0.1691012 -0.1342101 0.1715970 0.2397168 0.3293869 0.3691056 0.3909344 0.4307144 0.5044848 0.5343785 0.5441780 0.5451941 0.5820817 0.6059304 0.6094274 0.6135567 0.7411548 0.7785812 0.9316609 0.9334586 0.9796317 0.9982357 1.0593578 1.0786388 1.1020109 1.2805083 1.2930000 1.4579703 1.4796351 1.4877870 1.4999069 1.5320914 1.5463937 1.5687047 1.6168591 1.6315913 1.6357491 1.7063339 1.7088453 1.7109507 1.7599570 1.7692472 1.9444265 1.9638426 1.9757228 1.9934278 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05892 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252511 -5.7252410 -3.2448021 -3.2447914 -3.2397062 -3.2396895 -3.2142283 -3.2142076 -1.9876470 -1.9873668 -1.9840226 -1.9835735 -1.9832941 -1.9832550 -1.9816466 -1.9813777 -1.9780506 -1.9778955 -1.9777707 -1.9774960 -1.9771705 -1.9770551 -1.9768599 -1.9766112 -1.9749534 -1.9743591 -1.9732245 -1.9728107 -0.4273954 -0.2422155 -0.1690338 -0.1341479 0.1716852 0.2397869 0.3294042 0.3691781 0.3909598 0.4307471 0.5044241 0.5343735 0.5441668 0.5451793 0.5820779 0.6058603 0.6094114 0.6135166 0.7410576 0.7781378 0.9310395 0.9334171 0.9797162 0.9982927 1.0587962 1.0779403 1.1021217 1.2803858 1.2937842 1.4581885 1.4803448 1.4877167 1.4997347 1.5319185 1.5470026 1.5687757 1.6168845 1.6310536 1.6356713 1.7062689 1.7091974 1.7100656 1.7591455 1.7684326 1.9454106 1.9651351 1.9766752 1.9943128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.05947 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252509 -5.7252408 -3.2448047 -3.2447941 -3.2397059 -3.2396892 -3.2142280 -3.2142074 -1.9876450 -1.9873650 -1.9840233 -1.9835744 -1.9832917 -1.9832526 -1.9816471 -1.9813784 -1.9780513 -1.9778962 -1.9777714 -1.9774969 -1.9771703 -1.9770544 -1.9768598 -1.9766106 -1.9749532 -1.9743591 -1.9732243 -1.9728108 -0.4273153 -0.2421476 -0.1689658 -0.1340850 0.1717742 0.2398577 0.3294217 0.3692513 0.3909854 0.4307800 0.5043625 0.5343685 0.5441556 0.5451642 0.5820741 0.6057895 0.6093952 0.6134762 0.7409576 0.7776945 0.9304154 0.9333747 0.9798013 0.9983486 1.0582326 1.0772381 1.1022335 1.2802618 1.2945736 1.4584046 1.4810574 1.4876456 1.4995399 1.5317603 1.5476175 1.5688516 1.6169070 1.6305212 1.6355914 1.7062031 1.7091874 1.7095493 1.7583392 1.7676166 1.9463982 1.9664283 1.9776236 1.9952045 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06002 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252506 -5.7252406 -3.2448074 -3.2447968 -3.2397056 -3.2396889 -3.2142278 -3.2142071 -1.9876431 -1.9873632 -1.9840240 -1.9835752 -1.9832892 -1.9832502 -1.9816477 -1.9813791 -1.9780519 -1.9778968 -1.9777722 -1.9774978 -1.9771701 -1.9770537 -1.9768598 -1.9766100 -1.9749531 -1.9743590 -1.9732241 -1.9728108 -0.4272344 -0.2420790 -0.1688972 -0.1340216 0.1718640 0.2399291 0.3294394 0.3693252 0.3910113 0.4308132 0.5043000 0.5343633 0.5441443 0.5451490 0.5820702 0.6057181 0.6093787 0.6134354 0.7408547 0.7772513 0.9297885 0.9333312 0.9798872 0.9984036 1.0576670 1.0765324 1.1023464 1.2801362 1.2953680 1.4586189 1.4817730 1.4875734 1.4993226 1.5316164 1.5482383 1.5689325 1.6169265 1.6299942 1.6355093 1.7061366 1.7083165 1.7099008 1.7575381 1.7667993 1.9473894 1.9677220 1.9785679 1.9961029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06057 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252504 -5.7252404 -3.2448101 -3.2447995 -3.2397053 -3.2396886 -3.2142275 -3.2142069 -1.9876411 -1.9873614 -1.9840248 -1.9835761 -1.9832867 -1.9832478 -1.9816482 -1.9813798 -1.9780526 -1.9778975 -1.9777729 -1.9774986 -1.9771699 -1.9770529 -1.9768597 -1.9766093 -1.9749529 -1.9743589 -1.9732240 -1.9728109 -0.4271527 -0.2420098 -0.1688280 -0.1339576 0.1719547 0.2400011 0.3294572 0.3693997 0.3910373 0.4308467 0.5042367 0.5343580 0.5441329 0.5451336 0.5820663 0.6056461 0.6093621 0.6133943 0.7407489 0.7768085 0.9291588 0.9332867 0.9799738 0.9984576 1.0570995 1.0758232 1.1024604 1.2800091 1.2961676 1.4588311 1.4824913 1.4875004 1.4990831 1.5314862 1.5488651 1.5690185 1.6169429 1.6294730 1.6354249 1.7060695 1.7074529 1.7102520 1.7567422 1.7659807 1.9483841 1.9690164 1.9795080 1.9970078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06112 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252502 -5.7252402 -3.2448129 -3.2448022 -3.2397050 -3.2396883 -3.2142273 -3.2142066 -1.9876391 -1.9873596 -1.9840255 -1.9835770 -1.9832841 -1.9832454 -1.9816488 -1.9813806 -1.9780532 -1.9778981 -1.9777736 -1.9774995 -1.9771698 -1.9770522 -1.9768597 -1.9766087 -1.9749527 -1.9743589 -1.9732238 -1.9728109 -0.4270703 -0.2419399 -0.1687582 -0.1338930 0.1720462 0.2400738 0.3294751 0.3694749 0.3910636 0.4308805 0.5041725 0.5343526 0.5441214 0.5451180 0.5820624 0.6055735 0.6093453 0.6133528 0.7406399 0.7763662 0.9285264 0.9332412 0.9800611 0.9985106 1.0565302 1.0751105 1.1025754 1.2798804 1.2969721 1.4590413 1.4832124 1.4874264 1.4988217 1.5313688 1.5494976 1.5691100 1.6169559 1.6289578 1.6353383 1.7060016 1.7065969 1.7106028 1.7559517 1.7651609 1.9493822 1.9703114 1.9804439 1.9979194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06167 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252500 -5.7252399 -3.2448156 -3.2448050 -3.2397047 -3.2396880 -3.2142270 -3.2142064 -1.9876371 -1.9873577 -1.9840263 -1.9835778 -1.9832816 -1.9832429 -1.9816493 -1.9813813 -1.9780539 -1.9778988 -1.9777743 -1.9775004 -1.9771696 -1.9770515 -1.9768597 -1.9766080 -1.9749525 -1.9743588 -1.9732236 -1.9728109 -0.4269872 -0.2418695 -0.1686877 -0.1338279 0.1721384 0.2401471 0.3294931 0.3695507 0.3910901 0.4309146 0.5041074 0.5343471 0.5441098 0.5451023 0.5820584 0.6055002 0.6093282 0.6133109 0.7405278 0.7759245 0.9278914 0.9331946 0.9801491 0.9985627 1.0559590 1.0743944 1.1026915 1.2797502 1.2977816 1.4592494 1.4839361 1.4873514 1.4985388 1.5312636 1.5501360 1.5692071 1.6169655 1.6284488 1.6352493 1.7057488 1.7059330 1.7109532 1.7551667 1.7643399 1.9503838 1.9716070 1.9813755 1.9988374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06222 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252498 -5.7252397 -3.2448184 -3.2448078 -3.2397044 -3.2396877 -3.2142268 -3.2142062 -1.9876350 -1.9873559 -1.9840270 -1.9835787 -1.9832790 -1.9832404 -1.9816499 -1.9813820 -1.9780546 -1.9778995 -1.9777751 -1.9775013 -1.9771694 -1.9770508 -1.9768596 -1.9766073 -1.9749523 -1.9743587 -1.9732234 -1.9728110 -0.4269033 -0.2417984 -0.1686166 -0.1337622 0.1722316 0.2402211 0.3295113 0.3696272 0.3911168 0.4309489 0.5040415 0.5343414 0.5440981 0.5450863 0.5820543 0.6054264 0.6093110 0.6132687 0.7404124 0.7754836 0.9272536 0.9331469 0.9802379 0.9986138 1.0553862 1.0736749 1.1028087 1.2796183 1.2985960 1.4594555 1.4846624 1.4872755 1.4982350 1.5311697 1.5507800 1.5693102 1.6169714 1.6279463 1.6351579 1.7049087 1.7058636 1.7113032 1.7543872 1.7635180 1.9513887 1.9729031 1.9823026 1.9997618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.552 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06278 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252496 -5.7252396 -3.2448213 -3.2448129 -3.2397041 -3.2396875 -3.2142269 -3.2142059 -1.9876354 -1.9873765 -1.9840359 -1.9835796 -1.9833381 -1.9832435 -1.9816652 -1.9813890 -1.9780706 -1.9779086 -1.9778165 -1.9775060 -1.9771721 -1.9770529 -1.9768596 -1.9766149 -1.9749525 -1.9743604 -1.9732233 -1.9728114 -0.4268187 -0.2417267 -0.1685450 -0.1336959 0.1723253 0.2402958 0.3295296 0.3697043 0.3911435 0.4309833 0.5039620 0.5343352 0.5440836 0.5450701 0.5820502 0.6053509 0.6092930 0.6132074 0.7402933 0.7750436 0.9266091 0.9330975 0.9803271 0.9986640 1.0548089 1.0729519 1.1029264 1.2794849 1.2994140 1.4596592 1.4853903 1.4871984 1.4979098 1.5310707 1.5514290 1.5694185 1.6169681 1.6274477 1.6350625 1.7040579 1.7057906 1.7116529 1.7536132 1.7626937 1.9523960 1.9741973 1.9832171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06333 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252493 -5.7252394 -3.2448241 -3.2448157 -3.2397038 -3.2396871 -3.2142266 -3.2142057 -1.9876333 -1.9873746 -1.9840367 -1.9835805 -1.9833356 -1.9832410 -1.9816658 -1.9813898 -1.9780713 -1.9779093 -1.9778174 -1.9775069 -1.9771720 -1.9770521 -1.9768595 -1.9766143 -1.9749523 -1.9743603 -1.9732231 -1.9728115 -0.4267333 -0.2416544 -0.1684727 -0.1336290 0.1724200 0.2403711 0.3295481 0.3697821 0.3911707 0.4310183 0.5038943 0.5343292 0.5440717 0.5450538 0.5820460 0.6052758 0.6092753 0.6131644 0.7401711 0.7746047 0.9259660 0.9330475 0.9804172 0.9987132 1.0542329 1.0722259 1.1030457 1.2793498 1.3002381 1.4598610 1.4861213 1.4871205 1.4975656 1.5309964 1.5520843 1.5695339 1.6169661 1.6269589 1.6349663 1.7032347 1.7057198 1.7120020 1.7528450 1.7618699 1.9534076 1.9754945 1.9841351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06388 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252491 -5.7252392 -3.2448270 -3.2448186 -3.2397035 -3.2396868 -3.2142264 -3.2142054 -1.9876313 -1.9873728 -1.9840375 -1.9835814 -1.9833331 -1.9832385 -1.9816664 -1.9813905 -1.9780720 -1.9779100 -1.9778183 -1.9775079 -1.9771718 -1.9770514 -1.9768595 -1.9766136 -1.9749521 -1.9743603 -1.9732229 -1.9728115 -0.4266472 -0.2415814 -0.1683997 -0.1335615 0.1725156 0.2404470 0.3295666 0.3698605 0.3911980 0.4310535 0.5038255 0.5343231 0.5440598 0.5450373 0.5820419 0.6052001 0.6092574 0.6131210 0.7400452 0.7741670 0.9253204 0.9329964 0.9805081 0.9987616 1.0536553 1.0714966 1.1031661 1.2792131 1.3010670 1.4600607 1.4868547 1.4870417 1.4972021 1.5309304 1.5527451 1.5696559 1.6169598 1.6264774 1.6348676 1.7024202 1.7056483 1.7123508 1.7520825 1.7610452 1.9544224 1.9767923 1.9850483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06443 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252489 -5.7252389 -3.2448298 -3.2448215 -3.2397032 -3.2396865 -3.2142261 -3.2142052 -1.9876292 -1.9873709 -1.9840383 -1.9835823 -1.9833305 -1.9832360 -1.9816670 -1.9813913 -1.9780728 -1.9779107 -1.9778192 -1.9775088 -1.9771716 -1.9770506 -1.9768594 -1.9766129 -1.9749519 -1.9743602 -1.9732227 -1.9728115 -0.4265604 -0.2415079 -0.1683261 -0.1334935 0.1726120 0.2405236 0.3295854 0.3699396 0.3912256 0.4310891 0.5037559 0.5343169 0.5440478 0.5450207 0.5820376 0.6051238 0.6092393 0.6130773 0.7399157 0.7737308 0.9246721 0.9329441 0.9805996 0.9988090 1.0530764 1.0707641 1.1032875 1.2790748 1.3019006 1.4602582 1.4869618 1.4875902 1.4968201 1.5308717 1.5534114 1.5697847 1.6169492 1.6260033 1.6347664 1.7016147 1.7055761 1.7126991 1.7513258 1.7602197 1.9554405 1.9780905 1.9859568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7895.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.552 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06498 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252487 -5.7252387 -3.2448327 -3.2448244 -3.2397029 -3.2396862 -3.2142258 -3.2142049 -1.9876271 -1.9873690 -1.9840391 -1.9835832 -1.9833280 -1.9832334 -1.9816676 -1.9813920 -1.9780735 -1.9779114 -1.9778201 -1.9775098 -1.9771714 -1.9770499 -1.9768594 -1.9766123 -1.9749517 -1.9743601 -1.9732225 -1.9728116 -0.4264728 -0.2414337 -0.1682518 -0.1334249 0.1727092 0.2406008 0.3296042 0.3700193 0.3912533 0.4311249 0.5036854 0.5343105 0.5440357 0.5450038 0.5820334 0.6050469 0.6092210 0.6130333 0.7397823 0.7732962 0.9240214 0.9328907 0.9806919 0.9988555 1.0524960 1.0700285 1.1034100 1.2789348 1.3027389 1.4604536 1.4868810 1.4883279 1.4964203 1.5308192 1.5540830 1.5699204 1.6169339 1.6255370 1.6346626 1.7008184 1.7055031 1.7130469 1.7505751 1.7593936 1.9564617 1.9793891 1.9868604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.552 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06553 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252484 -5.7252385 -3.2448357 -3.2448273 -3.2397026 -3.2396859 -3.2142256 -3.2142047 -1.9876250 -1.9873670 -1.9840399 -1.9835842 -1.9833254 -1.9832308 -1.9816682 -1.9813928 -1.9780742 -1.9779122 -1.9778210 -1.9775107 -1.9771712 -1.9770491 -1.9768593 -1.9766116 -1.9749515 -1.9743601 -1.9732224 -1.9728116 -0.4263844 -0.2413589 -0.1681770 -0.1333557 0.1728072 0.2406787 0.3296232 0.3700997 0.3912813 0.4311611 0.5036138 0.5343039 0.5440236 0.5449867 0.5820290 0.6049694 0.6092025 0.6129889 0.7396450 0.7728633 0.9233681 0.9328360 0.9807848 0.9989011 1.0519144 1.0692898 1.1035336 1.2787932 1.3035818 1.4606467 1.4867992 1.4890675 1.4960033 1.5307717 1.5547599 1.5700633 1.6169138 1.6250787 1.6345562 1.7000316 1.7054294 1.7133943 1.7498304 1.7585668 1.9574860 1.9806883 1.9877589 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7895.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.552 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06608 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252482 -5.7252383 -3.2448386 -3.2448303 -3.2397022 -3.2396856 -3.2142253 -3.2142044 -1.9876228 -1.9873651 -1.9840408 -1.9835851 -1.9833228 -1.9832282 -1.9816689 -1.9813936 -1.9780750 -1.9779129 -1.9778219 -1.9775117 -1.9771711 -1.9770483 -1.9768593 -1.9766109 -1.9749513 -1.9743600 -1.9732222 -1.9728117 -0.4262954 -0.2412835 -0.1681015 -0.1332859 0.1729060 0.2407572 0.3296423 0.3701807 0.3913095 0.4311975 0.5035414 0.5342972 0.5440113 0.5449695 0.5820247 0.6048913 0.6091837 0.6129441 0.7395036 0.7724323 0.9227123 0.9327800 0.9808785 0.9989459 1.0513316 1.0685480 1.1036581 1.2786498 1.3044293 1.4608376 1.4867163 1.4898091 1.4955699 1.5307282 1.5554421 1.5702135 1.6168887 1.6246286 1.6344473 1.6992545 1.7053549 1.7137412 1.7490917 1.7577395 1.9585134 1.9819878 1.9886524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06663 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252480 -5.7252380 -3.2448416 -3.2448332 -3.2397019 -3.2396853 -3.2142250 -3.2142041 -1.9876207 -1.9873631 -1.9840416 -1.9835860 -1.9833202 -1.9832256 -1.9816695 -1.9813944 -1.9780757 -1.9779136 -1.9778228 -1.9775127 -1.9771709 -1.9770475 -1.9768592 -1.9766102 -1.9749511 -1.9743599 -1.9732220 -1.9728117 -0.4262055 -0.2412075 -0.1680253 -0.1332156 0.1730056 0.2408364 0.3296615 0.3702624 0.3913379 0.4312342 0.5034679 0.5342903 0.5439990 0.5449520 0.5820203 0.6048125 0.6091647 0.6128990 0.7393580 0.7720034 0.9220540 0.9327228 0.9809728 0.9989897 1.0507476 1.0678033 1.1037838 1.2785048 1.3052813 1.4610263 1.4866325 1.4905525 1.4951208 1.5306877 1.5561294 1.5703714 1.6168584 1.6241870 1.6343356 1.6984875 1.7052797 1.7140876 1.7483593 1.7569117 1.9595439 1.9832877 1.9895406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7895.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.552 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06718 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252477 -5.7252378 -3.2448446 -3.2448362 -3.2397016 -3.2396849 -3.2142248 -3.2142039 -1.9876185 -1.9873612 -1.9840424 -1.9835870 -1.9833175 -1.9832229 -1.9816701 -1.9813952 -1.9780765 -1.9779144 -1.9778238 -1.9775136 -1.9771707 -1.9770467 -1.9768592 -1.9766096 -1.9749509 -1.9743599 -1.9732218 -1.9728118 -0.4261150 -0.2411308 -0.1679486 -0.1331446 0.1731061 0.2409163 0.3296809 0.3703447 0.3913665 0.4312712 0.5033935 0.5342833 0.5439866 0.5449344 0.5820158 0.6047332 0.6091455 0.6128536 0.7392082 0.7715767 0.9213932 0.9326642 0.9810678 0.9990326 1.0501626 1.0670557 1.1039104 1.2783581 1.3061378 1.4612128 1.4865476 1.4912976 1.4946567 1.5306489 1.5568217 1.5705369 1.6168227 1.6237542 1.6342213 1.6977307 1.7052037 1.7144335 1.7476331 1.7560835 1.9605774 1.9845881 1.9904235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06773 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252475 -5.7252376 -3.2448476 -3.2448393 -3.2397013 -3.2396846 -3.2142245 -3.2142036 -1.9876163 -1.9873592 -1.9840433 -1.9835879 -1.9833149 -1.9832202 -1.9816708 -1.9813960 -1.9780772 -1.9779151 -1.9778247 -1.9775146 -1.9771705 -1.9770460 -1.9768592 -1.9766089 -1.9749507 -1.9743598 -1.9732216 -1.9728118 -0.4260237 -0.2410536 -0.1678712 -0.1330731 0.1732074 0.2409967 0.3297003 0.3704276 0.3913953 0.4313085 0.5033182 0.5342761 0.5439741 0.5449166 0.5820113 0.6046533 0.6091261 0.6128077 0.7390539 0.7711525 0.9207301 0.9326044 0.9811635 0.9990747 1.0495765 1.0663051 1.1040382 1.2782097 1.3069988 1.4613969 1.4864617 1.4920444 1.4941783 1.5306109 1.5575190 1.5707104 1.6167813 1.6233305 1.6341043 1.6969845 1.7051270 1.7147789 1.7469132 1.7552549 1.9616140 1.9858887 1.9913011 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.552 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06828 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252473 -5.7252373 -3.2448507 -3.2448423 -3.2397009 -3.2396843 -3.2142242 -3.2142033 -1.9876141 -1.9873572 -1.9840441 -1.9835889 -1.9833122 -1.9832175 -1.9816714 -1.9813968 -1.9780780 -1.9779159 -1.9778256 -1.9775156 -1.9771703 -1.9770451 -1.9768591 -1.9766082 -1.9749505 -1.9743597 -1.9732214 -1.9728119 -0.4259317 -0.2409757 -0.1677932 -0.1330011 0.1733095 0.2410778 0.3297199 0.3705112 0.3914244 0.4313460 0.5032418 0.5342687 0.5439616 0.5448985 0.5820067 0.6045727 0.6091064 0.6127616 0.7388950 0.7707309 0.9200645 0.9325431 0.9812599 0.9991159 1.0489895 1.0655517 1.1041669 1.2780596 1.3078641 1.4615789 1.4863748 1.4927928 1.4936863 1.5305726 1.5582212 1.5708918 1.6167340 1.6229160 1.6339845 1.6962491 1.7050495 1.7151239 1.7461998 1.7544260 1.9626535 1.9871898 1.9921731 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7895.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06883 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252470 -5.7252371 -3.2448537 -3.2448454 -3.2397006 -3.2396840 -3.2142240 -3.2142031 -1.9876119 -1.9873551 -1.9840450 -1.9835899 -1.9833095 -1.9832148 -1.9816720 -1.9813976 -1.9780788 -1.9779167 -1.9778266 -1.9775166 -1.9771701 -1.9770443 -1.9768591 -1.9766075 -1.9749503 -1.9743597 -1.9732212 -1.9728119 -0.4258389 -0.2408972 -0.1677146 -0.1329284 0.1734124 0.2411596 0.3297397 0.3705955 0.3914536 0.4313839 0.5031644 0.5342612 0.5439489 0.5448803 0.5820021 0.6044916 0.6090866 0.6127151 0.7387315 0.7703120 0.9193966 0.9324805 0.9813570 0.9991563 1.0484016 1.0647955 1.1042967 1.2779077 1.3087338 1.4617585 1.4862869 1.4931814 1.4935426 1.5305330 1.5589282 1.5710815 1.6166806 1.6225111 1.6338620 1.6955249 1.7049713 1.7154683 1.7454929 1.7535969 1.9636959 1.9884911 1.9930395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.552 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06938 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252468 -5.7252368 -3.2448568 -3.2448485 -3.2397003 -3.2396836 -3.2142237 -3.2142028 -1.9876096 -1.9873531 -1.9840458 -1.9835908 -1.9833067 -1.9832121 -1.9816727 -1.9813984 -1.9780795 -1.9779174 -1.9778275 -1.9775176 -1.9771699 -1.9770435 -1.9768590 -1.9766067 -1.9749501 -1.9743596 -1.9732210 -1.9728120 -0.4257454 -0.2408181 -0.1676354 -0.1328552 0.1735161 0.2412420 0.3297595 0.3706804 0.3914830 0.4314220 0.5030860 0.5342535 0.5439362 0.5448619 0.5819975 0.6044099 0.6090664 0.6126682 0.7385631 0.7698961 0.9187263 0.9324165 0.9814547 0.9991957 1.0478129 1.0640365 1.1044276 1.2777541 1.3096078 1.4619358 1.4861979 1.4926643 1.4942937 1.5304912 1.5596399 1.5712794 1.6166209 1.6221161 1.6337366 1.6948120 1.7048923 1.7158122 1.7447926 1.7527677 1.9647413 1.9897928 1.9939001 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.06993 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252465 -5.7252366 -3.2448599 -3.2448516 -3.2396999 -3.2396833 -3.2142234 -3.2142025 -1.9876074 -1.9873510 -1.9840467 -1.9835918 -1.9833040 -1.9832093 -1.9816733 -1.9813992 -1.9780803 -1.9779182 -1.9778285 -1.9775186 -1.9771697 -1.9770427 -1.9768590 -1.9766060 -1.9749499 -1.9743595 -1.9732208 -1.9728120 -0.4256511 -0.2407383 -0.1675555 -0.1327814 0.1736207 0.2413251 0.3297795 0.3707659 0.3915127 0.4314605 0.5030066 0.5342457 0.5439234 0.5448433 0.5819928 0.6043275 0.6090461 0.6126210 0.7383898 0.7694834 0.9180537 0.9323511 0.9815532 0.9992344 1.0472235 1.0632748 1.1045595 1.2775988 1.3104860 1.4621109 1.4861079 1.4921356 1.4950461 1.5304462 1.5603562 1.5714856 1.6165547 1.6217311 1.6336085 1.6941109 1.7048125 1.7161557 1.7440989 1.7519383 1.9657895 1.9910947 1.9947549 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07048 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252463 -5.7252364 -3.2448631 -3.2448547 -3.2396996 -3.2396830 -3.2142231 -3.2142022 -1.9876051 -1.9873490 -1.9840476 -1.9835928 -1.9833012 -1.9832066 -1.9816740 -1.9814000 -1.9780811 -1.9779190 -1.9778294 -1.9775196 -1.9771696 -1.9770419 -1.9768589 -1.9766053 -1.9749497 -1.9743595 -1.9732206 -1.9728120 -0.4255561 -0.2406580 -0.1674750 -0.1327070 0.1737260 0.2414088 0.3297996 0.3708520 0.3915426 0.4314992 0.5029261 0.5342376 0.5439106 0.5448244 0.5819880 0.6042446 0.6090255 0.6125734 0.7382115 0.7690739 0.9173787 0.9322842 0.9816523 0.9992722 1.0466334 1.0625104 1.1046924 1.2774416 1.3113685 1.4622836 1.4860168 1.4915958 1.4957997 1.5303971 1.5610770 1.5717003 1.6164816 1.6213565 1.6334775 1.6934217 1.7047319 1.7164986 1.7434121 1.7511089 1.9668406 1.9923969 1.9956038 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07104 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252460 -5.7252361 -3.2448662 -3.2448579 -3.2396992 -3.2396826 -3.2142228 -3.2142020 -1.9876028 -1.9873469 -1.9840484 -1.9835938 -1.9832984 -1.9832038 -1.9816747 -1.9814008 -1.9780819 -1.9779198 -1.9778304 -1.9775207 -1.9771694 -1.9770410 -1.9768589 -1.9766046 -1.9749495 -1.9743594 -1.9732204 -1.9728121 -0.4254603 -0.2405770 -0.1673939 -0.1326321 0.1738322 0.2414931 0.3298198 0.3709388 0.3915726 0.4315382 0.5028446 0.5342294 0.5438976 0.5448054 0.5819832 0.6041611 0.6090047 0.6125255 0.7380279 0.7686680 0.9167015 0.9322158 0.9817521 0.9993091 1.0460428 1.0617434 1.1048263 1.2772827 1.3122551 1.4624541 1.4859247 1.4910457 1.4965543 1.5303431 1.5618022 1.5719234 1.6164015 1.6209926 1.6333437 1.6927449 1.7046506 1.7168411 1.7427321 1.7502795 1.9678945 1.9936993 1.9964466 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07159 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252458 -5.7252359 -3.2448694 -3.2448611 -3.2396989 -3.2396823 -3.2142225 -3.2142017 -1.9876005 -1.9873448 -1.9840493 -1.9835948 -1.9832956 -1.9832009 -1.9816753 -1.9814017 -1.9780827 -1.9779206 -1.9778313 -1.9775217 -1.9771692 -1.9770402 -1.9768588 -1.9766038 -1.9749493 -1.9743593 -1.9732202 -1.9728121 -0.4253639 -0.2404954 -0.1673122 -0.1325566 0.1739392 0.2415781 0.3298402 0.3710263 0.3916029 0.4315775 0.5027621 0.5342210 0.5438846 0.5447861 0.5819784 0.6040770 0.6089837 0.6124772 0.7378390 0.7682657 0.9160221 0.9321458 0.9818525 0.9993453 1.0454516 1.0609738 1.1049613 1.2771220 1.3131457 1.4626222 1.4858315 1.4904857 1.4973099 1.5302834 1.5625317 1.5721550 1.6163142 1.6206396 1.6332070 1.6920806 1.7045684 1.7171830 1.7420590 1.7494503 1.9689512 1.9950019 1.9972833 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07214 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252455 -5.7252356 -3.2448726 -3.2448643 -3.2396986 -3.2396819 -3.2142223 -3.2142014 -1.9875982 -1.9873426 -1.9840502 -1.9835958 -1.9832928 -1.9831981 -1.9816760 -1.9814025 -1.9780835 -1.9779214 -1.9778323 -1.9775227 -1.9771690 -1.9770393 -1.9768588 -1.9766031 -1.9749490 -1.9743593 -1.9732199 -1.9728122 -0.4252666 -0.2404132 -0.1672298 -0.1324805 0.1740470 0.2416638 0.3298606 0.3711143 0.3916334 0.4316171 0.5026784 0.5342125 0.5438715 0.5447667 0.5819735 0.6039923 0.6089624 0.6124286 0.7376447 0.7678672 0.9153404 0.9320744 0.9819537 0.9993806 1.0448599 1.0602016 1.1050973 1.2769595 1.3140405 1.4627880 1.4857372 1.4899164 1.4980663 1.5302172 1.5632653 1.5723949 1.6162193 1.6202979 1.6330675 1.6914292 1.7044855 1.7175245 1.7413930 1.7486211 1.9700107 1.9963046 1.9981137 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07269 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252453 -5.7252354 -3.2448759 -3.2448675 -3.2396982 -3.2396816 -3.2142220 -3.2142011 -1.9875958 -1.9873405 -1.9840511 -1.9835968 -1.9832899 -1.9831952 -1.9816767 -1.9814033 -1.9780843 -1.9779222 -1.9778333 -1.9775238 -1.9771688 -1.9770385 -1.9768587 -1.9766023 -1.9749488 -1.9743592 -1.9732197 -1.9728122 -0.4251687 -0.2403304 -0.1671468 -0.1324038 0.1741556 0.2417500 0.3298812 0.3712030 0.3916641 0.4316570 0.5025937 0.5342037 0.5438584 0.5447470 0.5819685 0.6039070 0.6089408 0.6123796 0.7374448 0.7674728 0.9146565 0.9320013 0.9820554 0.9994151 1.0442679 1.0594269 1.1052344 1.2767951 1.3149392 1.4629515 1.4856419 1.4893383 1.4988235 1.5301439 1.5640031 1.5726433 1.6161168 1.6199676 1.6329251 1.6907910 1.7044018 1.7178655 1.7407340 1.7477922 1.9710730 1.9976076 1.9989377 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07324 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252450 -5.7252351 -3.2448791 -3.2448708 -3.2396978 -3.2396812 -3.2142217 -3.2142008 -1.9875935 -1.9873383 -1.9840520 -1.9835979 -1.9832871 -1.9831924 -1.9816773 -1.9814042 -1.9780851 -1.9779230 -1.9778343 -1.9775248 -1.9771686 -1.9770376 -1.9768586 -1.9766016 -1.9749486 -1.9743591 -1.9732195 -1.9728122 -0.4250700 -0.2402470 -0.1670632 -0.1323266 0.1742651 0.2418370 0.3299019 0.3712924 0.3916949 0.4316971 0.5025080 0.5341947 0.5438451 0.5447271 0.5819635 0.6038212 0.6089191 0.6123302 0.7372392 0.7670825 0.9139704 0.9319267 0.9821579 0.9994488 1.0436755 1.0586498 1.1053725 1.2766289 1.3158419 1.4631126 1.4855455 1.4887519 1.4995814 1.5300628 1.5647447 1.5729000 1.6160063 1.6196492 1.6327798 1.6901663 1.7043173 1.7182060 1.7400823 1.7469635 1.9721380 1.9989107 1.9997551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07379 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252448 -5.7252349 -3.2448824 -3.2448741 -3.2396975 -3.2396809 -3.2142214 -3.2142005 -1.9875911 -1.9873362 -1.9840529 -1.9835989 -1.9832842 -1.9831895 -1.9816780 -1.9814050 -1.9780859 -1.9779238 -1.9778353 -1.9775259 -1.9771684 -1.9770368 -1.9768586 -1.9766008 -1.9749484 -1.9743591 -1.9732193 -1.9728123 -0.4249705 -0.2401630 -0.1669790 -0.1322488 0.1743753 0.2419245 0.3299227 0.3713824 0.3917260 0.4317376 0.5024211 0.5341856 0.5438318 0.5447070 0.5819584 0.6037347 0.6088971 0.6122806 0.7370278 0.7666965 0.9132822 0.9318504 0.9822610 0.9994816 1.0430829 1.0578702 1.1055116 1.2764609 1.3167484 1.4632714 1.4854481 1.4881577 1.5003398 1.5299732 1.5654902 1.5731649 1.6158876 1.6193428 1.6326316 1.6895554 1.7042319 1.7185460 1.7394379 1.7461352 1.9732057 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07434 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252445 -5.7252346 -3.2448857 -3.2448774 -3.2396971 -3.2396805 -3.2142211 -3.2142002 -1.9875887 -1.9873340 -1.9840538 -1.9835999 -1.9832812 -1.9831865 -1.9816787 -1.9814059 -1.9780867 -1.9779246 -1.9778363 -1.9775269 -1.9771682 -1.9770359 -1.9768585 -1.9766001 -1.9749481 -1.9743590 -1.9732191 -1.9728123 -0.4248703 -0.2400783 -0.1668941 -0.1321704 0.1744864 0.2420127 0.3299436 0.3714730 0.3917573 0.4317783 0.5023331 0.5341762 0.5438185 0.5446867 0.5819533 0.6036477 0.6088748 0.6122306 0.7368104 0.7663151 0.9125919 0.9317724 0.9823648 0.9995137 1.0424902 1.0570883 1.1056517 1.2762910 1.3176589 1.4634278 1.4853496 1.4875561 1.5010986 1.5298747 1.5662394 1.5734378 1.6157605 1.6190489 1.6324806 1.6889585 1.7041458 1.7188855 1.7388008 1.7453072 1.9742761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07489 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252442 -5.7252344 -3.2448890 -3.2448807 -3.2396968 -3.2396802 -3.2142208 -3.2141999 -1.9875863 -1.9873318 -1.9840547 -1.9836010 -1.9832783 -1.9831836 -1.9816794 -1.9814067 -1.9780875 -1.9779254 -1.9778373 -1.9775280 -1.9771679 -1.9770350 -1.9768585 -1.9765993 -1.9749479 -1.9743589 -1.9732189 -1.9728124 -0.4247694 -0.2399931 -0.1668087 -0.1320915 0.1745982 0.2421016 0.3299647 0.3715642 0.3917888 0.4318193 0.5022440 0.5341667 0.5438050 0.5446662 0.5819482 0.6035601 0.6088523 0.6121802 0.7365870 0.7659383 0.9118994 0.9316927 0.9824692 0.9995450 1.0418973 1.0563040 1.1057928 1.2761193 1.3185731 1.4635820 1.4852500 1.4869475 1.5018578 1.5297668 1.5669922 1.5737187 1.6156248 1.6187676 1.6323268 1.6883760 1.7040588 1.7192246 1.7381712 1.7444797 1.9753491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07544 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252440 -5.7252341 -3.2448924 -3.2448840 -3.2396964 -3.2396798 -3.2142205 -3.2141996 -1.9875839 -1.9873296 -1.9840557 -1.9836020 -1.9832754 -1.9831806 -1.9816801 -1.9814076 -1.9780883 -1.9779262 -1.9778383 -1.9775291 -1.9771677 -1.9770341 -1.9768584 -1.9765985 -1.9749477 -1.9743588 -1.9732186 -1.9728124 -0.4246678 -0.2399072 -0.1667226 -0.1320119 0.1747109 0.2421911 0.3299858 0.3716561 0.3918205 0.4318606 0.5021537 0.5341570 0.5437915 0.5446455 0.5819430 0.6034719 0.6088295 0.6121295 0.7363575 0.7655663 0.9112049 0.9316113 0.9825743 0.9995755 1.0413044 1.0555174 1.1059350 1.2759456 1.3194911 1.4637337 1.4851493 1.4863324 1.5026171 1.5296489 1.5677484 1.5740072 1.6154803 1.6184993 1.6321701 1.6878082 1.7039710 1.7195632 1.7375491 1.7436527 1.9764248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07599 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252437 -5.7252338 -3.2448957 -3.2448874 -3.2396960 -3.2396795 -3.2142202 -3.2141993 -1.9875814 -1.9873273 -1.9840566 -1.9836031 -1.9832724 -1.9831777 -1.9816808 -1.9814085 -1.9780892 -1.9779271 -1.9778393 -1.9775302 -1.9771675 -1.9770332 -1.9768584 -1.9765977 -1.9749475 -1.9743588 -1.9732184 -1.9728124 -0.4245653 -0.2398207 -0.1666358 -0.1319318 0.1748244 0.2422812 0.3300071 0.3717486 0.3918524 0.4319022 0.5020623 0.5341470 0.5437779 0.5446245 0.5819377 0.6033831 0.6088065 0.6120784 0.7361217 0.7651993 0.9105083 0.9315282 0.9826800 0.9996052 1.0407116 1.0547285 1.1060782 1.2757701 1.3204128 1.4638832 1.4850475 1.4857111 1.5033766 1.5295207 1.5685078 1.5743031 1.6153267 1.6182443 1.6320105 1.6872554 1.7038823 1.7199014 1.7369346 1.7428263 1.9775031 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07654 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252435 -5.7252336 -3.2448991 -3.2448908 -3.2396957 -3.2396791 -3.2142199 -3.2141990 -1.9875790 -1.9873251 -1.9840575 -1.9836042 -1.9832694 -1.9831747 -1.9816814 -1.9814094 -1.9780900 -1.9779279 -1.9778403 -1.9775313 -1.9771673 -1.9770323 -1.9768583 -1.9765970 -1.9749472 -1.9743587 -1.9732182 -1.9728125 -0.4244622 -0.2397336 -0.1665485 -0.1318512 0.1749387 0.2423720 0.3300285 0.3718417 0.3918845 0.4319440 0.5019698 0.5341369 0.5437643 0.5446033 0.5819324 0.6032937 0.6087833 0.6120270 0.7358796 0.7648374 0.9098097 0.9314432 0.9827864 0.9996341 1.0401188 1.0539374 1.1062224 1.2755926 1.3213381 1.4640302 1.4849446 1.4850840 1.5041361 1.5293819 1.5692704 1.5746063 1.6151639 1.6180029 1.6318483 1.6867177 1.7037928 1.7202391 1.7363279 1.7420005 1.9785840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07709 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252432 -5.7252333 -3.2449025 -3.2448942 -3.2396953 -3.2396787 -3.2142196 -3.2141987 -1.9875765 -1.9873228 -1.9840584 -1.9836053 -1.9832663 -1.9831716 -1.9816821 -1.9814102 -1.9780908 -1.9779287 -1.9778413 -1.9775324 -1.9771671 -1.9770314 -1.9768583 -1.9765962 -1.9749470 -1.9743586 -1.9732180 -1.9728125 -0.4243583 -0.2396459 -0.1664605 -0.1317699 0.1750538 0.2424634 0.3300500 0.3719355 0.3919168 0.4319862 0.5018761 0.5341265 0.5437505 0.5445819 0.5819270 0.6032038 0.6087597 0.6119752 0.7356310 0.7644808 0.9091091 0.9313564 0.9828934 0.9996623 1.0395262 1.0531441 1.1063676 1.2754132 1.3222671 1.4641750 1.4844514 1.4848407 1.5048954 1.5292320 1.5700360 1.5749163 1.6149916 1.6177754 1.6316832 1.6861956 1.7037025 1.7205764 1.7357289 1.7411754 1.9796675 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07764 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252429 -5.7252331 -3.2449060 -3.2448976 -3.2396949 -3.2396784 -3.2142193 -3.2141984 -1.9875740 -1.9873205 -1.9840594 -1.9836063 -1.9832633 -1.9831686 -1.9816829 -1.9814111 -1.9780917 -1.9779296 -1.9778424 -1.9775335 -1.9771669 -1.9770305 -1.9768582 -1.9765954 -1.9749467 -1.9743585 -1.9732177 -1.9728125 -0.4242537 -0.2395576 -0.1663719 -0.1316881 0.1751698 0.2425555 0.3300716 0.3720299 0.3919492 0.4320286 0.5017812 0.5341159 0.5437368 0.5445603 0.5819216 0.6031133 0.6087360 0.6119231 0.7353760 0.7641295 0.9084065 0.9312677 0.9830010 0.9996896 1.0389339 1.0523486 1.1065138 1.2752319 1.3231996 1.4643174 1.4838136 1.4847356 1.5056545 1.5290709 1.5708043 1.5752328 1.6148098 1.6175622 1.6315155 1.6856892 1.7036113 1.7209133 1.7351378 1.7403510 1.9807535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07819 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252426 -5.7252328 -3.2449094 -3.2449011 -3.2396946 -3.2396780 -3.2142190 -3.2141981 -1.9875715 -1.9873182 -1.9840603 -1.9836074 -1.9832602 -1.9831655 -1.9816836 -1.9814120 -1.9780925 -1.9779304 -1.9778434 -1.9775346 -1.9771667 -1.9770295 -1.9768582 -1.9765946 -1.9749465 -1.9743585 -1.9732175 -1.9728126 -0.4241483 -0.2394687 -0.1662827 -0.1316057 0.1752865 0.2426482 0.3300933 0.3721249 0.3919819 0.4320713 0.5016851 0.5341051 0.5437229 0.5445384 0.5819161 0.6030223 0.6087119 0.6118707 0.7351143 0.7637837 0.9077020 0.9311771 0.9831093 0.9997163 1.0383419 1.0515511 1.1066611 1.2750486 1.3241356 1.4644574 1.4831710 1.4846295 1.5064133 1.5288984 1.5715754 1.5755556 1.6146182 1.6173636 1.6313452 1.6851989 1.7035192 1.7212497 1.7345546 1.7395274 1.9818421 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07874 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252424 -5.7252325 -3.2449129 -3.2449046 -3.2396942 -3.2396776 -3.2142186 -3.2141978 -1.9875690 -1.9873159 -1.9840613 -1.9836085 -1.9832572 -1.9831624 -1.9816843 -1.9814129 -1.9780934 -1.9779313 -1.9778445 -1.9775357 -1.9771665 -1.9770286 -1.9768581 -1.9765938 -1.9749463 -1.9743584 -1.9732173 -1.9728126 -0.4240422 -0.2393791 -0.1661929 -0.1315228 0.1754040 0.2427416 0.3301151 0.3722205 0.3920148 0.4321143 0.5015878 0.5340941 0.5437090 0.5445163 0.5819106 0.6029306 0.6086876 0.6118179 0.7348460 0.7634435 0.9069955 0.9310846 0.9832183 0.9997421 1.0377502 1.0507514 1.1068093 1.2748634 1.3250750 1.4645951 1.4825238 1.4845223 1.5071715 1.5287142 1.5723489 1.5758841 1.6144167 1.6171799 1.6311722 1.6847248 1.7034263 1.7215858 1.7339794 1.7387047 1.9829332 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07930 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252421 -5.7252322 -3.2449164 -3.2449081 -3.2396938 -3.2396772 -3.2142183 -3.2141975 -1.9875665 -1.9873136 -1.9840623 -1.9836096 -1.9832541 -1.9831593 -1.9816850 -1.9814138 -1.9780942 -1.9779322 -1.9778455 -1.9775368 -1.9771662 -1.9770277 -1.9768580 -1.9765929 -1.9749460 -1.9743583 -1.9732170 -1.9728126 -0.4239354 -0.2392890 -0.1661024 -0.1314392 0.1755224 0.2428356 0.3301370 0.3723167 0.3920479 0.4321575 0.5014893 0.5340828 0.5436950 0.5444939 0.5819050 0.6028384 0.6086631 0.6117648 0.7345710 0.7631090 0.9062871 0.9309902 0.9833278 0.9997672 1.0371591 1.0499498 1.1069586 1.2746762 1.3260179 1.4647304 1.4818723 1.4844140 1.5079291 1.5285181 1.5731246 1.5762180 1.6142052 1.6170114 1.6309968 1.6842672 1.7033324 1.7219215 1.7334123 1.7378829 1.9840268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.07985 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252418 -5.7252320 -3.2449199 -3.2449116 -3.2396934 -3.2396769 -3.2142180 -3.2141972 -1.9875639 -1.9873112 -1.9840632 -1.9836107 -1.9832509 -1.9831562 -1.9816857 -1.9814147 -1.9780951 -1.9779330 -1.9778466 -1.9775379 -1.9771660 -1.9770267 -1.9768580 -1.9765921 -1.9749458 -1.9743582 -1.9732168 -1.9728127 -0.4238278 -0.2391982 -0.1660114 -0.1313551 0.1756416 0.2429302 0.3301591 0.3724136 0.3920811 0.4322011 0.5013896 0.5340713 0.5436810 0.5444714 0.5818994 0.6027457 0.6086383 0.6117113 0.7342892 0.7627803 0.9055769 0.9308937 0.9834380 0.9997916 1.0365684 1.0491461 1.1071088 1.2744870 1.3269641 1.4648634 1.4812167 1.4843045 1.5086860 1.5283101 1.5739025 1.5765568 1.6139834 1.6168585 1.6308190 1.6838264 1.7032377 1.7222568 1.7328535 1.7370620 1.9851229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08040 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252415 -5.7252317 -3.2449235 -3.2449151 -3.2396930 -3.2396765 -3.2142177 -3.2141969 -1.9875614 -1.9873089 -1.9840642 -1.9836118 -1.9832478 -1.9831531 -1.9816864 -1.9814156 -1.9780959 -1.9779339 -1.9778476 -1.9775391 -1.9771658 -1.9770258 -1.9768579 -1.9765913 -1.9749455 -1.9743582 -1.9732166 -1.9728127 -0.4237195 -0.2391069 -0.1659197 -0.1312705 0.1757616 0.2430255 0.3301812 0.3725111 0.3921146 0.4322449 0.5012887 0.5340596 0.5436668 0.5444485 0.5818937 0.6026523 0.6086132 0.6116574 0.7340006 0.7624575 0.9048647 0.9307952 0.9835489 0.9998152 1.0359784 1.0483404 1.1072601 1.2742957 1.3279136 1.4649940 1.4805574 1.4841940 1.5094421 1.5280902 1.5746822 1.5769001 1.6137513 1.6167215 1.6306388 1.6834025 1.7031421 1.7225917 1.7323028 1.7362422 1.9862215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08095 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252413 -5.7252314 -3.2449270 -3.2449187 -3.2396926 -3.2396761 -3.2142174 -3.2141966 -1.9875588 -1.9873065 -1.9840652 -1.9836130 -1.9832446 -1.9831499 -1.9816872 -1.9814165 -1.9780968 -1.9779348 -1.9778487 -1.9775402 -1.9771656 -1.9770248 -1.9768579 -1.9765905 -1.9749453 -1.9743581 -1.9732163 -1.9728127 -0.4236105 -0.2390149 -0.1658273 -0.1311852 0.1758824 0.2431214 0.3302034 0.3726092 0.3921483 0.4322890 0.5011865 0.5340477 0.5436527 0.5444255 0.5818879 0.6025584 0.6085879 0.6116033 0.7337052 0.7621406 0.9041508 0.9306946 0.9836603 0.9998380 1.0353890 1.0475328 1.1074124 1.2741025 1.3288663 1.4651222 1.4798945 1.4840825 1.5101971 1.5278581 1.5754637 1.5772474 1.6135089 1.6166008 1.6304564 1.6829957 1.7030455 1.7229263 1.7317605 1.7354235 1.9873225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08150 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252410 -5.7252312 -3.2449306 -3.2449223 -3.2396922 -3.2396757 -3.2142170 -3.2141962 -1.9875562 -1.9873041 -1.9840662 -1.9836141 -1.9832414 -1.9831467 -1.9816879 -1.9814174 -1.9780977 -1.9779357 -1.9778498 -1.9775414 -1.9771654 -1.9770238 -1.9768578 -1.9765896 -1.9749450 -1.9743580 -1.9732161 -1.9728128 -0.4235007 -0.2389223 -0.1657344 -0.1310994 0.1760040 0.2432179 0.3302258 0.3727080 0.3921821 0.4323334 0.5010830 0.5340355 0.5436384 0.5444022 0.5818821 0.6024640 0.6085622 0.6115488 0.7334030 0.7618298 0.9034351 0.9305918 0.9837724 0.9998602 1.0348004 1.0467233 1.1075657 1.2739072 1.3298222 1.4652482 1.4792283 1.4839698 1.5109509 1.5276140 1.5762465 1.5775981 1.6132560 1.6164967 1.6302719 1.6826062 1.7029480 1.7232606 1.7312266 1.7346059 1.9884260 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7895.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08205 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252407 -5.7252309 -3.2449342 -3.2449259 -3.2396919 -3.2396753 -3.2142167 -3.2141959 -1.9875536 -1.9873017 -1.9840671 -1.9836152 -1.9832382 -1.9831435 -1.9816886 -1.9814184 -1.9780986 -1.9779365 -1.9778508 -1.9775425 -1.9771651 -1.9770229 -1.9768577 -1.9765888 -1.9749447 -1.9743579 -1.9732158 -1.9728128 -0.4233901 -0.2388291 -0.1656408 -0.1310130 0.1761264 0.2433151 0.3302482 0.3728073 0.3922162 0.4323780 0.5009782 0.5340231 0.5436241 0.5443787 0.5818763 0.6023690 0.6085364 0.6114939 0.7330939 0.7615250 0.9027175 0.9304870 0.9838851 0.9998815 1.0342126 1.0459120 1.1077200 1.2737099 1.3307812 1.4653717 1.4785590 1.4838560 1.5117035 1.5273578 1.5770305 1.5779518 1.6129926 1.6164095 1.6300855 1.6822342 1.7028496 1.7235946 1.7307011 1.7337896 1.9895319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08260 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252404 -5.7252306 -3.2449379 -3.2449295 -3.2396915 -3.2396749 -3.2142164 -3.2141956 -1.9875510 -1.9872993 -1.9840681 -1.9836164 -1.9832350 -1.9831403 -1.9816894 -1.9814193 -1.9780994 -1.9779374 -1.9778519 -1.9775437 -1.9771649 -1.9770219 -1.9768577 -1.9765879 -1.9749445 -1.9743578 -1.9732156 -1.9728128 -0.4232789 -0.2387353 -0.1655467 -0.1309261 0.1762496 0.2434129 0.3302708 0.3729073 0.3922504 0.4324230 0.5008722 0.5340104 0.5436097 0.5443549 0.5818704 0.6022734 0.6085102 0.6114387 0.7327780 0.7612263 0.9019982 0.9303799 0.9839984 0.9999022 1.0336256 1.0450988 1.1078753 1.2735105 1.3317433 1.4654929 1.4778867 1.4837412 1.5124547 1.5270896 1.5778155 1.5783078 1.6127186 1.6163397 1.6298972 1.6818798 1.7027502 1.7239282 1.7301842 1.7329745 1.9906402 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08315 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252401 -5.7252303 -3.2449415 -3.2449332 -3.2396911 -3.2396745 -3.2142161 -3.2141953 -1.9875483 -1.9872968 -1.9840691 -1.9836175 -1.9832317 -1.9831370 -1.9816901 -1.9814202 -1.9781003 -1.9779383 -1.9778530 -1.9775449 -1.9771647 -1.9770209 -1.9768576 -1.9765871 -1.9749442 -1.9743577 -1.9732154 -1.9728129 -0.4231669 -0.2386409 -0.1654519 -0.1308386 0.1763736 0.2435114 0.3302934 0.3730079 0.3922848 0.4324682 0.5007648 0.5339975 0.5435953 0.5443308 0.5818644 0.6021773 0.6084838 0.6113832 0.7324552 0.7609338 0.9012772 0.9302706 0.9841123 0.9999221 1.0330397 1.0442838 1.1080316 1.2733091 1.3327084 1.4656118 1.4772117 1.4836253 1.5132043 1.5268094 1.5786011 1.5786656 1.6124340 1.6162875 1.6297073 1.6815431 1.7026499 1.7242616 1.7296759 1.7321607 1.9917509 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08370 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252398 -5.7252300 -3.2449452 -3.2449369 -3.2396907 -3.2396741 -3.2142157 -3.2141950 -1.9875457 -1.9872944 -1.9840701 -1.9836187 -1.9832285 -1.9831338 -1.9816908 -1.9814212 -1.9781012 -1.9779392 -1.9778541 -1.9775460 -1.9771644 -1.9770199 -1.9768576 -1.9765862 -1.9749440 -1.9743577 -1.9732151 -1.9728129 -0.4230541 -0.2385459 -0.1653565 -0.1307505 0.1764984 0.2436105 0.3303162 0.3731091 0.3923194 0.4325137 0.5006562 0.5339843 0.5435808 0.5443065 0.5818584 0.6020807 0.6084571 0.6113273 0.7321257 0.7606474 0.9005545 0.9301591 0.9842269 0.9999414 1.0324547 1.0434671 1.1081889 1.2731055 1.3336765 1.4657283 1.4765341 1.4835083 1.5139521 1.5265174 1.5790247 1.5793871 1.6121389 1.6162533 1.6295160 1.6812244 1.7025485 1.7245947 1.7291762 1.7313483 1.9928640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08425 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252395 -5.7252297 -3.2449489 -3.2449406 -3.2396903 -3.2396737 -3.2142154 -3.2141946 -1.9875430 -1.9872919 -1.9840711 -1.9836199 -1.9832252 -1.9831305 -1.9816916 -1.9814221 -1.9781021 -1.9779401 -1.9778552 -1.9775472 -1.9771642 -1.9770189 -1.9768575 -1.9765854 -1.9749437 -1.9743576 -1.9732149 -1.9728129 -0.4229406 -0.2384503 -0.1652604 -0.1306618 0.1766241 0.2437102 0.3303390 0.3732109 0.3923542 0.4325594 0.5005462 0.5339709 0.5435663 0.5442820 0.5818523 0.6019834 0.6084301 0.6112711 0.7317893 0.7603672 0.8998301 0.9300452 0.9843420 0.9999598 1.0318709 1.0426487 1.1083471 1.2728999 1.3346475 1.4658425 1.4758541 1.4833902 1.5146981 1.5262135 1.5793844 1.5801732 1.6118333 1.6162375 1.6293235 1.6809236 1.7024462 1.7249276 1.7286853 1.7305373 1.9939794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08480 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252392 -5.7252295 -3.2449526 -3.2449443 -3.2396898 -3.2396733 -3.2142151 -3.2141943 -1.9875403 -1.9872894 -1.9840722 -1.9836210 -1.9832219 -1.9831272 -1.9816924 -1.9814231 -1.9781030 -1.9779411 -1.9778563 -1.9775484 -1.9771640 -1.9770179 -1.9768574 -1.9765845 -1.9749434 -1.9743575 -1.9732146 -1.9728130 -0.4228264 -0.2383541 -0.1651638 -0.1305726 0.1767505 0.2438106 0.3303620 0.3733134 0.3923892 0.4326055 0.5004349 0.5339572 0.5435517 0.5442572 0.5818461 0.6018857 0.6084028 0.6112145 0.7314463 0.7600932 0.8991040 0.9299290 0.9844577 0.9999776 1.0312882 1.0418285 1.1085064 1.2726921 1.3356213 1.4659543 1.4751718 1.4832711 1.5154420 1.5258979 1.5797442 1.5809590 1.6115171 1.6162404 1.6291299 1.6806409 1.7023428 1.7252602 1.7282032 1.7297279 1.9950972 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08535 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252390 -5.7252292 -3.2449564 -3.2449481 -3.2396894 -3.2396729 -3.2142147 -3.2141940 -1.9875376 -1.9872869 -1.9840732 -1.9836222 -1.9832185 -1.9831239 -1.9816931 -1.9814240 -1.9781039 -1.9779420 -1.9778574 -1.9775496 -1.9771637 -1.9770169 -1.9768574 -1.9765836 -1.9749432 -1.9743574 -1.9732143 -1.9728130 -0.4227115 -0.2382572 -0.1650665 -0.1304828 0.1768778 0.2439116 0.3303850 0.3734164 0.3924244 0.4326518 0.5003222 0.5339433 0.5435370 0.5442321 0.5818399 0.6017874 0.6083752 0.6111576 0.7310966 0.7598253 0.8983763 0.9298104 0.9845741 0.9999947 1.0307067 1.0410067 1.1086667 1.2724823 1.3365979 1.4660637 1.4744875 1.4831509 1.5161838 1.5255709 1.5801035 1.5817442 1.6111906 1.6162623 1.6289356 1.6803762 1.7022384 1.7255926 1.7277299 1.7289201 1.9962173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08590 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252387 -5.7252289 -3.2449601 -3.2449518 -3.2396890 -3.2396725 -3.2142144 -3.2141936 -1.9875349 -1.9872844 -1.9840742 -1.9836234 -1.9832152 -1.9831205 -1.9816939 -1.9814250 -1.9781048 -1.9779429 -1.9778585 -1.9775508 -1.9771635 -1.9770159 -1.9768573 -1.9765827 -1.9749429 -1.9743573 -1.9732141 -1.9728130 -0.4225958 -0.2381598 -0.1649686 -0.1303925 0.1770058 0.2440133 0.3304081 0.3735200 0.3924597 0.4326984 0.5002081 0.5339290 0.5435223 0.5442068 0.5818337 0.6016885 0.6083474 0.6111004 0.7307403 0.7595636 0.8976470 0.9296894 0.9846910 1.0000110 1.0301266 1.0401833 1.1088280 1.2722702 1.3375773 1.4661708 1.4738013 1.4830297 1.5169232 1.5252324 1.5804617 1.5825284 1.6108537 1.6163035 1.6287409 1.6801298 1.7021329 1.7259249 1.7272655 1.7281139 1.9973397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08645 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252384 -5.7252286 -3.2449639 -3.2449556 -3.2396886 -3.2396721 -3.2142140 -3.2141933 -1.9875321 -1.9872819 -1.9840752 -1.9836246 -1.9832118 -1.9831172 -1.9816946 -1.9814259 -1.9781057 -1.9779438 -1.9778596 -1.9775520 -1.9771633 -1.9770148 -1.9768573 -1.9765818 -1.9749426 -1.9743572 -1.9732138 -1.9728130 -0.4224793 -0.2380618 -0.1648701 -0.1303016 0.1771347 0.2441156 0.3304314 0.3736243 0.3924953 0.4327453 0.5000927 0.5339145 0.5435075 0.5441812 0.5818274 0.6015891 0.6083193 0.6110428 0.7303775 0.7593079 0.8969161 0.9295659 0.9848086 1.0000267 1.0295478 1.0393583 1.1089902 1.2720561 1.3385593 1.4662755 1.4731132 1.4829074 1.5176600 1.5248827 1.5808182 1.5833112 1.6105066 1.6163643 1.6285460 1.6799015 1.7020264 1.7262570 1.7268102 1.7273093 1.9984644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08700 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252381 -5.7252283 -3.2449677 -3.2449594 -3.2396882 -3.2396717 -3.2142137 -3.2141930 -1.9875294 -1.9872793 -1.9840763 -1.9836258 -1.9832084 -1.9831138 -1.9816954 -1.9814269 -1.9781067 -1.9779447 -1.9778608 -1.9775532 -1.9771630 -1.9770138 -1.9768572 -1.9765809 -1.9749423 -1.9743572 -1.9732136 -1.9728131 -0.4223622 -0.2379631 -0.1647710 -0.1302101 0.1772644 0.2442185 0.3304547 0.3737292 0.3925310 0.4327924 0.4999759 0.5338998 0.5434927 0.5441553 0.5818210 0.6014892 0.6082909 0.6109849 0.7300082 0.7590584 0.8961836 0.9294400 0.9849267 1.0000417 1.0289705 1.0385317 1.1091535 1.2718397 1.3395439 1.4663779 1.4724235 1.4827841 1.5183941 1.5245219 1.5811724 1.5840921 1.6101495 1.6164451 1.6283513 1.6796914 1.7019187 1.7263638 1.7265066 1.7265889 1.9995914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08756 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252378 -5.7252280 -3.2449715 -3.2449632 -3.2396878 -3.2396713 -3.2142134 -3.2141926 -1.9875266 -1.9872768 -1.9840773 -1.9836270 -1.9832050 -1.9831104 -1.9816962 -1.9814279 -1.9781076 -1.9779457 -1.9778619 -1.9775544 -1.9771628 -1.9770128 -1.9768571 -1.9765800 -1.9749421 -1.9743571 -1.9732133 -1.9728131 -0.4222443 -0.2378639 -0.1646712 -0.1301180 0.1773949 0.2443220 0.3304781 0.3738346 0.3925669 0.4328398 0.4998576 0.5338847 0.5434778 0.5441292 0.5818146 0.6013888 0.6082622 0.6109266 0.7296326 0.7588148 0.8954496 0.9293115 0.9850454 1.0000559 1.0283948 1.0377036 1.1093177 1.2716212 1.3405311 1.4664779 1.4717323 1.4826597 1.5191253 1.5241502 1.5815238 1.5848707 1.6097825 1.6165461 1.6281573 1.6794994 1.7018099 1.7257057 1.7259265 1.7269207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08811 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252375 -5.7252277 -3.2449754 -3.2449671 -3.2396874 -3.2396709 -3.2142130 -3.2141923 -1.9875238 -1.9872742 -1.9840784 -1.9836282 -1.9832016 -1.9831070 -1.9816969 -1.9814288 -1.9781085 -1.9779466 -1.9778630 -1.9775557 -1.9771625 -1.9770117 -1.9768571 -1.9765791 -1.9749418 -1.9743570 -1.9732130 -1.9728131 -0.4221256 -0.2377641 -0.1645708 -0.1300254 0.1775261 0.2444262 0.3305016 0.3739407 0.3926030 0.4328875 0.4997380 0.5338694 0.5434628 0.5441028 0.5818081 0.6012878 0.6082332 0.6108680 0.7292508 0.7585772 0.8947141 0.9291803 0.9851647 1.0000695 1.0278206 1.0368739 1.1094829 1.2714005 1.3415208 1.4665756 1.4710396 1.4825344 1.5198535 1.5237679 1.5818719 1.5856466 1.6094057 1.6166676 1.6279642 1.6793257 1.7016999 1.7249068 1.7254983 1.7272524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08866 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252372 -5.7252274 -3.2449793 -3.2449710 -3.2396869 -3.2396705 -3.2142127 -3.2141919 -1.9875210 -1.9872716 -1.9840794 -1.9836294 -1.9831981 -1.9831035 -1.9816977 -1.9814298 -1.9781094 -1.9779476 -1.9778642 -1.9775569 -1.9771623 -1.9770107 -1.9768570 -1.9765782 -1.9749415 -1.9743569 -1.9732128 -1.9728132 -0.4220062 -0.2376636 -0.1644699 -0.1299322 0.1776582 0.2445311 0.3305252 0.3740474 0.3926393 0.4329355 0.4996169 0.5338538 0.5434478 0.5440761 0.5818016 0.6011862 0.6082039 0.6108091 0.7288628 0.7583455 0.8939771 0.9290466 0.9852846 1.0000823 1.0272481 1.0360429 1.1096491 1.2711775 1.3425129 1.4666709 1.4703456 1.4824081 1.5205783 1.5233751 1.5822161 1.5864190 1.6090195 1.6168097 1.6277727 1.6791700 1.7015887 1.7241098 1.7250794 1.7275840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08921 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252368 -5.7252271 -3.2449832 -3.2449749 -3.2396865 -3.2396701 -3.2142123 -3.2141916 -1.9875182 -1.9872690 -1.9840805 -1.9836306 -1.9831947 -1.9831000 -1.9816985 -1.9814308 -1.9781104 -1.9779485 -1.9778653 -1.9775581 -1.9771621 -1.9770096 -1.9768569 -1.9765773 -1.9749412 -1.9743568 -1.9732125 -1.9728132 -0.4218861 -0.2375626 -0.1643683 -0.1298385 0.1777911 0.2446365 0.3305489 0.3741547 0.3926758 0.4329837 0.4994943 0.5338379 0.5434328 0.5440492 0.5817950 0.6010842 0.6081743 0.6107498 0.7284689 0.7581196 0.8932386 0.9289102 0.9854051 1.0000945 1.0266773 1.0352103 1.1098163 1.2709524 1.3435074 1.4667639 1.4696504 1.4822807 1.5212997 1.5229721 1.5825559 1.5871875 1.6086241 1.6169727 1.6275832 1.6790324 1.7014763 1.7233149 1.7246696 1.7279155 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.08976 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252365 -5.7252268 -3.2449871 -3.2449788 -3.2396861 -3.2396696 -3.2142120 -3.2141912 -1.9875154 -1.9872664 -1.9840815 -1.9836319 -1.9831912 -1.9830966 -1.9816993 -1.9814318 -1.9781113 -1.9779495 -1.9778665 -1.9775594 -1.9771618 -1.9770085 -1.9768569 -1.9765764 -1.9749409 -1.9743567 -1.9732122 -1.9728132 -0.4217653 -0.2374609 -0.1642660 -0.1297441 0.1779248 0.2447426 0.3305726 0.3742626 0.3927124 0.4330322 0.4993703 0.5338217 0.5434176 0.5440220 0.5817883 0.6009816 0.6081445 0.6106902 0.7280690 0.7578994 0.8924987 0.9287711 0.9855261 1.0001060 1.0261083 1.0343764 1.1099845 1.2707250 1.3445042 1.4668544 1.4689541 1.4821524 1.5220173 1.5225590 1.5828909 1.5879513 1.6082196 1.6171568 1.6273963 1.6789127 1.7013626 1.7225221 1.7242691 1.7282471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09031 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252362 -5.7252265 -3.2449910 -3.2449827 -3.2396857 -3.2396692 -3.2142116 -3.2141909 -1.9875125 -1.9872637 -1.9840826 -1.9836331 -1.9831877 -1.9830931 -1.9817001 -1.9814328 -1.9781122 -1.9779504 -1.9778676 -1.9775606 -1.9771616 -1.9770075 -1.9768568 -1.9765755 -1.9749406 -1.9743566 -1.9732120 -1.9728132 -0.4216437 -0.2373587 -0.1641632 -0.1296493 0.1780593 0.2448494 0.3305965 0.3743710 0.3927493 0.4330810 0.4992448 0.5338052 0.5434025 0.5439944 0.5817816 0.6008785 0.6081143 0.6106302 0.7276634 0.7576849 0.8917573 0.9286292 0.9856477 1.0001168 1.0255412 1.0335411 1.1101536 1.2704954 1.3455032 1.4669427 1.4682568 1.4820232 1.5221360 1.5227310 1.5832205 1.5887099 1.6078065 1.6173621 1.6272126 1.6788109 1.7012476 1.7217316 1.7238779 1.7285786 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09086 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252359 -5.7252262 -3.2449950 -3.2449867 -3.2396852 -3.2396688 -3.2142112 -3.2141905 -1.9875097 -1.9872611 -1.9840837 -1.9836344 -1.9831841 -1.9830895 -1.9817009 -1.9814338 -1.9781132 -1.9779514 -1.9778688 -1.9775619 -1.9771613 -1.9770064 -1.9768568 -1.9765745 -1.9749403 -1.9743565 -1.9732117 -1.9728133 -0.4215214 -0.2372558 -0.1640597 -0.1295538 0.1781946 0.2449567 0.3306205 0.3744801 0.3927863 0.4331300 0.4991179 0.5337884 0.5433873 0.5439666 0.5817748 0.6007749 0.6080838 0.6105700 0.7272522 0.7574759 0.8910146 0.9284846 0.9857699 1.0001269 1.0249761 1.0327045 1.1103238 1.2702635 1.3465043 1.4670285 1.4675586 1.4818930 1.5217034 1.5234406 1.5835445 1.5894623 1.6073850 1.6175887 1.6270329 1.6787269 1.7011311 1.7209434 1.7234961 1.7289101 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09141 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252356 -5.7252259 -3.2449990 -3.2449907 -3.2396848 -3.2396684 -3.2142109 -3.2141902 -1.9875068 -1.9872584 -1.9840847 -1.9836356 -1.9831806 -1.9830860 -1.9817017 -1.9814348 -1.9781141 -1.9779524 -1.9778699 -1.9775631 -1.9771611 -1.9770053 -1.9768567 -1.9765736 -1.9749400 -1.9743565 -1.9732114 -1.9728133 -0.4213983 -0.2371524 -0.1639557 -0.1294578 0.1783307 0.2450647 0.3306445 0.3745898 0.3928235 0.4331794 0.4989894 0.5337713 0.5433720 0.5439385 0.5817680 0.6006707 0.6080531 0.6105093 0.7268355 0.7572724 0.8902705 0.9283371 0.9858926 1.0001363 1.0244130 1.0318665 1.1104949 1.2700293 1.3475076 1.4668595 1.4671120 1.4817619 1.5212615 1.5241458 1.5838624 1.5902079 1.6069554 1.6178367 1.6268578 1.6786606 1.7010133 1.7201577 1.7231236 1.7292417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09196 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252353 -5.7252256 -3.2450030 -3.2449947 -3.2396844 -3.2396679 -3.2142105 -3.2141898 -1.9875039 -1.9872557 -1.9840858 -1.9836369 -1.9831770 -1.9830825 -1.9817025 -1.9814358 -1.9781151 -1.9779533 -1.9778711 -1.9775644 -1.9771608 -1.9770042 -1.9768566 -1.9765726 -1.9749397 -1.9743564 -1.9732112 -1.9728133 -0.4212745 -0.2370483 -0.1638510 -0.1293612 0.1784676 0.2451733 0.3306686 0.3747001 0.3928608 0.4332289 0.4988594 0.5337538 0.5433567 0.5439101 0.5817611 0.6005661 0.6080220 0.6104484 0.7264135 0.7570742 0.8895251 0.9281867 0.9860159 1.0001451 1.0238519 1.0310273 1.1106670 1.2697928 1.3485129 1.4661598 1.4671931 1.4816299 1.5208104 1.5248463 1.5841739 1.5909456 1.6065180 1.6181061 1.6266883 1.6786118 1.7008939 1.7193745 1.7227606 1.7295733 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09251 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252350 -5.7252252 -3.2450070 -3.2449987 -3.2396839 -3.2396675 -3.2142102 -3.2141895 -1.9875010 -1.9872530 -1.9840869 -1.9836381 -1.9831734 -1.9830789 -1.9817033 -1.9814368 -1.9781161 -1.9779543 -1.9778723 -1.9775657 -1.9771606 -1.9770031 -1.9768566 -1.9765717 -1.9749395 -1.9743563 -1.9732109 -1.9728133 -0.4211500 -0.2369437 -0.1637457 -0.1292641 0.1786054 0.2452826 0.3306928 0.3748109 0.3928984 0.4332788 0.4987278 0.5337361 0.5433413 0.5438814 0.5817541 0.6004609 0.6079906 0.6103871 0.7259862 0.7568813 0.8887783 0.9280334 0.9861398 1.0001532 1.0232931 1.0301867 1.1108400 1.2695541 1.3495201 1.4654594 1.4672718 1.4814970 1.5203504 1.5255420 1.5844787 1.5916746 1.6060734 1.6183969 1.6265252 1.6785803 1.7007730 1.7185939 1.7224070 1.7299050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09306 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252347 -5.7252249 -3.2450110 -3.2450027 -3.2396835 -3.2396671 -3.2142098 -3.2141891 -1.9874981 -1.9872503 -1.9840880 -1.9836394 -1.9831698 -1.9830753 -1.9817041 -1.9814378 -1.9781170 -1.9779553 -1.9778735 -1.9775670 -1.9771603 -1.9770020 -1.9768565 -1.9765707 -1.9749392 -1.9743562 -1.9732106 -1.9728133 -0.4210247 -0.2368384 -0.1636398 -0.1291664 0.1787439 0.2453925 0.3307171 0.3749224 0.3929361 0.4333289 0.4985947 0.5337180 0.5433259 0.5438525 0.5817471 0.6003552 0.6079589 0.6103254 0.7255540 0.7566935 0.8880303 0.9278771 0.9862642 1.0001606 1.0227364 1.0293450 1.1110141 1.2693130 1.3505292 1.4647584 1.4673481 1.4813632 1.5198817 1.5262325 1.5847766 1.5923937 1.6056217 1.6187091 1.6263696 1.6785661 1.7006504 1.7178161 1.7220629 1.7302369 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09361 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252343 -5.7252246 -3.2450151 -3.2450068 -3.2396830 -3.2396666 -3.2142094 -3.2141887 -1.9874951 -1.9872476 -1.9840891 -1.9836407 -1.9831662 -1.9830717 -1.9817049 -1.9814389 -1.9781180 -1.9779563 -1.9778747 -1.9775683 -1.9771600 -1.9770009 -1.9768564 -1.9765698 -1.9749389 -1.9743561 -1.9732103 -1.9728134 -0.4208987 -0.2367326 -0.1635332 -0.1290681 0.1788832 0.2455030 0.3307414 0.3750345 0.3929740 0.4333793 0.4984600 0.5336996 0.5433104 0.5438232 0.5817400 0.6002490 0.6079269 0.6102635 0.7251169 0.7565108 0.8872809 0.9277178 0.9863892 1.0001673 1.0221821 1.0285021 1.1111891 1.2690696 1.3515401 1.4640570 1.4674220 1.4812287 1.5194045 1.5269176 1.5850674 1.5931018 1.6051636 1.6190425 1.6262225 1.6785690 1.7005261 1.7170413 1.7217283 1.7305688 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09416 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252340 -5.7252243 -3.2450192 -3.2450109 -3.2396826 -3.2396662 -3.2142091 -3.2141884 -1.9874922 -1.9872449 -1.9840902 -1.9836420 -1.9831626 -1.9830680 -1.9817057 -1.9814399 -1.9781190 -1.9779573 -1.9778759 -1.9775695 -1.9771598 -1.9769997 -1.9768564 -1.9765688 -1.9749385 -1.9743560 -1.9732100 -1.9728134 -0.4207720 -0.2366262 -0.1634261 -0.1289693 0.1790233 0.2456142 0.3307659 0.3751471 0.3930120 0.4334300 0.4983238 0.5336809 0.5432949 0.5437936 0.5817329 0.6001424 0.6078946 0.6102012 0.7246750 0.7563329 0.8865303 0.9275555 0.9865147 1.0001734 1.0216301 1.0276580 1.1113651 1.2688238 1.3525528 1.4633551 1.4674936 1.4810933 1.5189191 1.5275970 1.5853508 1.5937976 1.6046993 1.6193971 1.6260851 1.6785888 1.7003999 1.7162694 1.7214033 1.7309010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09471 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252337 -5.7252240 -3.2450233 -3.2450150 -3.2396821 -3.2396658 -3.2142087 -3.2141880 -1.9874892 -1.9872421 -1.9840913 -1.9836433 -1.9831589 -1.9830644 -1.9817065 -1.9814409 -1.9781200 -1.9779583 -1.9778771 -1.9775708 -1.9771595 -1.9769986 -1.9768563 -1.9765678 -1.9749382 -1.9743559 -1.9732098 -1.9728134 -0.4206445 -0.2365191 -0.1633183 -0.1288699 0.1791642 0.2457260 0.3307904 0.3752603 0.3930503 0.4334809 0.4981859 0.5336619 0.5432793 0.5437637 0.5817257 0.6000352 0.6078620 0.6101385 0.7242286 0.7561599 0.8857785 0.9273900 0.9866407 1.0001788 1.0210806 1.0268127 1.1115420 1.2685757 1.3535671 1.4626528 1.4675627 1.4809571 1.5184256 1.5282704 1.5856268 1.5944799 1.6042293 1.6197726 1.6259588 1.6786252 1.7002717 1.7155008 1.7210878 1.7312334 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09526 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252334 -5.7252237 -3.2450274 -3.2450191 -3.2396817 -3.2396653 -3.2142083 -3.2141877 -1.9874863 -1.9872393 -1.9840924 -1.9836446 -1.9831552 -1.9830607 -1.9817073 -1.9814420 -1.9781209 -1.9779593 -1.9778783 -1.9775721 -1.9771593 -1.9769975 -1.9768562 -1.9765669 -1.9749379 -1.9743558 -1.9732095 -1.9728134 -0.4205163 -0.2364115 -0.1632099 -0.1287699 0.1793059 0.2458384 0.3308150 0.3753741 0.3930887 0.4335321 0.4980465 0.5336425 0.5432637 0.5437335 0.5817184 0.5999275 0.6078291 0.6100756 0.7237778 0.7559915 0.8850255 0.9272215 0.9867673 1.0001835 1.0205336 1.0259663 1.1117199 1.2683253 1.3545829 1.4619503 1.4676294 1.4808203 1.5179245 1.5289374 1.5858954 1.5951470 1.6037542 1.6201689 1.6258450 1.6786783 1.7001413 1.7147356 1.7207819 1.7315660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09581 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252330 -5.7252233 -3.2450316 -3.2450233 -3.2396812 -3.2396649 -3.2142079 -3.2141873 -1.9874833 -1.9872365 -1.9840936 -1.9836459 -1.9831515 -1.9830570 -1.9817082 -1.9814430 -1.9781219 -1.9779603 -1.9778795 -1.9775735 -1.9771590 -1.9769963 -1.9768562 -1.9765659 -1.9749376 -1.9743557 -1.9732092 -1.9728134 -0.4203873 -0.2363033 -0.1631010 -0.1286694 0.1794485 0.2459514 0.3308396 0.3754886 0.3931273 0.4335836 0.4979054 0.5336228 0.5432480 0.5437029 0.5817111 0.5998193 0.6077958 0.6100123 0.7233227 0.7558277 0.8842713 0.9270497 0.9868945 1.0001876 1.0199892 1.0251189 1.1118988 1.2680724 1.3556003 1.4612475 1.4676938 1.4806826 1.5174158 1.5295978 1.5861564 1.5957976 1.6032744 1.6205858 1.6257451 1.6787476 1.7000087 1.7139740 1.7204857 1.7318989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09637 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252327 -5.7252230 -3.2450357 -3.2450275 -3.2396808 -3.2396644 -3.2142076 -3.2141869 -1.9874803 -1.9872337 -1.9840947 -1.9836472 -1.9831478 -1.9830533 -1.9817090 -1.9814440 -1.9781229 -1.9779613 -1.9778807 -1.9775748 -1.9771587 -1.9769952 -1.9768561 -1.9765649 -1.9749373 -1.9743556 -1.9732089 -1.9728135 -0.4202577 -0.2361944 -0.1629913 -0.1285683 0.1795918 0.2460651 0.3308644 0.3756035 0.3931660 0.4336353 0.4977627 0.5336027 0.5432323 0.5436721 0.5817037 0.5997106 0.6077623 0.6099486 0.7228636 0.7556684 0.8835159 0.9268748 0.9870221 1.0001910 1.0194474 1.0242704 1.1120787 1.2678172 1.3566190 1.4605446 1.4677557 1.4805444 1.5168997 1.5302512 1.5864098 1.5964298 1.6027905 1.6210228 1.6256609 1.6788331 1.6998736 1.7132162 1.7201990 1.7322321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09692 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252324 -5.7252227 -3.2450399 -3.2450317 -3.2396803 -3.2396640 -3.2142072 -3.2141865 -1.9874772 -1.9872309 -1.9840958 -1.9836485 -1.9831440 -1.9830496 -1.9817098 -1.9814451 -1.9781239 -1.9779623 -1.9778819 -1.9775761 -1.9771585 -1.9769940 -1.9768560 -1.9765639 -1.9749370 -1.9743555 -1.9732086 -1.9728135 -0.4201273 -0.2360850 -0.1628811 -0.1284667 0.1797359 0.2461794 0.3308892 0.3757191 0.3932049 0.4336873 0.4976183 0.5335823 0.5432166 0.5436409 0.5816962 0.5996014 0.6077284 0.6098847 0.7224005 0.7555134 0.8827594 0.9266965 0.9871503 1.0001938 1.0189083 1.0234208 1.1122595 1.2675595 1.3576391 1.4598416 1.4678151 1.4804054 1.5163766 1.5308972 1.5866558 1.5970420 1.6023028 1.6214797 1.6255939 1.6789346 1.6997357 1.7124625 1.7199220 1.7325656 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6372.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3267.815 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09747 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252321 -5.7252224 -3.2450441 -3.2450360 -3.2396800 -3.2396635 -3.2142068 -3.2141862 -1.9874743 -1.9872281 -1.9840970 -1.9836699 -1.9831403 -1.9830458 -1.9817107 -1.9814573 -1.9781313 -1.9779633 -1.9778831 -1.9775878 -1.9771662 -1.9769930 -1.9768559 -1.9765629 -1.9749367 -1.9743596 -1.9732100 -1.9728135 -0.4199961 -0.2359750 -0.1627703 -0.1283647 0.1798808 0.2462943 0.3309141 0.3758353 0.3932438 0.4337395 0.4974722 0.5335615 0.5432008 0.5436078 0.5816887 0.5994890 0.6076926 0.6098204 0.7219334 0.7553625 0.8820018 0.9265149 0.9872790 1.0001958 1.0183719 1.0225702 1.1124412 1.2672994 1.3586603 1.4591385 1.4678722 1.4802658 1.5158467 1.5315350 1.5868943 1.5976323 1.6018118 1.6219563 1.6255461 1.6790503 1.6995944 1.7117124 1.7196547 1.7328995 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09802 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252317 -5.7252221 -3.2450467 -3.2450403 -3.2396796 -3.2396627 -3.2142064 -3.2141858 -1.9874158 -1.9872245 -1.9840942 -1.9836712 -1.9831095 -1.9830189 -1.9816927 -1.9814479 -1.9781294 -1.9779634 -1.9778786 -1.9775793 -1.9771658 -1.9769796 -1.9768553 -1.9765618 -1.9749353 -1.9743595 -1.9732094 -1.9728093 -0.4198642 -0.2358642 -0.1626588 -0.1282619 0.1800266 0.2464100 0.3309390 0.3759552 0.3932835 0.4337935 0.4973259 0.5335448 0.5431946 0.5435766 0.5816813 0.5993800 0.6076581 0.6097564 0.7214633 0.7552159 0.8812435 0.9263303 0.9874084 1.0002006 1.0178400 1.0217236 1.1126242 1.2670370 1.3596848 1.4584363 1.4679268 1.4801258 1.5153102 1.5321663 1.5871256 1.5982046 1.6013188 1.6224529 1.6255199 1.6791861 1.6994503 1.7109684 1.7193972 1.7332341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09857 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252313 -5.7252217 -3.2450509 -3.2450445 -3.2396791 -3.2396622 -3.2142060 -3.2141854 -1.9874129 -1.9872216 -1.9840953 -1.9836725 -1.9831058 -1.9830152 -1.9816936 -1.9814490 -1.9781304 -1.9779644 -1.9778799 -1.9775807 -1.9771655 -1.9769784 -1.9768552 -1.9765607 -1.9749350 -1.9743594 -1.9732092 -1.9728093 -0.4197316 -0.2357530 -0.1625468 -0.1281586 0.1801731 0.2465262 0.3309641 0.3760725 0.3933229 0.4338463 0.4971765 0.5335233 0.5431787 0.5435444 0.5816737 0.5992693 0.6076232 0.6096915 0.7209894 0.7550732 0.8804837 0.9261420 0.9875382 1.0002014 1.0173095 1.0208711 1.1128079 1.2667720 1.3607083 1.4577333 1.4679789 1.4799852 1.5147672 1.5327879 1.5873497 1.5987453 1.6008237 1.6229674 1.6255159 1.6793343 1.6993024 1.7102290 1.7191493 1.7335688 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09912 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252310 -5.7252214 -3.2450552 -3.2450488 -3.2396786 -3.2396618 -3.2142056 -3.2141851 -1.9874099 -1.9872187 -1.9840965 -1.9836739 -1.9831020 -1.9830114 -1.9816945 -1.9814501 -1.9781314 -1.9779655 -1.9778812 -1.9775821 -1.9771653 -1.9769772 -1.9768551 -1.9765597 -1.9749347 -1.9743593 -1.9732089 -1.9728093 -0.4195983 -0.2356412 -0.1624341 -0.1280547 0.1803204 0.2466430 0.3309892 0.3761904 0.3933625 0.4338993 0.4970253 0.5335014 0.5431627 0.5435119 0.5816660 0.5991582 0.6075881 0.6096262 0.7205122 0.7549343 0.8797229 0.9259503 0.9876684 1.0002015 1.0167819 1.0200177 1.1129925 1.2665046 1.3617327 1.4570303 1.4680286 1.4798441 1.5142179 1.5334005 1.5875667 1.5992583 1.6003274 1.6235002 1.6255369 1.6794975 1.6991504 1.7094954 1.7189110 1.7339039 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.09967 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252306 -5.7252211 -3.2450595 -3.2450531 -3.2396782 -3.2396613 -3.2142053 -3.2141847 -1.9874069 -1.9872159 -1.9840977 -1.9836753 -1.9830983 -1.9830076 -1.9816954 -1.9814512 -1.9781325 -1.9779665 -1.9778824 -1.9775835 -1.9771650 -1.9769761 -1.9768551 -1.9765587 -1.9749344 -1.9743592 -1.9732086 -1.9728093 -0.4194642 -0.2355288 -0.1623208 -0.1279502 0.1804685 0.2467605 0.3310143 0.3763088 0.3934023 0.4339527 0.4968724 0.5334791 0.5431467 0.5434791 0.5816582 0.5990466 0.6075525 0.6095605 0.7200319 0.7547992 0.8789611 0.9257551 0.9877992 1.0002009 1.0162574 1.0191634 1.1131781 1.2662348 1.3627580 1.4563276 1.4680758 1.4797027 1.5136628 1.5340036 1.5877770 1.5997415 1.5998304 1.6240510 1.6255847 1.6796758 1.6989937 1.7087681 1.7186825 1.7342396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10022 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252303 -5.7252207 -3.2450638 -3.2450574 -3.2396777 -3.2396609 -3.2142049 -3.2141843 -1.9874039 -1.9872130 -1.9840988 -1.9836766 -1.9830945 -1.9830038 -1.9816963 -1.9814524 -1.9781335 -1.9779676 -1.9778837 -1.9775849 -1.9771648 -1.9769749 -1.9768550 -1.9765577 -1.9749341 -1.9743591 -1.9732083 -1.9728093 -0.4193294 -0.2354158 -0.1622069 -0.1278452 0.1806174 0.2468786 0.3310396 0.3764279 0.3934422 0.4340062 0.4967177 0.5334565 0.5431307 0.5434459 0.5816504 0.5989345 0.6075167 0.6094946 0.7195485 0.7546677 0.8781983 0.9255564 0.9879305 1.0001997 1.0157360 1.0183082 1.1133647 1.2659624 1.3637840 1.4556250 1.4681206 1.4795608 1.5131018 1.5345969 1.5879806 1.5993333 1.6001931 1.6246192 1.6256612 1.6798687 1.6988316 1.7080477 1.7184638 1.7345758 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10077 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252300 -5.7252204 -3.2450682 -3.2450618 -3.2396772 -3.2396604 -3.2142045 -3.2141839 -1.9874009 -1.9872101 -1.9841000 -1.9836780 -1.9830906 -1.9830000 -1.9816972 -1.9814535 -1.9781345 -1.9779686 -1.9778850 -1.9775863 -1.9771645 -1.9769737 -1.9768549 -1.9765567 -1.9749337 -1.9743590 -1.9732080 -1.9728093 -0.4191938 -0.2353023 -0.1620924 -0.1277397 0.1807671 0.2469972 0.3310649 0.3765475 0.3934823 0.4340600 0.4965613 0.5334335 0.5431146 0.5434124 0.5816425 0.5988220 0.6074805 0.6094283 0.7190623 0.7545398 0.8774345 0.9253541 0.9880622 1.0001978 1.0152177 1.0174521 1.1135522 1.2656876 1.3648107 1.4549226 1.4681628 1.4794187 1.5125353 1.5351797 1.5881777 1.5988370 1.6006111 1.6252044 1.6257682 1.6800762 1.6986632 1.7073353 1.7182547 1.7349126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10132 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252296 -5.7252201 -3.2450725 -3.2450661 -3.2396767 -3.2396599 -3.2142041 -3.2141835 -1.9873979 -1.9872071 -1.9841012 -1.9836794 -1.9830868 -1.9829961 -1.9816981 -1.9814546 -1.9781356 -1.9779697 -1.9778863 -1.9775878 -1.9771643 -1.9769725 -1.9768549 -1.9765556 -1.9749334 -1.9743590 -1.9732077 -1.9728094 -0.4190575 -0.2351881 -0.1619773 -0.1276335 0.1809176 0.2471166 0.3310902 0.3766676 0.3935225 0.4341141 0.4964031 0.5334101 0.5430984 0.5433785 0.5816345 0.5987089 0.6074440 0.6093616 0.7185735 0.7544152 0.8766698 0.9251483 0.9881944 1.0001953 1.0147027 1.0165952 1.1137407 1.2654103 1.3658379 1.4542205 1.4682025 1.4792763 1.5119634 1.5357515 1.5883687 1.5983421 1.6009941 1.6258061 1.6259074 1.6802980 1.6984876 1.7066317 1.7180554 1.7352500 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10187 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252293 -5.7252197 -3.2450769 -3.2450705 -3.2396763 -3.2396595 -3.2142037 -3.2141831 -1.9873949 -1.9872042 -1.9841024 -1.9836808 -1.9830830 -1.9829923 -1.9816990 -1.9814558 -1.9781367 -1.9779707 -1.9778876 -1.9775892 -1.9771640 -1.9769713 -1.9768548 -1.9765546 -1.9749331 -1.9743589 -1.9732073 -1.9728094 -0.4189205 -0.2350734 -0.1618615 -0.1275269 0.1810689 0.2472365 0.3311156 0.3767884 0.3935629 0.4341685 0.4962431 0.5333863 0.5430823 0.5433443 0.5816265 0.5985955 0.6074072 0.6092947 0.7180820 0.7542941 0.8759041 0.9249388 0.9883272 1.0001921 1.0141910 1.0157376 1.1139302 1.2651304 1.3668655 1.4535187 1.4682398 1.4791338 1.5113864 1.5363119 1.5885538 1.5978493 1.6013406 1.6260800 1.6264238 1.6805339 1.6983034 1.7059384 1.7178659 1.7355880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10242 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252289 -5.7252194 -3.2450813 -3.2450749 -3.2396758 -3.2396590 -3.2142033 -3.2141827 -1.9873918 -1.9872012 -1.9841036 -1.9836822 -1.9830791 -1.9829884 -1.9816999 -1.9814569 -1.9781377 -1.9779718 -1.9778889 -1.9775906 -1.9771638 -1.9769701 -1.9768547 -1.9765535 -1.9749328 -1.9743588 -1.9732070 -1.9728094 -0.4187828 -0.2349581 -0.1617452 -0.1274196 0.1812210 0.2473571 0.3311411 0.3769097 0.3936035 0.4342231 0.4960813 0.5333621 0.5430661 0.5433097 0.5816184 0.5984815 0.6073701 0.6092274 0.7175882 0.7541761 0.8751375 0.9247256 0.9884604 1.0001883 1.0136827 1.0148791 1.1141205 1.2648481 1.3678934 1.4528173 1.4682745 1.4789911 1.5108044 1.5368602 1.5887332 1.5973594 1.6016494 1.6262872 1.6270570 1.6807837 1.6981092 1.7052568 1.7176862 1.7359268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10297 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252286 -5.7252190 -3.2450857 -3.2450793 -3.2396753 -3.2396585 -3.2142029 -3.2141823 -1.9873887 -1.9871983 -1.9841047 -1.9836836 -1.9830752 -1.9829845 -1.9817008 -1.9814580 -1.9781388 -1.9779728 -1.9778902 -1.9775920 -1.9771635 -1.9769689 -1.9768546 -1.9765525 -1.9749324 -1.9743587 -1.9732067 -1.9728094 -0.4186443 -0.2348421 -0.1616282 -0.1273118 0.1813739 0.2474783 0.3311667 0.3770316 0.3936442 0.4342780 0.4959176 0.5333375 0.5430498 0.5432747 0.5816102 0.5983671 0.6073326 0.6091598 0.7170921 0.7540612 0.8743701 0.9245087 0.9885941 1.0001838 1.0131777 1.0140199 1.1143119 1.2645631 1.3689215 1.4521162 1.4683066 1.4788484 1.5102176 1.5373959 1.5889071 1.5968732 1.6019197 1.6265299 1.6277053 1.6810473 1.6979031 1.7045890 1.7175162 1.7362663 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10352 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252282 -5.7252187 -3.2450902 -3.2450838 -3.2396748 -3.2396580 -3.2142025 -3.2141820 -1.9873857 -1.9871953 -1.9841059 -1.9836850 -1.9830713 -1.9829806 -1.9817018 -1.9814592 -1.9781398 -1.9779739 -1.9778915 -1.9775935 -1.9771633 -1.9769677 -1.9768546 -1.9765514 -1.9749321 -1.9743586 -1.9732064 -1.9728094 -0.4185051 -0.2347256 -0.1615107 -0.1272035 0.1815275 0.2476001 0.3311923 0.3771540 0.3936851 0.4343331 0.4957521 0.5333124 0.5430335 0.5432394 0.5816020 0.5982523 0.6072947 0.6090918 0.7165939 0.7539494 0.8736018 0.9242881 0.9887282 1.0001787 1.0126763 1.0131600 1.1145041 1.2642757 1.3699497 1.4514156 1.4683363 1.4787057 1.5096263 1.5379182 1.5890759 1.5963914 1.6021510 1.6268085 1.6283681 1.6813244 1.6976827 1.7039373 1.7173560 1.7366065 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10407 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252279 -5.7252184 -3.2450946 -3.2450882 -3.2396743 -3.2396576 -3.2142021 -3.2141816 -1.9873826 -1.9871923 -1.9841071 -1.9836864 -1.9830673 -1.9829766 -1.9817027 -1.9814603 -1.9781409 -1.9779750 -1.9778928 -1.9775949 -1.9771630 -1.9769664 -1.9768545 -1.9765504 -1.9749318 -1.9743585 -1.9732061 -1.9728094 -0.4183651 -0.2346085 -0.1613925 -0.1270946 0.1816820 0.2477225 0.3312179 0.3772770 0.3937262 0.4343885 0.4955848 0.5332870 0.5430172 0.5432037 0.5815937 0.5981370 0.6072565 0.6090235 0.7160936 0.7538405 0.8728326 0.9240637 0.9888628 1.0001729 1.0121784 1.0122994 1.1146974 1.2639857 1.3709778 1.4507154 1.4683633 1.4785632 1.5090307 1.5384266 1.5892398 1.5959150 1.6023432 1.6271230 1.6290450 1.6816149 1.6974452 1.7033044 1.7172056 1.7369476 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10463 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252275 -5.7252180 -3.2450991 -3.2450927 -3.2396738 -3.2396571 -3.2142017 -3.2141812 -1.9873795 -1.9871893 -1.9841084 -1.9836879 -1.9830634 -1.9829727 -1.9817036 -1.9814615 -1.9781420 -1.9779761 -1.9778941 -1.9775964 -1.9771628 -1.9769652 -1.9768544 -1.9765493 -1.9749314 -1.9743585 -1.9732058 -1.9728094 -0.4182245 -0.2344909 -0.1612737 -0.1269851 0.1818373 0.2478456 0.3312436 0.3774006 0.3937674 0.4344441 0.4954155 0.5332612 0.5430009 0.5431676 0.5815853 0.5980212 0.6072180 0.6089549 0.7155916 0.7537344 0.8720627 0.9238355 0.9889978 1.0001665 1.0114382 1.0116841 1.1148915 1.2636931 1.3720057 1.4500157 1.4683878 1.4784209 1.5084308 1.5389203 1.5893990 1.5954446 1.6024965 1.6274733 1.6297354 1.6819185 1.6971874 1.7026937 1.7170650 1.7372895 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10518 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252272 -5.7252177 -3.2451036 -3.2450972 -3.2396733 -3.2396566 -3.2142013 -3.2141808 -1.9873763 -1.9871862 -1.9841096 -1.9836893 -1.9830594 -1.9829687 -1.9817046 -1.9814627 -1.9781431 -1.9779772 -1.9778954 -1.9775978 -1.9771625 -1.9769640 -1.9768544 -1.9765482 -1.9749311 -1.9743584 -1.9732055 -1.9728095 -0.4180831 -0.2343726 -0.1611543 -0.1268751 0.1819933 0.2479693 0.3312694 0.3775247 0.3938088 0.4345000 0.4952444 0.5332349 0.5429845 0.5431311 0.5815769 0.5979051 0.6071792 0.6088860 0.7150877 0.7536311 0.8712919 0.9236034 0.9891333 1.0001594 1.0105763 1.0111934 1.1150867 1.2633979 1.3730332 1.4493165 1.4684097 1.4782789 1.5078269 1.5393987 1.5895538 1.5949813 1.6026115 1.6278588 1.6304389 1.6822351 1.6969057 1.7021090 1.7169342 1.7376323 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10573 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252268 -5.7252173 -3.2451081 -3.2451017 -3.2396729 -3.2396561 -3.2142009 -3.2141804 -1.9873732 -1.9871832 -1.9841108 -1.9836907 -1.9830554 -1.9829647 -1.9817055 -1.9814638 -1.9781442 -1.9779783 -1.9778967 -1.9775993 -1.9771622 -1.9769627 -1.9768543 -1.9765471 -1.9749307 -1.9743583 -1.9732052 -1.9728095 -0.4179409 -0.2342537 -0.1610343 -0.1267645 0.1821502 0.2480936 0.3312952 0.3776494 0.3938503 0.4345562 0.4950714 0.5332082 0.5429681 0.5430943 0.5815684 0.5977884 0.6071400 0.6088167 0.7145823 0.7535304 0.8705204 0.9233674 0.9892692 1.0001517 1.0097138 1.0107065 1.1152827 1.2631002 1.3740602 1.4486178 1.4684290 1.4781372 1.5072193 1.5398609 1.5897045 1.5945259 1.6026891 1.6282785 1.6311550 1.6825644 1.6965960 1.7015541 1.7168132 1.7379761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10628 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252265 -5.7252170 -3.2451127 -3.2451062 -3.2396724 -3.2396556 -3.2142004 -3.2141800 -1.9873701 -1.9871802 -1.9841120 -1.9836922 -1.9830514 -1.9829607 -1.9817064 -1.9814650 -1.9781452 -1.9779793 -1.9778981 -1.9776007 -1.9771620 -1.9769615 -1.9768542 -1.9765460 -1.9749304 -1.9743582 -1.9732048 -1.9728095 -0.4177980 -0.2341343 -0.1609137 -0.1266533 0.1823078 0.2482185 0.3313211 0.3777747 0.3938920 0.4346126 0.4948964 0.5331811 0.5429516 0.5430571 0.5815599 0.5976714 0.6071004 0.6087471 0.7140754 0.7534323 0.8697481 0.9231275 0.9894056 1.0001433 1.0088507 1.0102233 1.1154797 1.2627998 1.3750866 1.4479197 1.4684456 1.4779961 1.5066079 1.5403063 1.5898513 1.5940794 1.6027305 1.6287312 1.6318833 1.6829064 1.6962547 1.7010327 1.7167020 1.7383209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10683 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252261 -5.7252166 -3.2451172 -3.2451108 -3.2396719 -3.2396551 -3.2142000 -3.2141795 -1.9873669 -1.9871771 -1.9841132 -1.9836936 -1.9830474 -1.9829567 -1.9817074 -1.9814662 -1.9781463 -1.9779804 -1.9778994 -1.9776022 -1.9771617 -1.9769602 -1.9768541 -1.9765450 -1.9749301 -1.9743581 -1.9732045 -1.9728095 -0.4176544 -0.2340143 -0.1607924 -0.1265416 0.1824663 0.2483440 0.3313470 0.3779005 0.3939338 0.4346692 0.4947194 0.5331535 0.5429351 0.5430194 0.5815512 0.5975539 0.6070606 0.6086772 0.7135672 0.7533367 0.8689752 0.9228836 0.9895423 1.0001343 1.0079871 1.0097439 1.1156776 1.2624969 1.3761122 1.4472221 1.4684596 1.4778556 1.5059931 1.5407341 1.5899944 1.5936426 1.6027370 1.6292155 1.6326232 1.6832609 1.6958787 1.7005481 1.7166007 1.7386667 1.9993242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10738 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252257 -5.7252163 -3.2451218 -3.2451154 -3.2396714 -3.2396546 -3.2141996 -3.2141791 -1.9873637 -1.9871740 -1.9841145 -1.9836951 -1.9830434 -1.9829527 -1.9817083 -1.9814674 -1.9781474 -1.9779815 -1.9779007 -1.9776037 -1.9771614 -1.9769589 -1.9768541 -1.9765439 -1.9749297 -1.9743580 -1.9732042 -1.9728095 -0.4175101 -0.2338937 -0.1606706 -0.1264294 0.1826255 0.2484702 0.3313730 0.3780268 0.3939758 0.4347262 0.4945406 0.5331255 0.5429186 0.5429814 0.5815426 0.5974360 0.6070203 0.6086069 0.7130577 0.7532435 0.8682015 0.9226358 0.9896794 1.0001246 1.0071230 1.0092684 1.1158765 1.2621913 1.3771369 1.4465252 1.4684710 1.4777158 1.5053750 1.5411434 1.5901341 1.5932166 1.6027103 1.6297299 1.6333744 1.6836276 1.6954663 1.7001019 1.7165092 1.7390136 1.9983866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10793 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252254 -5.7252159 -3.2451264 -3.2451200 -3.2396709 -3.2396542 -3.2141992 -3.2141787 -1.9873605 -1.9871709 -1.9841157 -1.9836965 -1.9830393 -1.9829486 -1.9817093 -1.9814685 -1.9781485 -1.9779827 -1.9779021 -1.9776052 -1.9771612 -1.9769577 -1.9768540 -1.9765428 -1.9749294 -1.9743579 -1.9732039 -1.9728095 -0.4173650 -0.2337725 -0.1605481 -0.1263166 0.1827855 0.2485970 0.3313990 0.3781537 0.3940179 0.4347833 0.4943597 0.5330970 0.5429020 0.5429430 0.5815338 0.5973176 0.6069798 0.6085363 0.7125470 0.7531526 0.8674271 0.9223839 0.9898169 1.0001143 1.0062584 1.0087969 1.1160763 1.2618831 1.3781604 1.4458289 1.4684797 1.4775769 1.5047538 1.5415333 1.5902706 1.5928023 1.6026520 1.6302726 1.6341364 1.6840064 1.6950174 1.6996943 1.7164275 1.7393617 1.9974491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10848 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252250 -5.7252155 -3.2451310 -3.2451246 -3.2396704 -3.2396537 -3.2141988 -3.2141783 -1.9873573 -1.9871678 -1.9841169 -1.9836980 -1.9830352 -1.9829445 -1.9817102 -1.9814697 -1.9781496 -1.9779838 -1.9779034 -1.9776067 -1.9771609 -1.9769564 -1.9768539 -1.9765416 -1.9749290 -1.9743579 -1.9732035 -1.9728095 -0.4172192 -0.2336507 -0.1604251 -0.1262032 0.1829463 0.2487244 0.3314251 0.3782812 0.3940602 0.4348408 0.4941768 0.5330681 0.5428855 0.5429042 0.5815250 0.5971988 0.6069388 0.6084654 0.7120354 0.7530639 0.8666521 0.9221280 0.9899548 1.0001033 1.0053934 1.0083293 1.1162771 1.2615722 1.3791826 1.4451332 1.4684857 1.4774390 1.5041296 1.5419032 1.5904042 1.5924007 1.6025639 1.6308418 1.6349088 1.6843972 1.6945337 1.6993236 1.7163557 1.7397109 1.9965117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10903 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252247 -5.7252152 -3.2451357 -3.2451292 -3.2396699 -3.2396532 -3.2141984 -3.2141779 -1.9873541 -1.9871647 -1.9841182 -1.9836995 -1.9830311 -1.9829404 -1.9817112 -1.9814709 -1.9781507 -1.9779849 -1.9779048 -1.9776082 -1.9771606 -1.9769551 -1.9768539 -1.9765405 -1.9749287 -1.9743578 -1.9732032 -1.9728095 -0.4170727 -0.2335284 -0.1603014 -0.1260893 0.1831079 0.2488524 0.3314512 0.3784092 0.3941027 0.4348984 0.4939920 0.5330387 0.5428649 0.5428689 0.5815161 0.5970797 0.6068976 0.6083942 0.7115229 0.7529775 0.8658764 0.9218680 0.9900929 1.0000917 1.0045280 1.0078657 1.1164787 1.2612587 1.3802033 1.4444382 1.4684890 1.4773021 1.5035026 1.5422521 1.5905350 1.5920127 1.6024478 1.6314357 1.6356912 1.6847998 1.6940184 1.6989866 1.7162938 1.7400613 1.9955744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.10958 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252243 -5.7252148 -3.2451403 -3.2451339 -3.2396693 -3.2396527 -3.2141979 -3.2141775 -1.9873509 -1.9871616 -1.9841194 -1.9837010 -1.9830270 -1.9829363 -1.9817122 -1.9814721 -1.9781518 -1.9779860 -1.9779061 -1.9776097 -1.9771604 -1.9769538 -1.9768538 -1.9765394 -1.9749283 -1.9743577 -1.9732029 -1.9728095 -0.4169255 -0.2334054 -0.1601771 -0.1259749 0.1832703 0.2489810 0.3314774 0.3785377 0.3941452 0.4349564 0.4938051 0.5330089 0.5428252 0.5428522 0.5815071 0.5969601 0.6068560 0.6083226 0.7110095 0.7528932 0.8651001 0.9216039 0.9902314 1.0000794 1.0036622 1.0074062 1.1166813 1.2609426 1.3812224 1.4437439 1.4684895 1.4771666 1.5028729 1.5425791 1.5906632 1.5916395 1.6023055 1.6320525 1.6364832 1.6852140 1.6934754 1.6986795 1.7162417 1.7404131 1.9946372 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11013 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252239 -5.7252145 -3.2451450 -3.2451386 -3.2396688 -3.2396522 -3.2141975 -3.2141771 -1.9873476 -1.9871584 -1.9841207 -1.9837024 -1.9830229 -1.9829322 -1.9817131 -1.9814733 -1.9781530 -1.9779871 -1.9779075 -1.9776112 -1.9771601 -1.9769525 -1.9768537 -1.9765383 -1.9749279 -1.9743576 -1.9732026 -1.9728095 -0.4167775 -0.2332819 -0.1600523 -0.1258598 0.1834335 0.2491103 0.3315036 0.3786668 0.3941880 0.4350146 0.4936161 0.5329785 0.5427852 0.5428355 0.5814981 0.5968401 0.6068140 0.6082507 0.7104955 0.7528109 0.8643232 0.9213357 0.9903701 1.0000664 1.0027961 1.0069507 1.1168849 1.2606238 1.3822395 1.4430503 1.4684874 1.4770324 1.5022407 1.5428833 1.5907891 1.5912820 1.6021387 1.6326903 1.6372843 1.6856397 1.6929092 1.6983978 1.7161996 1.7407662 1.9937002 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11068 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252236 -5.7252141 -3.2451498 -3.2451433 -3.2396683 -3.2396517 -3.2141971 -3.2141767 -1.9873443 -1.9871962 -1.9841290 -1.9837039 -1.9830187 -1.9829328 -1.9817451 -1.9814745 -1.9781541 -1.9779936 -1.9779136 -1.9776127 -1.9771598 -1.9769512 -1.9768556 -1.9765517 -1.9749290 -1.9743575 -1.9732022 -1.9728097 -0.4166288 -0.2331578 -0.1599270 -0.1257443 0.1835975 0.2492402 0.3315297 0.3787964 0.3942309 0.4350729 0.4934251 0.5329471 0.5427446 0.5428178 0.5814885 0.5967196 0.6067717 0.6081785 0.7099809 0.7527305 0.8635457 0.9210633 0.9905090 1.0000514 1.0019260 1.0064995 1.1170894 1.2603016 1.3832546 1.4423488 1.4684802 1.4768999 1.5016062 1.5431640 1.5909128 1.5909411 1.6019445 1.6333475 1.6380935 1.6860768 1.6923239 1.6981373 1.7161610 1.7411200 1.9927634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11123 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252232 -5.7252137 -3.2451545 -3.2451480 -3.2396678 -3.2396512 -3.2141967 -3.2141762 -1.9873411 -1.9871931 -1.9841303 -1.9837054 -1.9830146 -1.9829286 -1.9817461 -1.9814757 -1.9781552 -1.9779948 -1.9779150 -1.9776142 -1.9771595 -1.9769499 -1.9768555 -1.9765506 -1.9749286 -1.9743574 -1.9732019 -1.9728097 -0.4164793 -0.2330332 -0.1598009 -0.1256281 0.1837622 0.2493706 0.3315560 0.3789265 0.3942739 0.4351316 0.4932320 0.5329158 0.5427037 0.5428011 0.5814793 0.5965988 0.6067290 0.6081060 0.7094658 0.7526521 0.8627677 0.9207867 0.9906480 1.0000371 1.0010596 1.0060524 1.1172947 1.2599774 1.3842674 1.4416567 1.4684725 1.4767691 1.5009695 1.5434203 1.5906179 1.5910345 1.6017339 1.6340224 1.6389118 1.6865250 1.6917233 1.6978945 1.7161388 1.7414759 1.9918269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11178 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252228 -5.7252134 -3.2451593 -3.2451527 -3.2396673 -3.2396507 -3.2141962 -3.2141758 -1.9873378 -1.9871900 -1.9841316 -1.9837069 -1.9830104 -1.9829244 -1.9817472 -1.9814769 -1.9781563 -1.9779959 -1.9779163 -1.9776157 -1.9771593 -1.9769486 -1.9768555 -1.9765495 -1.9749283 -1.9743573 -1.9732015 -1.9728097 -0.4163292 -0.2329079 -0.1596742 -0.1255115 0.1839278 0.2495017 0.3315824 0.3790572 0.3943171 0.4351906 0.4930368 0.5328840 0.5426623 0.5427843 0.5814701 0.5964776 0.6066860 0.6080331 0.7089504 0.7525756 0.8619892 0.9205060 0.9907870 1.0000222 1.0001932 1.0056096 1.1175011 1.2596505 1.3852777 1.4409653 1.4684619 1.4766402 1.5003308 1.5436514 1.5903132 1.5911543 1.6015037 1.6347134 1.6397383 1.6869844 1.6911107 1.6976660 1.7161265 1.7418334 1.9908907 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11233 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252224 -5.7252130 -3.2451640 -3.2451575 -3.2396668 -3.2396501 -3.2141958 -3.2141754 -1.9873345 -1.9871869 -1.9841329 -1.9837084 -1.9830062 -1.9829202 -1.9817483 -1.9814781 -1.9781575 -1.9779971 -1.9779177 -1.9776172 -1.9771590 -1.9769473 -1.9768554 -1.9765484 -1.9749279 -1.9743572 -1.9732012 -1.9728098 -0.4161782 -0.2327821 -0.1595469 -0.1253942 0.1840941 0.2496335 0.3316087 0.3791885 0.3943604 0.4352498 0.4928396 0.5328518 0.5426205 0.5427676 0.5814608 0.5963560 0.6066426 0.6079599 0.7084346 0.7525008 0.8612102 0.9202210 0.9909259 0.9993270 1.0000066 1.0051710 1.1177083 1.2593209 1.3862852 1.4402746 1.4684486 1.4765135 1.4996902 1.5438564 1.5900280 1.5912725 1.6012554 1.6354191 1.6405725 1.6874547 1.6904887 1.6974492 1.7161242 1.7421924 1.9899548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11289 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252221 -5.7252126 -3.2451688 -3.2451622 -3.2396662 -3.2396496 -3.2141954 -3.2141750 -1.9873312 -1.9871837 -1.9841342 -1.9837100 -1.9830020 -1.9829160 -1.9817494 -1.9814794 -1.9781586 -1.9779983 -1.9779191 -1.9776188 -1.9771587 -1.9769459 -1.9768553 -1.9765473 -1.9749276 -1.9743571 -1.9732009 -1.9728098 -0.4160266 -0.2326557 -0.1594190 -0.1252765 0.1842612 0.2497658 0.3316351 0.3793203 0.3944039 0.4353092 0.4926401 0.5328190 0.5425782 0.5427507 0.5814514 0.5962340 0.6065989 0.6078863 0.7079187 0.7524278 0.8604307 0.9199318 0.9910644 0.9984613 0.9999904 1.0047368 1.1179165 1.2589886 1.3872897 1.4395848 1.4684324 1.4763890 1.4990477 1.5440347 1.5897631 1.5913892 1.6009904 1.6361380 1.6414141 1.6879358 1.6898595 1.6972419 1.7161319 1.7425531 1.9890193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11344 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252217 -5.7252123 -3.2451736 -3.2451670 -3.2396657 -3.2396491 -3.2141949 -3.2141746 -1.9873278 -1.9871806 -1.9841355 -1.9837115 -1.9829977 -1.9829118 -1.9817504 -1.9814806 -1.9781597 -1.9779994 -1.9779205 -1.9776203 -1.9771584 -1.9769446 -1.9768553 -1.9765462 -1.9749272 -1.9743570 -1.9732005 -1.9728098 -0.4158742 -0.2325287 -0.1592905 -0.1251581 0.1844291 0.2498987 0.3316616 0.3794526 0.3944475 0.4353689 0.4924386 0.5327857 0.5425355 0.5427339 0.5814420 0.5961117 0.6065548 0.6078125 0.7074026 0.7523564 0.8596507 0.9196383 0.9912021 0.9975964 0.9999735 1.0043069 1.1181256 1.2586536 1.3882909 1.4388957 1.4684133 1.4762672 1.4984037 1.5441855 1.5895193 1.5915045 1.6007099 1.6368688 1.6422627 1.6884275 1.6892250 1.6970422 1.7161497 1.7429154 1.9880842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11399 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252213 -5.7252119 -3.2451784 -3.2451719 -3.2396652 -3.2396486 -3.2141945 -3.2141741 -1.9873245 -1.9871774 -1.9841368 -1.9837130 -1.9829935 -1.9829076 -1.9817515 -1.9814818 -1.9781609 -1.9780006 -1.9779220 -1.9776219 -1.9771581 -1.9769432 -1.9768552 -1.9765450 -1.9749268 -1.9743569 -1.9732002 -1.9728098 -0.4157212 -0.2324011 -0.1591614 -0.1250393 0.1845978 0.2500323 0.3316881 0.3795854 0.3944912 0.4354288 0.4922348 0.5327519 0.5424923 0.5427171 0.5814324 0.5959889 0.6065104 0.6077383 0.7068866 0.7522867 0.8588703 0.9193406 0.9913383 0.9967331 0.9999560 1.0038813 1.1183356 1.2583159 1.3892885 1.4382074 1.4683913 1.4761480 1.4977582 1.5443083 1.5892974 1.5916185 1.6004152 1.6376103 1.6431181 1.6885867 1.6889299 1.6968488 1.7161774 1.7432795 1.9871495 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11454 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252209 -5.7252115 -3.2451833 -3.2451767 -3.2396647 -3.2396481 -3.2141941 -3.2141737 -1.9873211 -1.9871742 -1.9841381 -1.9837145 -1.9829892 -1.9829033 -1.9817526 -1.9814830 -1.9781620 -1.9780018 -1.9779234 -1.9776234 -1.9771579 -1.9769419 -1.9768551 -1.9765439 -1.9749265 -1.9743569 -1.9731998 -1.9728098 -0.4155673 -0.2322730 -0.1590317 -0.1249198 0.1847673 0.2501665 0.3317146 0.3797188 0.3945351 0.4354890 0.4920289 0.5327176 0.5424487 0.5427002 0.5814229 0.5958658 0.6064656 0.6076638 0.7063706 0.7522185 0.8580895 0.9190386 0.9914718 0.9958726 0.9999378 1.0034602 1.1185465 1.2579755 1.3902824 1.4375199 1.4683665 1.4760320 1.4971113 1.5444025 1.5890980 1.5917314 1.6001073 1.6383614 1.6439799 1.6879457 1.6894426 1.6966605 1.7162153 1.7436454 1.9862153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11509 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252206 -5.7252111 -3.2451881 -3.2451815 -3.2396641 -3.2396476 -3.2141936 -3.2141733 -1.9873178 -1.9871710 -1.9841394 -1.9837161 -1.9829849 -1.9828990 -1.9817537 -1.9814843 -1.9781632 -1.9780030 -1.9779248 -1.9776250 -1.9771576 -1.9769405 -1.9768551 -1.9765428 -1.9749261 -1.9743568 -1.9731995 -1.9728098 -0.4154128 -0.2321443 -0.1589013 -0.1247998 0.1849375 0.2503013 0.3317411 0.3798527 0.3945791 0.4355494 0.4918208 0.5326828 0.5424046 0.5426833 0.5814132 0.5957423 0.6064205 0.6075889 0.7058548 0.7521519 0.8573082 0.9187323 0.9915997 0.9950177 0.9999189 1.0030436 1.1187584 1.2576323 1.3912721 1.4368332 1.4683387 1.4759191 1.4964632 1.5444676 1.5889216 1.5918434 1.5997872 1.6391210 1.6448479 1.6873031 1.6899657 1.6964764 1.7162633 1.7440132 1.9852816 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11564 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252202 -5.7252108 -3.2451930 -3.2451864 -3.2396636 -3.2396470 -3.2141932 -3.2141728 -1.9873144 -1.9871678 -1.9841407 -1.9837176 -1.9829806 -1.9828947 -1.9817548 -1.9814855 -1.9781643 -1.9780041 -1.9779262 -1.9776265 -1.9771573 -1.9769392 -1.9768550 -1.9765416 -1.9749257 -1.9743567 -1.9731991 -1.9728098 -0.4152575 -0.2320150 -0.1587704 -0.1246793 0.1851086 0.2504367 0.3317677 0.3799871 0.3946233 0.4356101 0.4916105 0.5326474 0.5423600 0.5426663 0.5814035 0.5956184 0.6063750 0.6075138 0.7053392 0.7520867 0.8565266 0.9184217 0.9917149 0.9941757 0.9998994 1.0026314 1.1189711 1.2572864 1.3922574 1.4361473 1.4683079 1.4758098 1.4958141 1.5445032 1.5887688 1.5919545 1.5994560 1.6398881 1.6457217 1.6866596 1.6904989 1.6962956 1.7163215 1.7443829 1.9843483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11619 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252198 -5.7252104 -3.2451979 -3.2451913 -3.2396631 -3.2396465 -3.2141927 -3.2141724 -1.9873110 -1.9871645 -1.9841421 -1.9837192 -1.9829762 -1.9828904 -1.9817559 -1.9814868 -1.9781655 -1.9780053 -1.9779276 -1.9776281 -1.9771570 -1.9769378 -1.9768549 -1.9765405 -1.9749254 -1.9743566 -1.9731988 -1.9728098 -0.4151015 -0.2318852 -0.1586388 -0.1245582 0.1852804 0.2505727 0.3317943 0.3801220 0.3946676 0.4356710 0.4913980 0.5326115 0.5423149 0.5426494 0.5813937 0.5954942 0.6063292 0.6074383 0.7048239 0.7520230 0.8557447 0.9181067 0.9917931 0.9933709 0.9998792 1.0022236 1.1191848 1.2569377 1.3932379 1.4354623 1.4682742 1.4757043 1.4951639 1.5445091 1.5886399 1.5920648 1.5991145 1.6406618 1.6466011 1.6860158 1.6910423 1.6961175 1.7163898 1.7447547 1.9834157 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11674 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252194 -5.7252100 -3.2452028 -3.2451962 -3.2396625 -3.2396460 -3.2141923 -3.2141720 -1.9873076 -1.9871613 -1.9841434 -1.9837207 -1.9829719 -1.9828861 -1.9817570 -1.9814880 -1.9781666 -1.9780065 -1.9779291 -1.9776297 -1.9771567 -1.9769364 -1.9768549 -1.9765393 -1.9749250 -1.9743565 -1.9731984 -1.9728098 -0.4149448 -0.2317547 -0.1585067 -0.1244366 0.1854530 0.2507093 0.3318209 0.3802575 0.3947120 0.4357322 0.4911832 0.5325750 0.5422694 0.5426324 0.5813838 0.5953696 0.6062830 0.6073624 0.7043091 0.7519606 0.8549624 0.9177875 0.9917218 0.9927157 0.9998584 1.0018205 1.1193994 1.2565863 1.3942134 1.4347780 1.4682374 1.4756029 1.4945129 1.5444850 1.5885351 1.5921745 1.5987634 1.6414413 1.6474857 1.6853724 1.6915956 1.6959417 1.7164684 1.7451285 1.9824836 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11729 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252190 -5.7252096 -3.2452077 -3.2452011 -3.2396620 -3.2396455 -3.2141918 -3.2141715 -1.9873041 -1.9871580 -1.9841447 -1.9837223 -1.9829675 -1.9828817 -1.9817581 -1.9814893 -1.9781678 -1.9780077 -1.9779305 -1.9776312 -1.9771564 -1.9769350 -1.9768548 -1.9765382 -1.9749246 -1.9743564 -1.9731981 -1.9728098 -0.4147873 -0.2316237 -0.1583740 -0.1243144 0.1856264 0.2508465 0.3318475 0.3803935 0.3947566 0.4357936 0.4909661 0.5325381 0.5422233 0.5426154 0.5813739 0.5952447 0.6062364 0.6072863 0.7037947 0.7518996 0.8541798 0.9174639 0.9912320 0.9924792 0.9998369 1.0014218 1.1196149 1.2562321 1.3951834 1.4340946 1.4681977 1.4755059 1.4938612 1.5444310 1.5884548 1.5922836 1.5984036 1.6422257 1.6483754 1.6847298 1.6921588 1.6957676 1.7165573 1.7455045 1.9815521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11784 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252186 -5.7252092 -3.2452127 -3.2452061 -3.2396615 -3.2396449 -3.2141914 -3.2141711 -1.9873007 -1.9871548 -1.9841461 -1.9837239 -1.9829632 -1.9828774 -1.9817592 -1.9814905 -1.9781690 -1.9780089 -1.9779320 -1.9776328 -1.9771561 -1.9769337 -1.9768547 -1.9765370 -1.9749242 -1.9743563 -1.9731977 -1.9728098 -0.4146291 -0.2314922 -0.1582406 -0.1241917 0.1858006 0.2509844 0.3318742 0.3805300 0.3948013 0.4358552 0.4907468 0.5325005 0.5421768 0.5425984 0.5813639 0.5951194 0.6061895 0.6072098 0.7032809 0.7518399 0.8533969 0.9171360 0.9904684 0.9925166 0.9998147 1.0010277 1.1198313 1.2558752 1.3961475 1.4334121 1.4681549 1.4754137 1.4932089 1.5443470 1.5883988 1.5923922 1.5980357 1.6430143 1.6492698 1.6840883 1.6927318 1.6955950 1.7166564 1.7458827 1.9806213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11839 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252182 -5.7252089 -3.2452176 -3.2452110 -3.2396609 -3.2396444 -3.2141909 -3.2141706 -1.9872973 -1.9871515 -1.9841474 -1.9837254 -1.9829588 -1.9828730 -1.9817603 -1.9814918 -1.9781701 -1.9780101 -1.9779334 -1.9776344 -1.9771558 -1.9769323 -1.9768547 -1.9765359 -1.9749238 -1.9743562 -1.9731974 -1.9728098 -0.4144702 -0.2313600 -0.1581067 -0.1240685 0.1859756 0.2511228 0.3319009 0.3806670 0.3948462 0.4359171 0.4905252 0.5324624 0.5421298 0.5425814 0.5813538 0.5949938 0.6061423 0.6071330 0.7027677 0.7517814 0.8526137 0.9168038 0.9896369 0.9926221 0.9997918 1.0006382 1.1200486 1.2555155 1.3971055 1.4327303 1.4681090 1.4753266 1.4925561 1.5442332 1.5883672 1.5925004 1.5976603 1.6438065 1.6501688 1.6834483 1.6933144 1.6954235 1.7167660 1.7462633 1.9796911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11894 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252178 -5.7252085 -3.2452226 -3.2452160 -3.2396604 -3.2396439 -3.2141905 -3.2141702 -1.9872938 -1.9871482 -1.9841488 -1.9837270 -1.9829543 -1.9828686 -1.9817614 -1.9814930 -1.9781713 -1.9780113 -1.9779349 -1.9776360 -1.9771555 -1.9769309 -1.9768546 -1.9765347 -1.9749235 -1.9743561 -1.9731970 -1.9728098 -0.4143105 -0.2312273 -0.1579721 -0.1239446 0.1861513 0.2512619 0.3319276 0.3808045 0.3948911 0.4359793 0.4903013 0.5324237 0.5420822 0.5425644 0.5813436 0.5948678 0.6060946 0.6070559 0.7022552 0.7517242 0.8518303 0.9164672 0.9887851 0.9927483 0.9997683 1.0002533 1.1202669 1.2551530 1.3980569 1.4320494 1.4680600 1.4752449 1.4919029 1.5440899 1.5883598 1.5926083 1.5972782 1.6446015 1.6510720 1.6828101 1.6939066 1.6952529 1.7168859 1.7466462 1.9787617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.11949 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252174 -5.7252081 -3.2452276 -3.2452210 -3.2396598 -3.2396433 -3.2141900 -3.2141698 -1.9872903 -1.9871449 -1.9841501 -1.9837286 -1.9829499 -1.9828642 -1.9817626 -1.9814943 -1.9781725 -1.9780125 -1.9779363 -1.9776376 -1.9771552 -1.9769295 -1.9768545 -1.9765335 -1.9749231 -1.9743560 -1.9731967 -1.9728098 -0.4141502 -0.2310941 -0.1578369 -0.1238203 0.1863278 0.2514015 0.3319544 0.3809426 0.3949362 0.4360417 0.4900750 0.5323844 0.5420341 0.5425473 0.5813334 0.5947415 0.6060467 0.6069784 0.7017435 0.7516681 0.8510466 0.9161263 0.9879248 0.9928831 0.9997441 0.9998730 1.1204860 1.2547877 1.3990012 1.4313693 1.4680079 1.4751690 1.4912495 1.5439174 1.5883762 1.5927160 1.5968897 1.6453988 1.6519792 1.6821740 1.6945082 1.6950830 1.7170163 1.7470315 1.9778329 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12004 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252171 -5.7252077 -3.2452326 -3.2452260 -3.2396593 -3.2396428 -3.2141896 -3.2141693 -1.9872868 -1.9871416 -1.9841515 -1.9837302 -1.9829455 -1.9828597 -1.9817637 -1.9814956 -1.9781737 -1.9780138 -1.9779378 -1.9776392 -1.9771549 -1.9769280 -1.9768544 -1.9765323 -1.9749227 -1.9743559 -1.9731963 -1.9728098 -0.4139891 -0.2309602 -0.1577012 -0.1236954 0.1865051 0.2515418 0.3319812 0.3810811 0.3949815 0.4361043 0.4898464 0.5323446 0.5419856 0.5425302 0.5813231 0.5946149 0.6059984 0.6069006 0.7012326 0.7516132 0.8502628 0.9157811 0.9870602 0.9930224 0.9994974 0.9997192 1.1207061 1.2544197 1.3999380 1.4306901 1.4679526 1.4750994 1.4905959 1.5437162 1.5884161 1.5928235 1.5964955 1.6461978 1.6528902 1.6815400 1.6949135 1.6951192 1.7171573 1.7474194 1.9769049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12059 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252167 -5.7252073 -3.2452377 -3.2452311 -3.2396587 -3.2396422 -3.2141891 -3.2141689 -1.9872833 -1.9871383 -1.9841528 -1.9837318 -1.9829410 -1.9828553 -1.9817648 -1.9814968 -1.9781748 -1.9780150 -1.9779392 -1.9776408 -1.9771546 -1.9769266 -1.9768544 -1.9765311 -1.9749223 -1.9743558 -1.9731959 -1.9728098 -0.4138272 -0.2308258 -0.1575648 -0.1235699 0.1866832 0.2516827 0.3320079 0.3812201 0.3950268 0.4361671 0.4896155 0.5323042 0.5419365 0.5425131 0.5813128 0.5944880 0.6059497 0.6068225 0.7007227 0.7515594 0.8494788 0.9154316 0.9861931 0.9931644 0.9991264 0.9996937 1.1209270 1.2540489 1.4008669 1.4300116 1.4678941 1.4750365 1.4899423 1.5434868 1.5884791 1.5929309 1.5960960 1.6469979 1.6538047 1.6809085 1.6947443 1.6957394 1.7173088 1.7478099 1.9759776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7895.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12115 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252163 -5.7252069 -3.2452427 -3.2452361 -3.2396582 -3.2396417 -3.2141887 -3.2141684 -1.9872798 -1.9871349 -1.9841542 -1.9837334 -1.9829365 -1.9828508 -1.9817659 -1.9814981 -1.9781760 -1.9780162 -1.9779407 -1.9776424 -1.9771543 -1.9769252 -1.9768543 -1.9765300 -1.9749219 -1.9743557 -1.9731956 -1.9728098 -0.4136647 -0.2306908 -0.1574279 -0.1234439 0.1868621 0.2518242 0.3320347 0.3813597 0.3950723 0.4362302 0.4893821 0.5322632 0.5418868 0.5424960 0.5813023 0.5943607 0.6059007 0.6067441 0.7002137 0.7515067 0.8486946 0.9150777 0.9853245 0.9933083 0.9987600 0.9996675 1.1211488 1.2536753 1.4017874 1.4293341 1.4678325 1.4749806 1.4892888 1.5432298 1.5885646 1.5930383 1.5956917 1.6477986 1.6547225 1.6802795 1.6945754 1.6963689 1.7174710 1.7482031 1.9750512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12170 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252159 -5.7252065 -3.2452478 -3.2452412 -3.2396576 -3.2396412 -3.2141882 -3.2141680 -1.9872763 -1.9871316 -1.9841556 -1.9837350 -1.9829320 -1.9828464 -1.9817671 -1.9814994 -1.9781772 -1.9780174 -1.9779422 -1.9776440 -1.9771540 -1.9769238 -1.9768542 -1.9765288 -1.9749215 -1.9743556 -1.9731952 -1.9728098 -0.4135014 -0.2305553 -0.1572903 -0.1233174 0.1870417 0.2519663 0.3320615 0.3814998 0.3951180 0.4362936 0.4891464 0.5322215 0.5418366 0.5424789 0.5812918 0.5942331 0.6058513 0.6066653 0.6997058 0.7514550 0.8479102 0.9147196 0.9844548 0.9934535 0.9983982 0.9996406 1.1213716 1.2532989 1.4026990 1.4286573 1.4677676 1.4749323 1.4886354 1.5429460 1.5886720 1.5931457 1.5952829 1.6485995 1.6556434 1.6796533 1.6944065 1.6970074 1.7176439 1.7485991 1.9741255 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12225 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252155 -5.7252061 -3.2452529 -3.2452463 -3.2396571 -3.2396406 -3.2141877 -3.2141675 -1.9872728 -1.9871282 -1.9841569 -1.9837366 -1.9829275 -1.9828419 -1.9817682 -1.9815007 -1.9781784 -1.9780187 -1.9779437 -1.9776456 -1.9771537 -1.9769223 -1.9768542 -1.9765276 -1.9749211 -1.9743555 -1.9731948 -1.9728098 -0.4133374 -0.2304192 -0.1571521 -0.1231903 0.1872222 0.2521090 0.3320884 0.3816403 0.3951637 0.4363572 0.4889083 0.5321793 0.5417859 0.5424617 0.5812812 0.5941053 0.6058016 0.6065862 0.6991989 0.7514044 0.8471257 0.9143571 0.9835843 0.9935997 0.9980412 0.9996130 1.1215952 1.2529197 1.4036011 1.4279813 1.4676994 1.4748921 1.4879823 1.5426361 1.5888006 1.5932532 1.5948702 1.6494001 1.6565671 1.6790298 1.6942376 1.6976548 1.7178275 1.7489979 1.9732007 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7895.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12280 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252151 -5.7252057 -3.2452580 -3.2452514 -3.2396565 -3.2396401 -3.2141873 -3.2141671 -1.9872692 -1.9871248 -1.9841583 -1.9837382 -1.9829229 -1.9828373 -1.9817693 -1.9815020 -1.9781796 -1.9780199 -1.9779451 -1.9776473 -1.9771534 -1.9769209 -1.9768541 -1.9765264 -1.9749207 -1.9743554 -1.9731945 -1.9728098 -0.4131727 -0.2302825 -0.1570134 -0.1230627 0.1874034 0.2522523 0.3321152 0.3817814 0.3952096 0.4364210 0.4886677 0.5321365 0.5417346 0.5424446 0.5812706 0.5939771 0.6057515 0.6065068 0.6986932 0.7513547 0.8463412 0.9139904 0.9827134 0.9937468 0.9976887 0.9995847 1.1218198 1.2525378 1.4044932 1.4273062 1.4676280 1.4748604 1.4873296 1.5423009 1.5889496 1.5933608 1.5944537 1.6501999 1.6574935 1.6784093 1.6940686 1.6983112 1.7180220 1.7493997 1.9722767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12335 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252147 -5.7252053 -3.2452631 -3.2452565 -3.2396559 -3.2396395 -3.2141868 -3.2141666 -1.9872656 -1.9871214 -1.9841597 -1.9837398 -1.9829184 -1.9828328 -1.9817705 -1.9815033 -1.9781808 -1.9780211 -1.9779466 -1.9776489 -1.9771531 -1.9769194 -1.9768540 -1.9765251 -1.9749203 -1.9743553 -1.9731941 -1.9728098 -0.4130072 -0.2301453 -0.1568740 -0.1229345 0.1875853 0.2523962 0.3321420 0.3819229 0.3952556 0.4364850 0.4884247 0.5320930 0.5416828 0.5424274 0.5812599 0.5938486 0.6057011 0.6064271 0.6981888 0.7513059 0.8455565 0.9136194 0.9818420 0.9938946 0.9973410 0.9995557 1.1220452 1.2521530 1.4053748 1.4266319 1.4675533 1.4748378 1.4866774 1.5419413 1.5891182 1.5934685 1.5940340 1.6509986 1.6584224 1.6777919 1.6938994 1.6989764 1.7182273 1.7498046 1.9713537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7895.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12390 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252142 -5.7252049 -3.2452683 -3.2452617 -3.2396554 -3.2396390 -3.2141863 -3.2141661 -1.9872621 -1.9871180 -1.9841611 -1.9837415 -1.9829138 -1.9828283 -1.9817716 -1.9815046 -1.9781820 -1.9780224 -1.9779481 -1.9776505 -1.9771528 -1.9769180 -1.9768539 -1.9765239 -1.9749199 -1.9743552 -1.9731937 -1.9728098 -0.4128410 -0.2300075 -0.1567341 -0.1228058 0.1877681 0.2525407 0.3321689 0.3820649 0.3953017 0.4365493 0.4881793 0.5320489 0.5416304 0.5424102 0.5812491 0.5937198 0.6056504 0.6063470 0.6976856 0.7512581 0.8447718 0.9132442 0.9809704 0.9940430 0.9969979 0.9995261 1.1222715 1.2517654 1.4062452 1.4259584 1.4674752 1.4748248 1.4860258 1.5415581 1.5893057 1.5935765 1.5936113 1.6517957 1.6593534 1.6771776 1.6937299 1.6996504 1.7184436 1.7502125 1.9704315 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7895.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12445 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252138 -5.7252045 -3.2452735 -3.2452668 -3.2396548 -3.2396384 -3.2141859 -3.2141657 -1.9872585 -1.9871146 -1.9841625 -1.9837431 -1.9829092 -1.9828237 -1.9817727 -1.9815059 -1.9781832 -1.9780236 -1.9779496 -1.9776522 -1.9771525 -1.9769165 -1.9768539 -1.9765227 -1.9749195 -1.9743551 -1.9731933 -1.9728098 -0.4126741 -0.2298691 -0.1565935 -0.1226765 0.1879516 0.2526858 0.3321958 0.3822075 0.3953480 0.4366138 0.4879313 0.5320042 0.5415774 0.5423931 0.5812382 0.5935908 0.6055993 0.6062666 0.6971838 0.7512112 0.8439871 0.9128647 0.9800985 0.9941919 0.9966594 0.9994957 1.1224988 1.2513751 1.4071039 1.4252857 1.4673937 1.4748219 1.4853748 1.5411524 1.5895112 1.5931860 1.5936848 1.6525909 1.6602865 1.6765664 1.6935601 1.7003329 1.7186710 1.7506238 1.9695103 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 846.364 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12500 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252134 -5.7252041 -3.2452787 -3.2452720 -3.2396542 -3.2396379 -3.2141854 -3.2141652 -1.9872549 -1.9871112 -1.9841639 -1.9837447 -1.9829046 -1.9828191 -1.9817739 -1.9815072 -1.9781844 -1.9780249 -1.9779511 -1.9776538 -1.9771522 -1.9769150 -1.9768538 -1.9765215 -1.9749191 -1.9743550 -1.9731930 -1.9728098 -0.4125065 -0.2297302 -0.1564523 -0.1225467 0.1881359 0.2528315 0.3322226 0.3823505 0.3953943 0.4366786 0.4876809 0.5319588 0.5415238 0.5423758 0.5812272 0.5934615 0.6055478 0.6061859 0.6966834 0.7511652 0.8432023 0.9124810 0.9792265 0.9943414 0.9963256 0.9994647 1.1227269 1.2509819 1.4079502 1.4246137 1.4673089 1.4748299 1.4847246 1.5407249 1.5897339 1.5927583 1.5937933 1.6533837 1.6612214 1.6759586 1.6933900 1.7010240 1.7189094 1.7510383 1.9685900 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12555 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252130 -5.7252037 -3.2452839 -3.2452772 -3.2396537 -3.2396373 -3.2141849 -3.2141648 -1.9872513 -1.9871077 -1.9841653 -1.9837464 -1.9829000 -1.9828145 -1.9817750 -1.9815085 -1.9781857 -1.9780261 -1.9779526 -1.9776555 -1.9771519 -1.9769135 -1.9768537 -1.9765203 -1.9749187 -1.9743549 -1.9731926 -1.9728098 -0.4123381 -0.2295907 -0.1563106 -0.1224164 0.1883210 0.2529778 0.3322495 0.3824940 0.3954408 0.4367436 0.4874280 0.5319128 0.5414697 0.5423586 0.5812162 0.5933319 0.6054961 0.6061049 0.6961844 0.7511200 0.8424175 0.9120932 0.9783543 0.9944913 0.9959964 0.9994329 1.1229559 1.2505859 1.4087835 1.4239426 1.4672206 1.4748492 1.4840753 1.5402767 1.5899729 1.5923284 1.5939022 1.6541740 1.6621579 1.6753542 1.6932194 1.7017236 1.7191590 1.7514563 1.9676707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12610 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252126 -5.7252033 -3.2452891 -3.2452824 -3.2396531 -3.2396367 -3.2141844 -3.2141643 -1.9872476 -1.9871043 -1.9841667 -1.9837480 -1.9828954 -1.9828099 -1.9817762 -1.9815098 -1.9781869 -1.9780274 -1.9779541 -1.9776571 -1.9771516 -1.9769121 -1.9768537 -1.9765190 -1.9749183 -1.9743548 -1.9731922 -1.9728098 -0.4121690 -0.2294506 -0.1561682 -0.1222855 0.1885069 0.2531247 0.3322764 0.3826380 0.3954874 0.4368088 0.4871726 0.5318661 0.5414149 0.5423414 0.5812051 0.5932020 0.6054439 0.6060235 0.6956869 0.7510756 0.8416328 0.9117011 0.9774822 0.9946416 0.9956719 0.9994005 1.1231858 1.2501872 1.4096031 1.4232722 1.4671289 1.4748805 1.4834270 1.5398086 1.5902273 1.5918968 1.5940114 1.6549612 1.6630958 1.6747531 1.6930484 1.7024315 1.7194198 1.7518778 1.9667524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12665 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252122 -5.7252029 -3.2452943 -3.2452877 -3.2396525 -3.2396362 -3.2141840 -3.2141638 -1.9872440 -1.9871008 -1.9841681 -1.9837497 -1.9828907 -1.9828053 -1.9817773 -1.9815111 -1.9781881 -1.9780286 -1.9779556 -1.9776588 -1.9771513 -1.9769106 -1.9768536 -1.9765178 -1.9749179 -1.9743547 -1.9731918 -1.9728098 -0.4119992 -0.2293100 -0.1560253 -0.1221541 0.1886935 0.2532722 0.3323033 0.3827824 0.3955341 0.4368743 0.4869146 0.5318188 0.5413596 0.5423242 0.5811940 0.5930719 0.6053915 0.6059418 0.6951910 0.7510320 0.8408480 0.9113049 0.9766099 0.9947924 0.9953520 0.9993674 1.1234166 1.2497856 1.4104084 1.4226026 1.4670337 1.4749244 1.4827797 1.5393215 1.5904963 1.5914636 1.5941210 1.6557451 1.6640349 1.6741556 1.6928769 1.7031478 1.7196920 1.7523029 1.9658351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12720 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252118 -5.7252025 -3.2452996 -3.2452929 -3.2396520 -3.2396356 -3.2141835 -3.2141634 -1.9872403 -1.9870973 -1.9841695 -1.9837514 -1.9828861 -1.9828007 -1.9817785 -1.9815124 -1.9781893 -1.9780299 -1.9779571 -1.9776605 -1.9771510 -1.9769091 -1.9768535 -1.9765165 -1.9749175 -1.9743546 -1.9731914 -1.9728098 -0.4118287 -0.2291689 -0.1558817 -0.1220221 0.1888809 0.2534203 0.3323301 0.3829274 0.3955810 0.4369400 0.4866541 0.5317708 0.5413037 0.5423069 0.5811827 0.5929415 0.6053387 0.6058597 0.6946967 0.7509892 0.8400634 0.9109046 0.9757377 0.9949435 0.9950367 0.9993335 1.1236482 1.2493812 1.4111986 1.4219338 1.4669350 1.4749816 1.4821335 1.5388165 1.5907791 1.5910290 1.5942311 1.6565253 1.6649750 1.6735616 1.6927049 1.7038723 1.7199755 1.7527317 1.9649188 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12775 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252114 -5.7252021 -3.2453048 -3.2452982 -3.2396514 -3.2396350 -3.2141830 -3.2141629 -1.9872367 -1.9870938 -1.9841709 -1.9837530 -1.9828814 -1.9827960 -1.9817797 -1.9815137 -1.9781906 -1.9780312 -1.9779587 -1.9776621 -1.9771506 -1.9769076 -1.9768534 -1.9765153 -1.9749171 -1.9743545 -1.9731911 -1.9728098 -0.4116574 -0.2290272 -0.1557376 -0.1218896 0.1890691 0.2535690 0.3323570 0.3830728 0.3956279 0.4370059 0.4863911 0.5317221 0.5412471 0.5422897 0.5811714 0.5928108 0.6052855 0.6057774 0.6942041 0.7509471 0.8392788 0.9105003 0.9748655 0.9947260 0.9950951 0.9992990 1.1238808 1.2489741 1.4119731 1.4212657 1.4668328 1.4750528 1.4814886 1.5382942 1.5905934 1.5910749 1.5943416 1.6573017 1.6659159 1.6729711 1.6925323 1.7046049 1.7202704 1.7531644 1.9640036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12830 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252110 -5.7252017 -3.2453101 -3.2453035 -3.2396508 -3.2396345 -3.2141825 -3.2141624 -1.9872330 -1.9870903 -1.9841724 -1.9837547 -1.9828767 -1.9827913 -1.9817808 -1.9815151 -1.9781918 -1.9780325 -1.9779602 -1.9776638 -1.9771503 -1.9769061 -1.9768534 -1.9765140 -1.9749167 -1.9743544 -1.9731907 -1.9728097 -0.4114855 -0.2288849 -0.1555928 -0.1217566 0.1892581 0.2537183 0.3323839 0.3832187 0.3956750 0.4370721 0.4861254 0.5316728 0.5411899 0.5422724 0.5811600 0.5926799 0.6052321 0.6056947 0.6937132 0.7509058 0.8384944 0.9100918 0.9739934 0.9944199 0.9952470 0.9992637 1.1241142 1.2485641 1.4127311 1.4205983 1.4667270 1.4751386 1.4808449 1.5377556 1.5901569 1.5913828 1.5944526 1.6580738 1.6668574 1.6723843 1.6923592 1.7053455 1.7205768 1.7536010 1.9630894 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 836.450 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12885 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252105 -5.7252013 -3.2453135 -3.2453086 -3.2396502 -3.2396338 -3.2141820 -3.2141616 -1.9871694 -1.9870815 -1.9841657 -1.9837548 -1.9828493 -1.9827865 -1.9817676 -1.9814938 -1.9781883 -1.9779825 -1.9779609 -1.9776577 -1.9771498 -1.9768950 -1.9768532 -1.9765045 -1.9749161 -1.9743542 -1.9731898 -1.9728096 -0.4113127 -0.2287419 -0.1554475 -0.1216230 0.1894480 0.2538682 0.3324119 0.3833666 0.3957226 0.4371389 0.4858572 0.5316301 0.5411356 0.5422569 0.5811492 0.5925530 0.6051783 0.6056121 0.6932255 0.7508683 0.8377130 0.9096802 0.9731221 0.9941231 0.9953998 0.9992278 1.1243493 1.2481516 1.4134764 1.4199331 1.4666179 1.4752439 1.4802045 1.5372026 1.5897199 1.5917022 1.5945643 1.6588421 1.6677994 1.6718013 1.6921855 1.7060955 1.7208949 1.7540420 1.9621764 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 836.450 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12941 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252101 -5.7252009 -3.2453188 -3.2453139 -3.2396496 -3.2396332 -3.2141815 -3.2141611 -1.9871658 -1.9870780 -1.9841672 -1.9837565 -1.9828446 -1.9827818 -1.9817688 -1.9814952 -1.9781896 -1.9779840 -1.9779624 -1.9776594 -1.9771494 -1.9768934 -1.9768532 -1.9765033 -1.9749156 -1.9743541 -1.9731895 -1.9728096 -0.4111393 -0.2285985 -0.1553016 -0.1214889 0.1896385 0.2540187 0.3324387 0.3835135 0.3957699 0.4372055 0.4855864 0.5315793 0.5410771 0.5422396 0.5811376 0.5924216 0.6051242 0.6055287 0.6927382 0.7508284 0.8369288 0.9092637 0.9722502 0.9938260 0.9955524 0.9991911 1.1245844 1.2477360 1.4141992 1.4192671 1.4665049 1.4753611 1.4795637 1.5366339 1.5892822 1.5920322 1.5946763 1.6596050 1.6687416 1.6712219 1.6920111 1.7068521 1.7212245 1.7544868 1.9612645 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.12996 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252096 -5.7252005 -3.2453242 -3.2453193 -3.2396490 -3.2396326 -3.2141810 -3.2141607 -1.9871622 -1.9870744 -1.9841686 -1.9837582 -1.9828399 -1.9827771 -1.9817700 -1.9814966 -1.9781908 -1.9779854 -1.9779640 -1.9776611 -1.9771491 -1.9768919 -1.9768531 -1.9765020 -1.9749152 -1.9743540 -1.9731891 -1.9728096 -0.4109652 -0.2284546 -0.1551550 -0.1213542 0.1898298 0.2541698 0.3324656 0.3836607 0.3958174 0.4372723 0.4853129 0.5315279 0.5410180 0.5422224 0.5811260 0.5922900 0.6050697 0.6054451 0.6922526 0.7507891 0.8361448 0.9088433 0.9713784 0.9935335 0.9957053 0.9991537 1.1248205 1.2473177 1.4149034 1.4186019 1.4663883 1.4754950 1.4789245 1.5360512 1.5888442 1.5923721 1.5947889 1.6603629 1.6696839 1.6706462 1.6918362 1.7076165 1.7215658 1.7549359 1.9603537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13051 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252092 -5.7252000 -3.2453296 -3.2453246 -3.2396484 -3.2396321 -3.2141805 -3.2141602 -1.9871586 -1.9870709 -1.9841701 -1.9837599 -1.9828352 -1.9827724 -1.9817712 -1.9814981 -1.9781921 -1.9779868 -1.9779655 -1.9776629 -1.9771488 -1.9768904 -1.9768530 -1.9765008 -1.9749148 -1.9743539 -1.9731887 -1.9728096 -0.4107903 -0.2283101 -0.1550079 -0.1212190 0.1900219 0.2543215 0.3324925 0.3838085 0.3958649 0.4373394 0.4850369 0.5314757 0.5409583 0.5422051 0.5811143 0.5921581 0.6050150 0.6053611 0.6917690 0.7507505 0.8353609 0.9084190 0.9705067 0.9932455 0.9958585 0.9991156 1.1250575 1.2468965 1.4155883 1.4179374 1.4662680 1.4756463 1.4782870 1.5354554 1.5884061 1.5927213 1.5949020 1.6611156 1.6700743 1.6706260 1.6916605 1.7083886 1.7219188 1.7553894 1.9594440 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 836.450 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13106 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252088 -5.7251996 -3.2453349 -3.2453300 -3.2396478 -3.2396315 -3.2141801 -3.2141597 -1.9871550 -1.9870673 -1.9841716 -1.9837616 -1.9828304 -1.9827676 -1.9817725 -1.9814995 -1.9781934 -1.9779883 -1.9779671 -1.9776646 -1.9771485 -1.9768888 -1.9768529 -1.9764995 -1.9749144 -1.9743538 -1.9731883 -1.9728096 -0.4106147 -0.2281650 -0.1548602 -0.1210833 0.1902147 0.2544738 0.3325193 0.3839567 0.3959125 0.4374067 0.4847581 0.5314228 0.5408979 0.5421878 0.5811026 0.5920261 0.6049599 0.6052767 0.6912873 0.7507125 0.8345773 0.9079909 0.9696352 0.9929619 0.9960120 0.9990767 1.1252953 1.2464726 1.4162530 1.4172735 1.4661440 1.4758157 1.4776511 1.5348472 1.5879681 1.5930792 1.5950158 1.6618627 1.6695063 1.6715677 1.6914842 1.7091684 1.7222836 1.7558475 1.9585355 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 836.450 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13161 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252084 -5.7251992 -3.2453403 -3.2453354 -3.2396472 -3.2396309 -3.2141796 -3.2141592 -1.9871513 -1.9870638 -1.9841730 -1.9837633 -1.9828257 -1.9827629 -1.9817737 -1.9815009 -1.9781946 -1.9779897 -1.9779686 -1.9776663 -1.9771481 -1.9768873 -1.9768529 -1.9764983 -1.9749139 -1.9743537 -1.9731879 -1.9728096 -0.4104384 -0.2280195 -0.1547119 -0.1209470 0.1904082 0.2546266 0.3325461 0.3841054 0.3959602 0.4374743 0.4844768 0.5313692 0.5408368 0.5421705 0.5810908 0.5918938 0.6049045 0.6051921 0.6908076 0.7506751 0.8337939 0.9075588 0.9687639 0.9926828 0.9961658 0.9990371 1.1255340 1.2460459 1.4166103 1.4168970 1.4660162 1.4760038 1.4770171 1.5342272 1.5875304 1.5934451 1.5951301 1.6626041 1.6689421 1.6725090 1.6913073 1.7099558 1.7226603 1.7563101 1.9576282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13216 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252080 -5.7251988 -3.2453458 -3.2453408 -3.2396466 -3.2396303 -3.2141791 -3.2141588 -1.9871477 -1.9870602 -1.9841745 -1.9837650 -1.9828209 -1.9827581 -1.9817749 -1.9815023 -1.9781959 -1.9779912 -1.9779702 -1.9776681 -1.9771478 -1.9768857 -1.9768528 -1.9764970 -1.9749135 -1.9743536 -1.9731875 -1.9728096 -0.4102613 -0.2278733 -0.1545630 -0.1208102 0.1906026 0.2547801 0.3325729 0.3842545 0.3960081 0.4375420 0.4841927 0.5313148 0.5407750 0.5421532 0.5810789 0.5917614 0.6048488 0.6051071 0.6903299 0.7506383 0.8330107 0.9071230 0.9678928 0.9924080 0.9963199 0.9989968 1.1257736 1.2456165 1.4159477 1.4175195 1.4658847 1.4762113 1.4763849 1.5335960 1.5870930 1.5938183 1.5952450 1.6633397 1.6683817 1.6734495 1.6911296 1.7107506 1.7230488 1.7567775 1.9567220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13271 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252075 -5.7251984 -3.2453512 -3.2453463 -3.2396461 -3.2396297 -3.2141786 -3.2141583 -1.9871440 -1.9870566 -1.9841760 -1.9837668 -1.9828161 -1.9827533 -1.9817761 -1.9815038 -1.9781971 -1.9779926 -1.9779717 -1.9776698 -1.9771475 -1.9768842 -1.9768527 -1.9764957 -1.9749131 -1.9743535 -1.9731871 -1.9728095 -0.4100836 -0.2277266 -0.1544135 -0.1206729 0.1907977 0.2549341 0.3325997 0.3844041 0.3960560 0.4376100 0.4839060 0.5312597 0.5407126 0.5421359 0.5810669 0.5916288 0.6047927 0.6050218 0.6898542 0.7506021 0.8322278 0.9066834 0.9670219 0.9921377 0.9964743 0.9989558 1.1260140 1.2451842 1.4152858 1.4181199 1.4657495 1.4757547 1.4764388 1.5329543 1.5866563 1.5941985 1.5953605 1.6640691 1.6678253 1.6743892 1.6909513 1.7115530 1.7234492 1.7572498 1.9558172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 836.450 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13326 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252071 -5.7251980 -3.2453566 -3.2453517 -3.2396455 -3.2396292 -3.2141781 -3.2141578 -1.9871403 -1.9870530 -1.9841775 -1.9837685 -1.9828113 -1.9827485 -1.9817773 -1.9815052 -1.9781984 -1.9779941 -1.9779733 -1.9776716 -1.9771472 -1.9768826 -1.9768526 -1.9764944 -1.9749127 -1.9743534 -1.9731867 -1.9728095 -0.4099051 -0.2275794 -0.1542634 -0.1205350 0.1909936 0.2550888 0.3326265 0.3845541 0.3961041 0.4376783 0.4836165 0.5312039 0.5406495 0.5421185 0.5810548 0.5914959 0.6047364 0.6049361 0.6893807 0.7505665 0.8314452 0.9062401 0.9661513 0.9918718 0.9966289 0.9989140 1.1262553 1.2447492 1.4146244 1.4186976 1.4656104 1.4751266 1.4766869 1.5323027 1.5862202 1.5945850 1.5954767 1.6647922 1.6672728 1.6753277 1.6907722 1.7123626 1.7238616 1.7577271 1.9549135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 836.450 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13381 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252067 -5.7251975 -3.2453621 -3.2453572 -3.2396449 -3.2396286 -3.2141776 -3.2141573 -1.9871366 -1.9870494 -1.9841790 -1.9837702 -1.9828065 -1.9827436 -1.9817786 -1.9815066 -1.9781997 -1.9779955 -1.9779749 -1.9776733 -1.9771468 -1.9768811 -1.9768526 -1.9764931 -1.9749122 -1.9743533 -1.9731863 -1.9728095 -0.4097259 -0.2274316 -0.1541127 -0.1203966 0.1911903 0.2552440 0.3326533 0.3847046 0.3961522 0.4377467 0.4833244 0.5311473 0.5405856 0.5421012 0.5810427 0.5913629 0.6046798 0.6048502 0.6889093 0.7505314 0.8306628 0.9057931 0.9652809 0.9916101 0.9967838 0.9988714 1.1264975 1.2443114 1.4139637 1.4192519 1.4654675 1.4745005 1.4769561 1.5316418 1.5857851 1.5949774 1.5955936 1.6655087 1.6667243 1.6762650 1.6905925 1.7131796 1.7242859 1.7582095 1.9540111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13436 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252062 -5.7251971 -3.2453676 -3.2453626 -3.2396443 -3.2396280 -3.2141771 -3.2141568 -1.9871329 -1.9870458 -1.9841805 -1.9837720 -1.9828016 -1.9827388 -1.9817798 -1.9815081 -1.9782010 -1.9779970 -1.9779764 -1.9776751 -1.9771465 -1.9768795 -1.9768525 -1.9764919 -1.9749118 -1.9743532 -1.9731859 -1.9728095 -0.4095460 -0.2272832 -0.1539614 -0.1202577 0.1913877 0.2553998 0.3326800 0.3848555 0.3962005 0.4378154 0.4830295 0.5310899 0.5405211 0.5420839 0.5810305 0.5912297 0.6046228 0.6047639 0.6884400 0.7504969 0.8298808 0.9053425 0.9644108 0.9913528 0.9969390 0.9988281 1.1267405 1.2438709 1.4133036 1.4197823 1.4653207 1.4738766 1.4772470 1.5309719 1.5853509 1.5953752 1.5957111 1.6661798 1.6662187 1.6772009 1.6904120 1.7140037 1.7247222 1.7586972 1.9531100 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13491 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252058 -5.7251967 -3.2453731 -3.2453670 -3.2396436 -3.2396274 -3.2141766 -3.2141562 -1.9871264 -1.9870421 -1.9841820 -1.9837585 -1.9827782 -1.9827339 -1.9817810 -1.9815041 -1.9781942 -1.9779985 -1.9779780 -1.9776752 -1.9771460 -1.9768777 -1.9768524 -1.9764906 -1.9749113 -1.9743521 -1.9731850 -1.9728095 -0.4093653 -0.2271343 -0.1538096 -0.1201181 0.1915865 0.2555562 0.3327067 0.3850068 0.3962503 0.4378843 0.4827377 0.5310318 0.5404562 0.5420666 0.5810183 0.5911031 0.6045671 0.6046772 0.6879745 0.7504629 0.8290992 0.9048883 0.9635409 0.9910999 0.9970944 0.9987841 1.1269861 1.2434276 1.4126440 1.4202884 1.4651701 1.4732549 1.4775643 1.5302959 1.5849180 1.5957808 1.5958293 1.6656399 1.6669218 1.6781351 1.6902311 1.7148352 1.7251704 1.7591902 1.9522103 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13546 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252054 -5.7251962 -3.2453786 -3.2453726 -3.2396429 -3.2396268 -3.2141761 -3.2141558 -1.9871227 -1.9870385 -1.9841834 -1.9837603 -1.9827734 -1.9827291 -1.9817823 -1.9815056 -1.9781955 -1.9779999 -1.9779796 -1.9776770 -1.9771456 -1.9768761 -1.9768523 -1.9764893 -1.9749109 -1.9743520 -1.9731846 -1.9728095 -0.4091840 -0.2269849 -0.1536571 -0.1199781 0.1917855 0.2557132 0.3327334 0.3851586 0.3962987 0.4379534 0.4824373 0.5309728 0.5403902 0.5420493 0.5810059 0.5909696 0.6045096 0.6045903 0.6875097 0.7504294 0.8283179 0.9044306 0.9626714 0.9908510 0.9972501 0.9987393 1.1272308 1.2429816 1.4119850 1.4207695 1.4650155 1.4726356 1.4779000 1.5296099 1.5844863 1.5959482 1.5961880 1.6651034 1.6676180 1.6790674 1.6900491 1.7156736 1.7256307 1.7596888 1.9513117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13601 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252049 -5.7251958 -3.2453842 -3.2453781 -3.2396423 -3.2396262 -3.2141756 -3.2141553 -1.9871190 -1.9870348 -1.9841850 -1.9837622 -1.9827685 -1.9827242 -1.9817835 -1.9815070 -1.9781968 -1.9780014 -1.9779812 -1.9776787 -1.9771453 -1.9768745 -1.9768523 -1.9764880 -1.9749105 -1.9743519 -1.9731842 -1.9728095 -0.4090019 -0.2268349 -0.1535041 -0.1198375 0.1919852 0.2558708 0.3327601 0.3853108 0.3963473 0.4380227 0.4821342 0.5309131 0.5403235 0.5420320 0.5809935 0.5908359 0.6044518 0.6045030 0.6870472 0.7503964 0.8275370 0.9039694 0.9618022 0.9906064 0.9974060 0.9986938 1.1274765 1.2425328 1.4113265 1.4212253 1.4648571 1.4720186 1.4782585 1.5289165 1.5840560 1.5960677 1.5965993 1.6645710 1.6683070 1.6799978 1.6898665 1.7165189 1.7261029 1.7601930 1.9504145 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3417.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13656 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252045 -5.7251954 -3.2453897 -3.2453836 -3.2396417 -3.2396256 -3.2141751 -3.2141548 -1.9871152 -1.9870312 -1.9841865 -1.9837640 -1.9827637 -1.9827193 -1.9817848 -1.9815085 -1.9781982 -1.9780029 -1.9779828 -1.9776805 -1.9771450 -1.9768729 -1.9768522 -1.9764866 -1.9749100 -1.9743518 -1.9731838 -1.9728095 -0.4088191 -0.2266844 -0.1533504 -0.1196965 0.1921857 0.2560289 0.3327868 0.3854635 0.3963960 0.4380923 0.4818282 0.5308526 0.5402561 0.5420147 0.5809810 0.5907021 0.6043937 0.6044153 0.6865870 0.7503638 0.8267565 0.9035047 0.9609333 0.9903659 0.9975622 0.9986475 1.1277230 1.2420813 1.4106685 1.4216555 1.4646946 1.4714041 1.4786404 1.5282161 1.5836273 1.5961880 1.5970145 1.6640426 1.6689889 1.6809260 1.6896831 1.7173711 1.7265871 1.7607030 1.9495187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 105.441964864731 Maximum CPU time: 101.280000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10251.562 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13711 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252041 -5.7251949 -3.2453953 -3.2453892 -3.2396411 -3.2396250 -3.2141746 -3.2141543 -1.9871115 -1.9870275 -1.9841880 -1.9837658 -1.9827588 -1.9827143 -1.9817860 -1.9815100 -1.9781995 -1.9780043 -1.9779844 -1.9776823 -1.9771446 -1.9768713 -1.9768521 -1.9764853 -1.9749096 -1.9743517 -1.9731834 -1.9728094 -0.4086355 -0.2265334 -0.1531962 -0.1195549 0.1923869 0.2561877 0.3328134 0.3856166 0.3964447 0.4381621 0.4815195 0.5307913 0.5401879 0.5419974 0.5809685 0.5905681 0.6043274 0.6043353 0.6861292 0.7503318 0.8259764 0.9030367 0.9600647 0.9901295 0.9977185 0.9986004 1.1279703 1.2416271 1.4100110 1.4220599 1.4645282 1.4707920 1.4790457 1.5275092 1.5832002 1.5963090 1.5974330 1.6635183 1.6696634 1.6818518 1.6894990 1.7182302 1.7270832 1.7612189 1.9486242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13767 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252036 -5.7251945 -3.2454009 -3.2453948 -3.2396405 -3.2396244 -3.2141741 -3.2141538 -1.9871077 -1.9870238 -1.9841895 -1.9837676 -1.9827539 -1.9827094 -1.9817872 -1.9815115 -1.9782008 -1.9780058 -1.9779860 -1.9776841 -1.9771443 -1.9768697 -1.9768520 -1.9764840 -1.9749091 -1.9743516 -1.9731830 -1.9728094 -0.4084513 -0.2263818 -0.1530414 -0.1194127 0.1925889 0.2563470 0.3328400 0.3857701 0.3964936 0.4382321 0.4812080 0.5307292 0.5401189 0.5419801 0.5809558 0.5904340 0.6042391 0.6042767 0.6856737 0.7503002 0.8251968 0.9025653 0.9591966 0.9898972 0.9978751 0.9985526 1.1282185 1.2411701 1.4093540 1.4224380 1.4643578 1.4701826 1.4794748 1.5267960 1.5827749 1.5964307 1.5978547 1.6629981 1.6703306 1.6827750 1.6893142 1.7190960 1.7275912 1.7617408 1.9477310 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13822 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252032 -5.7251941 -3.2454065 -3.2454004 -3.2396399 -3.2396238 -3.2141736 -3.2141533 -1.9871039 -1.9870201 -1.9841910 -1.9837694 -1.9827489 -1.9827045 -1.9817885 -1.9815130 -1.9782021 -1.9780073 -1.9779875 -1.9776859 -1.9771440 -1.9768681 -1.9768520 -1.9764827 -1.9749087 -1.9743515 -1.9731825 -1.9728094 -0.4082663 -0.2262296 -0.1528860 -0.1192701 0.1927917 0.2565069 0.3328665 0.3859240 0.3965425 0.4383023 0.4808937 0.5306663 0.5400492 0.5419628 0.5809431 0.5902998 0.6041505 0.6042178 0.6852207 0.7502690 0.8244176 0.9020906 0.9583288 0.9896689 0.9980319 0.9985040 1.1284676 1.2407105 1.4086975 1.4227899 1.4641834 1.4695758 1.4799277 1.5260769 1.5823515 1.5965531 1.5982792 1.6624820 1.6709902 1.6836955 1.6891286 1.7199685 1.7281111 1.7622690 1.9468393 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13877 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252027 -5.7251936 -3.2454121 -3.2454060 -3.2396393 -3.2396232 -3.2141730 -3.2141528 -1.9871001 -1.9870164 -1.9841925 -1.9837713 -1.9827440 -1.9826995 -1.9817897 -1.9815144 -1.9782034 -1.9780088 -1.9779892 -1.9776877 -1.9771436 -1.9768664 -1.9768519 -1.9764814 -1.9749082 -1.9743514 -1.9731821 -1.9728094 -0.4080806 -0.2260769 -0.1527300 -0.1191269 0.1929952 0.2566674 0.3328931 0.3860784 0.3965915 0.4383728 0.4805766 0.5306025 0.5399787 0.5419455 0.5809303 0.5901654 0.6040615 0.6041586 0.6847701 0.7502383 0.8236389 0.9016127 0.9574614 0.9894446 0.9981889 0.9984546 1.1287175 1.2402481 1.4080414 1.4231154 1.4640049 1.4689717 1.4804044 1.5253524 1.5819302 1.5966762 1.5987063 1.6619701 1.6716422 1.6846130 1.6889423 1.7208476 1.7286427 1.7628034 1.9459489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13932 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252023 -5.7251932 -3.2454177 -3.2454116 -3.2396387 -3.2396226 -3.2141725 -3.2141523 -1.9870963 -1.9870127 -1.9841940 -1.9837731 -1.9827391 -1.9826945 -1.9817910 -1.9815159 -1.9782048 -1.9780103 -1.9779908 -1.9776895 -1.9771433 -1.9768648 -1.9768518 -1.9764800 -1.9749078 -1.9743513 -1.9731817 -1.9728094 -0.4078942 -0.2259237 -0.1525734 -0.1189832 0.1931995 0.2568285 0.3329196 0.3862332 0.3966407 0.4384435 0.4802566 0.5305379 0.5399074 0.5419282 0.5809175 0.5900310 0.6039723 0.6040991 0.6843219 0.7502080 0.8228607 0.9011316 0.9565944 0.9892243 0.9983462 0.9984044 1.1289682 1.2397831 1.4073858 1.4234146 1.4638223 1.4683704 1.4809050 1.5246227 1.5815109 1.5968001 1.5991356 1.6614623 1.6722866 1.6855275 1.6887553 1.7217332 1.7291861 1.7633444 1.9450600 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13987 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252019 -5.7251928 -3.2454234 -3.2454173 -3.2396381 -3.2396220 -3.2141720 -3.2141518 -1.9870925 -1.9870089 -1.9841956 -1.9837749 -1.9827341 -1.9826895 -1.9817923 -1.9815174 -1.9782061 -1.9780118 -1.9779924 -1.9776913 -1.9771429 -1.9768632 -1.9768517 -1.9764787 -1.9749073 -1.9743512 -1.9731813 -1.9728094 -0.4077071 -0.2257699 -0.1524162 -0.1188389 0.1934046 0.2569902 0.3329460 0.3863884 0.3966899 0.4385143 0.4799339 0.5304724 0.5398353 0.5419109 0.5809045 0.5898965 0.6038826 0.6040394 0.6838763 0.7501781 0.8220830 0.9006474 0.9557278 0.9890079 0.9983534 0.9985036 1.1292198 1.2393153 1.4067306 1.4236874 1.4636357 1.4677719 1.4814294 1.5238881 1.5810939 1.5969247 1.5995669 1.6609587 1.6729233 1.6864386 1.6885675 1.7226253 1.7297412 1.7638919 1.9441726 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2733.750 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14042 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252014 -5.7251923 -3.2454290 -3.2454229 -3.2396374 -3.2396214 -3.2141715 -3.2141513 -1.9870887 -1.9870052 -1.9841971 -1.9837768 -1.9827291 -1.9826845 -1.9817935 -1.9815189 -1.9782074 -1.9780133 -1.9779940 -1.9776931 -1.9771426 -1.9768615 -1.9768517 -1.9764773 -1.9749069 -1.9743511 -1.9731809 -1.9728093 -0.4075193 -0.2256156 -0.1522584 -0.1186941 0.1936104 0.2571524 0.3329724 0.3865440 0.3967392 0.4385854 0.4796082 0.5304061 0.5397624 0.5418936 0.5808915 0.5897618 0.6037927 0.6039795 0.6834331 0.7501486 0.8213059 0.9001602 0.9548616 0.9887953 0.9983017 0.9986612 1.1294723 1.2388449 1.4060757 1.4239339 1.4634449 1.4671762 1.4819774 1.5231489 1.5806792 1.5970501 1.6000000 1.6604592 1.6735523 1.6873463 1.6883790 1.7235238 1.7303078 1.7644462 1.9432865 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2733.750 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14097 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252010 -5.7251919 -3.2454347 -3.2454286 -3.2396368 -3.2396208 -3.2141710 -3.2141508 -1.9870848 -1.9870014 -1.9841986 -1.9837786 -1.9827241 -1.9826795 -1.9817948 -1.9815204 -1.9782088 -1.9780148 -1.9779956 -1.9776949 -1.9771423 -1.9768599 -1.9768516 -1.9764760 -1.9749064 -1.9743510 -1.9731804 -1.9728093 -0.4073307 -0.2254608 -0.1521001 -0.1185488 0.1938170 0.2573152 0.3329988 0.3867000 0.3967886 0.4386568 0.4792797 0.5303390 0.5396887 0.5418763 0.5808784 0.5896271 0.6037024 0.6039192 0.6829926 0.7501195 0.8205293 0.8996699 0.9539959 0.9885866 0.9982492 0.9988190 1.1297256 1.2383718 1.4054213 1.4241544 1.4632500 1.4665835 1.4825489 1.5224054 1.5802669 1.5971762 1.6004347 1.6599639 1.6741736 1.6881898 1.6882503 1.7244286 1.7308860 1.7650074 1.9424020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14152 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252005 -5.7251914 -3.2454404 -3.2454343 -3.2396362 -3.2396202 -3.2141705 -3.2141503 -1.9870810 -1.9869977 -1.9842002 -1.9837805 -1.9827191 -1.9826745 -1.9817960 -1.9815219 -1.9782101 -1.9780163 -1.9779972 -1.9776968 -1.9771419 -1.9768582 -1.9768515 -1.9764746 -1.9749059 -1.9743509 -1.9731800 -1.9728093 -0.4071414 -0.2253054 -0.1519412 -0.1184030 0.1940243 0.2574786 0.3330252 0.3868564 0.3968381 0.4387283 0.4789484 0.5302710 0.5396142 0.5418591 0.5808653 0.5894923 0.6036118 0.6038588 0.6825546 0.7500908 0.8197533 0.8991766 0.9531307 0.9883816 0.9981959 0.9989769 1.1299797 1.2378961 1.4047672 1.4243491 1.4630510 1.4659938 1.4831435 1.5216579 1.5798571 1.5973030 1.6008708 1.6594729 1.6747871 1.6879999 1.6891506 1.7253396 1.7314755 1.7655755 1.9415189 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10251.562 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2733.750 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14207 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252001 -5.7251910 -3.2454461 -3.2454400 -3.2396356 -3.2396196 -3.2141699 -3.2141498 -1.9870771 -1.9869939 -1.9842017 -1.9837823 -1.9827141 -1.9826694 -1.9817973 -1.9815234 -1.9782114 -1.9780178 -1.9779988 -1.9776986 -1.9771416 -1.9768566 -1.9768514 -1.9764733 -1.9749055 -1.9743508 -1.9731796 -1.9728093 -0.4069515 -0.2251495 -0.1517816 -0.1182566 0.1942324 0.2576426 0.3330515 0.3870132 0.3968877 0.4388000 0.4786142 0.5302021 0.5395388 0.5418418 0.5808521 0.5893574 0.6035208 0.6037981 0.6821192 0.7500624 0.8189779 0.8986804 0.9522659 0.9881804 0.9981417 0.9991351 1.1302347 1.2374177 1.4041135 1.4245183 1.4628478 1.4654071 1.4837609 1.5209065 1.5794499 1.5974306 1.6013081 1.6589860 1.6753929 1.6878093 1.6900468 1.7262568 1.7320762 1.7661509 1.9406373 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7688.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14262 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251996 -5.7251906 -3.2454519 -3.2454457 -3.2396349 -3.2396189 -3.2141694 -3.2141493 -1.9870733 -1.9869901 -1.9842033 -1.9837842 -1.9827091 -1.9826644 -1.9817986 -1.9815249 -1.9782128 -1.9780193 -1.9780005 -1.9777004 -1.9771412 -1.9768549 -1.9768514 -1.9764719 -1.9749050 -1.9743507 -1.9731792 -1.9728093 -0.4067607 -0.2249931 -0.1516215 -0.1181098 0.1944413 0.2578072 0.3330777 0.3871704 0.3969373 0.4388720 0.4782771 0.5301323 0.5394627 0.5418245 0.5808388 0.5892225 0.6034295 0.6037372 0.6816864 0.7500344 0.8182031 0.8981814 0.9514017 0.9879829 0.9980868 0.9992934 1.1304906 1.2369367 1.4034600 1.4246623 1.4626405 1.4648236 1.4844008 1.5201516 1.5790454 1.5975590 1.6017464 1.6585033 1.6759909 1.6876180 1.6909388 1.7271801 1.7326881 1.7667335 1.9397573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14317 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251992 -5.7251901 -3.2454576 -3.2454515 -3.2396343 -3.2396183 -3.2141689 -3.2141488 -1.9870694 -1.9869863 -1.9842048 -1.9837861 -1.9827040 -1.9826593 -1.9817998 -1.9815265 -1.9782141 -1.9780208 -1.9780021 -1.9777023 -1.9771409 -1.9768532 -1.9768513 -1.9764706 -1.9749046 -1.9743506 -1.9731787 -1.9728092 -0.4065693 -0.2248361 -0.1514608 -0.1179624 0.1946509 0.2579723 0.3331039 0.3873280 0.3969871 0.4389442 0.4779371 0.5300616 0.5393856 0.5418073 0.5808254 0.5890875 0.6033379 0.6036760 0.6812563 0.7500068 0.8174290 0.8976796 0.9505379 0.9877890 0.9980310 0.9994518 1.1307472 1.2364531 1.4028070 1.4247815 1.4624289 1.4642432 1.4850627 1.5193933 1.5786437 1.5976881 1.6021855 1.6580249 1.6765812 1.6874260 1.6918265 1.7281094 1.7333110 1.7673236 1.9388787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14372 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251987 -5.7251897 -3.2454634 -3.2454572 -3.2396337 -3.2396177 -3.2141684 -3.2141483 -1.9870655 -1.9869825 -1.9842064 -1.9837879 -1.9826989 -1.9826542 -1.9818011 -1.9815280 -1.9782155 -1.9780223 -1.9780037 -1.9777041 -1.9771405 -1.9768515 -1.9768512 -1.9764692 -1.9749041 -1.9743505 -1.9731783 -1.9728092 -0.4063772 -0.2246786 -0.1512996 -0.1178144 0.1948612 0.2581380 0.3331301 0.3874860 0.3970369 0.4390166 0.4775942 0.5299900 0.5393077 0.5417901 0.5808120 0.5889524 0.6032460 0.6036147 0.6808288 0.7499795 0.8166555 0.8971750 0.9496747 0.9875987 0.9979745 0.9996105 1.1310048 1.2359669 1.4021542 1.4248764 1.4622132 1.4636659 1.4857462 1.5186319 1.5782448 1.5978179 1.6026254 1.6575507 1.6771638 1.6872333 1.6927097 1.7290446 1.7339448 1.7679212 1.9380017 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14427 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251983 -5.7251892 -3.2454691 -3.2454630 -3.2396331 -3.2396171 -3.2141678 -3.2141477 -1.9870616 -1.9869787 -1.9842079 -1.9837898 -1.9826939 -1.9826491 -1.9818024 -1.9815295 -1.9782168 -1.9780238 -1.9780054 -1.9777059 -1.9771402 -1.9768511 -1.9768499 -1.9764678 -1.9749036 -1.9743504 -1.9731779 -1.9728092 -0.4061843 -0.2245206 -0.1511377 -0.1176660 0.1950724 0.2583042 0.3331562 0.3876444 0.3970868 0.4390892 0.4772484 0.5299175 0.5392290 0.5417728 0.5807984 0.5888173 0.6031537 0.6035531 0.6804040 0.7499526 0.8158827 0.8966678 0.9488120 0.9874120 0.9979171 0.9997692 1.1312631 1.2354780 1.4015016 1.4249473 1.4619932 1.4630920 1.4864507 1.5178676 1.5778489 1.5979485 1.6030658 1.6570807 1.6777388 1.6870399 1.6935882 1.7299858 1.7345893 1.7685265 1.9371263 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14482 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251978 -5.7251888 -3.2454749 -3.2454688 -3.2396324 -3.2396165 -3.2141673 -3.2141472 -1.9870577 -1.9869749 -1.9842095 -1.9837917 -1.9826888 -1.9826440 -1.9818037 -1.9815310 -1.9782182 -1.9780253 -1.9780070 -1.9777078 -1.9771398 -1.9768511 -1.9768482 -1.9764664 -1.9749031 -1.9743503 -1.9731775 -1.9728092 -0.4059907 -0.2243620 -0.1509753 -0.1175170 0.1952842 0.2584711 0.3331823 0.3878032 0.3971368 0.4391620 0.4768997 0.5298441 0.5391493 0.5417556 0.5807848 0.5886822 0.6030610 0.6034913 0.6799820 0.7499259 0.8151106 0.8961579 0.9479498 0.9872287 0.9978589 0.9999281 1.1315223 1.2349866 1.4008494 1.4249949 1.4617689 1.4625213 1.4871758 1.5171005 1.5774560 1.5980799 1.6035066 1.6566150 1.6783061 1.6868459 1.6944619 1.7309327 1.7352443 1.7691397 1.9362525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14537 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251973 -5.7251883 -3.2454807 -3.2454746 -3.2396318 -3.2396158 -3.2141668 -3.2141467 -1.9870538 -1.9869710 -1.9842110 -1.9837936 -1.9826836 -1.9826388 -1.9818049 -1.9815325 -1.9782195 -1.9780268 -1.9780087 -1.9777096 -1.9771395 -1.9768510 -1.9768465 -1.9764650 -1.9749027 -1.9743502 -1.9731770 -1.9728092 -0.4057964 -0.2242030 -0.1508122 -0.1173675 0.1954969 0.2586385 0.3332083 0.3879623 0.3971869 0.4392351 0.4765481 0.5297698 0.5390688 0.5417384 0.5807712 0.5885471 0.6029681 0.6034293 0.6795627 0.7498996 0.8143392 0.8956455 0.9470882 0.9870489 0.9977999 1.0000872 1.1317823 1.2344926 1.4001974 1.4250196 1.4615405 1.4619540 1.4879209 1.5163308 1.5770662 1.5982121 1.6039477 1.6561535 1.6788660 1.6866511 1.6953306 1.7318854 1.7359097 1.7697608 1.9353802 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3417.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14593 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251969 -5.7251879 -3.2454866 -3.2454804 -3.2396312 -3.2396152 -3.2141663 -3.2141462 -1.9870498 -1.9869672 -1.9842126 -1.9837955 -1.9826785 -1.9826337 -1.9818062 -1.9815341 -1.9782209 -1.9780284 -1.9780103 -1.9777115 -1.9771391 -1.9768509 -1.9768448 -1.9764637 -1.9749022 -1.9743501 -1.9731766 -1.9728091 -0.4056014 -0.2240433 -0.1506486 -0.1172175 0.1957102 0.2588065 0.3332342 0.3881219 0.3972370 0.4393083 0.4761936 0.5296945 0.5389874 0.5417212 0.5807574 0.5884119 0.6028747 0.6033672 0.6791461 0.7498737 0.8135685 0.8951305 0.9462271 0.9868726 0.9977400 1.0002463 1.1320432 1.2339960 1.3995456 1.4250220 1.4613077 1.4613901 1.4886853 1.5155587 1.5766795 1.5983450 1.6043890 1.6556962 1.6794184 1.6864558 1.6961941 1.7328437 1.7365853 1.7703900 1.9345095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14648 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251964 -5.7251874 -3.2454924 -3.2454863 -3.2396305 -3.2396146 -3.2141657 -3.2141457 -1.9870459 -1.9869633 -1.9842142 -1.9837974 -1.9826734 -1.9826285 -1.9818075 -1.9815356 -1.9782223 -1.9780299 -1.9780120 -1.9777133 -1.9771388 -1.9768508 -1.9768431 -1.9764623 -1.9749017 -1.9743500 -1.9731762 -1.9728091 -0.4054057 -0.2238832 -0.1504844 -0.1170669 0.1959244 0.2589750 0.3332602 0.3882818 0.3972872 0.4393817 0.4758361 0.5296183 0.5389050 0.5417040 0.5807436 0.5882768 0.6027811 0.6033048 0.6787323 0.7498480 0.8127986 0.8946131 0.9453667 0.9866996 0.9976793 1.0004056 1.1323049 1.2334969 1.3988940 1.4250027 1.4608297 1.4610707 1.4894686 1.5147844 1.5762961 1.5984787 1.6048304 1.6552432 1.6799635 1.6862597 1.6970523 1.7338076 1.7372709 1.7710274 1.9336405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14703 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251960 -5.7251870 -3.2454983 -3.2454921 -3.2396299 -3.2396140 -3.2141652 -3.2141452 -1.9870419 -1.9869595 -1.9842157 -1.9837993 -1.9826682 -1.9826233 -1.9818088 -1.9815371 -1.9782236 -1.9780314 -1.9780136 -1.9777152 -1.9771384 -1.9768507 -1.9768413 -1.9764609 -1.9749012 -1.9743499 -1.9731757 -1.9728091 -0.4052093 -0.2237225 -0.1503197 -0.1169158 0.1961393 0.2591442 0.3332860 0.3884421 0.3973375 0.4394554 0.4754757 0.5295411 0.5388218 0.5416868 0.5807297 0.5881416 0.6026871 0.6032423 0.6783213 0.7498226 0.8120295 0.8940933 0.9445068 0.9865299 0.9976177 1.0005651 1.1325674 1.2329953 1.3982426 1.4249621 1.4602727 1.4608295 1.4902701 1.5140080 1.5759160 1.5986131 1.6052718 1.6547945 1.6805013 1.6860631 1.6979050 1.7347771 1.7379663 1.7716732 1.9327731 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14758 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251955 -5.7251865 -3.2455041 -3.2454980 -3.2396292 -3.2396133 -3.2141647 -3.2141446 -1.9870380 -1.9869556 -1.9842173 -1.9838012 -1.9826631 -1.9826181 -1.9818101 -1.9815387 -1.9782250 -1.9780330 -1.9780153 -1.9777171 -1.9771380 -1.9768507 -1.9768396 -1.9764595 -1.9749008 -1.9743498 -1.9731753 -1.9728091 -0.4050121 -0.2235613 -0.1501543 -0.1167643 0.1963549 0.2593139 0.3333118 0.3886027 0.3973879 0.4395293 0.4751124 0.5294630 0.5387376 0.5416696 0.5807158 0.5880065 0.6025928 0.6031795 0.6779131 0.7497975 0.8112612 0.8935712 0.9436475 0.9863635 0.9975554 1.0007246 1.1328307 1.2324911 1.3975915 1.4249010 1.4597192 1.4605839 1.4910891 1.5132297 1.5755392 1.5987483 1.6057131 1.6543500 1.6810319 1.6858658 1.6987521 1.7357520 1.7386714 1.7723274 1.9319073 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14813 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251950 -5.7251861 -3.2455100 -3.2455039 -3.2396286 -3.2396127 -3.2141641 -3.2141441 -1.9870340 -1.9869517 -1.9842189 -1.9838031 -1.9826579 -1.9826129 -1.9818114 -1.9815402 -1.9782264 -1.9780345 -1.9780169 -1.9777189 -1.9771377 -1.9768506 -1.9768379 -1.9764580 -1.9749003 -1.9743497 -1.9731748 -1.9728090 -0.4048142 -0.2233996 -0.1499884 -0.1166122 0.1965713 0.2594841 0.3333375 0.3887637 0.3974383 0.4396034 0.4747461 0.5293839 0.5386525 0.5416525 0.5807018 0.5878713 0.6024981 0.6031167 0.6775077 0.7497727 0.8104936 0.8930468 0.9427889 0.9862003 0.9974921 1.0008842 1.1330949 1.2319845 1.3969404 1.4248199 1.4591693 1.4603340 1.4919251 1.5124495 1.5751659 1.5988843 1.6061542 1.6539098 1.6815555 1.6856679 1.6995934 1.7367322 1.7393858 1.7729902 1.9310432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10251.562 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14868 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251946 -5.7251856 -3.2455159 -3.2455098 -3.2396279 -3.2396121 -3.2141636 -3.2141436 -1.9870300 -1.9869478 -1.9842205 -1.9838050 -1.9826527 -1.9826077 -1.9818127 -1.9815417 -1.9782277 -1.9780360 -1.9780186 -1.9777208 -1.9771373 -1.9768505 -1.9768362 -1.9764566 -1.9748998 -1.9743495 -1.9731744 -1.9728090 -0.4046156 -0.2232374 -0.1498219 -0.1164595 0.1967885 0.2596549 0.3333632 0.3889251 0.3974889 0.4396777 0.4743769 0.5293038 0.5385664 0.5416353 0.5806877 0.5877362 0.6024031 0.6030536 0.6771052 0.7497481 0.8097270 0.8925201 0.9419309 0.9860402 0.9974280 1.0010439 1.1333599 1.2314753 1.3962896 1.4247194 1.4586230 1.4600799 1.4927774 1.5116678 1.5747961 1.5990210 1.6065950 1.6534739 1.6820721 1.6854695 1.7004288 1.7377178 1.7401095 1.7736616 1.9301808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14923 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251941 -5.7251852 -3.2455218 -3.2455157 -3.2396273 -3.2396114 -3.2141630 -3.2141431 -1.9870260 -1.9869439 -1.9842221 -1.9838069 -1.9826475 -1.9826025 -1.9818140 -1.9815433 -1.9782291 -1.9780376 -1.9780203 -1.9777227 -1.9771370 -1.9768504 -1.9768344 -1.9764552 -1.9748993 -1.9743494 -1.9731739 -1.9728090 -0.4044163 -0.2230746 -0.1496548 -0.1163064 0.1970064 0.2598263 0.3333888 0.3890868 0.3975395 0.4397521 0.4740047 0.5292227 0.5384794 0.5416182 0.5806735 0.5876012 0.6023078 0.6029904 0.6767055 0.7497239 0.8089611 0.8919913 0.9410736 0.9858833 0.9973630 1.0012038 1.1336257 1.2309637 1.3956388 1.4246000 1.4580804 1.4598214 1.4936455 1.5108844 1.5744298 1.5991585 1.6070355 1.6530422 1.6825818 1.6852704 1.7012582 1.7387086 1.7408422 1.7743419 1.9293201 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14978 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251937 -5.7251847 -3.2455277 -3.2455216 -3.2396266 -3.2396108 -3.2141625 -3.2141426 -1.9870220 -1.9869400 -1.9842237 -1.9838088 -1.9826422 -1.9825973 -1.9818153 -1.9815448 -1.9782305 -1.9780391 -1.9780220 -1.9777246 -1.9771366 -1.9768504 -1.9768327 -1.9764538 -1.9748988 -1.9743493 -1.9731735 -1.9728090 -0.4042163 -0.2229114 -0.1494871 -0.1161527 0.1972250 0.2599983 0.3334143 0.3892489 0.3975901 0.4398269 0.4736295 0.5291407 0.5383914 0.5416011 0.5806592 0.5874662 0.6022121 0.6029271 0.6763086 0.7496999 0.8081961 0.8914604 0.9402169 0.9857295 0.9972972 1.0013637 1.1338923 1.2304496 1.3949882 1.4244624 1.4575414 1.4595586 1.4945287 1.5100997 1.5740670 1.5992968 1.6074756 1.6526148 1.6830848 1.6850708 1.7020815 1.7397046 1.7415836 1.7750311 1.9284611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2733.750 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15033 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251932 -5.7251842 -3.2455337 -3.2455275 -3.2396260 -3.2396102 -3.2141620 -3.2141420 -1.9870180 -1.9869361 -1.9842252 -1.9838108 -1.9826370 -1.9825920 -1.9818166 -1.9815464 -1.9782319 -1.9780407 -1.9780236 -1.9777265 -1.9771362 -1.9768503 -1.9768309 -1.9764524 -1.9748983 -1.9743492 -1.9731731 -1.9728089 -0.4040156 -0.2227476 -0.1493188 -0.1159985 0.1974444 0.2601708 0.3334398 0.3894113 0.3976408 0.4399018 0.4732514 0.5290576 0.5383024 0.5415840 0.5806449 0.5873312 0.6021160 0.6028636 0.6759147 0.7496761 0.8074320 0.8909274 0.9393609 0.9855787 0.9972305 1.0015237 1.1341598 1.2299331 1.3943378 1.4243071 1.4570062 1.4592915 1.4954263 1.5093136 1.5737080 1.5994358 1.6079152 1.6521916 1.6835813 1.6848706 1.7028984 1.7407057 1.7423336 1.7757292 1.9276038 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15088 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251927 -5.7251838 -3.2455397 -3.2455335 -3.2396253 -3.2396095 -3.2141614 -3.2141415 -1.9870140 -1.9869321 -1.9842268 -1.9838127 -1.9826318 -1.9825867 -1.9818179 -1.9815479 -1.9782333 -1.9780422 -1.9780253 -1.9777284 -1.9771359 -1.9768502 -1.9768292 -1.9764509 -1.9748978 -1.9743491 -1.9731726 -1.9728089 -0.4038142 -0.2225832 -0.1491500 -0.1158438 0.1976645 0.2603438 0.3334652 0.3895741 0.3976916 0.4399769 0.4728703 0.5289735 0.5382125 0.5415669 0.5806305 0.5871963 0.6020197 0.6028000 0.6755236 0.7496526 0.8066689 0.8903924 0.9385055 0.9854309 0.9971629 1.0016837 1.1344280 1.2294141 1.3936874 1.4241346 1.4564747 1.4590201 1.4963379 1.5085264 1.5733526 1.5995756 1.6083543 1.6517727 1.6840712 1.6846699 1.7037089 1.7417118 1.7430918 1.7764365 1.9267482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15143 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251922 -5.7251834 -3.2455458 -3.2455416 -3.2396247 -3.2396089 -3.2141609 -3.2141410 -1.9870397 -1.9869319 -1.9842579 -1.9838149 -1.9826274 -1.9826186 -1.9818196 -1.9815622 -1.9782431 -1.9780516 -1.9780470 -1.9777312 -1.9771356 -1.9768541 -1.9768319 -1.9764497 -1.9748989 -1.9743490 -1.9731722 -1.9728107 -0.4036121 -0.2224184 -0.1489806 -0.1156887 0.1978854 0.2605175 0.3334903 0.3897372 0.3977421 0.4400520 0.4724760 0.5288884 0.5381179 0.5415497 0.5806160 0.5870509 0.6019212 0.6027339 0.6751301 0.7496294 0.8059066 0.8898555 0.9376501 0.9852831 0.9970944 1.0018438 1.1346971 1.2288918 1.3930355 1.4239436 1.4559433 1.4587442 1.4972530 1.5077348 1.5730008 1.5997152 1.6087910 1.6513579 1.6844684 1.6845549 1.7045115 1.7427212 1.7438581 1.7771522 1.9258887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15198 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251918 -5.7251829 -3.2455518 -3.2455476 -3.2396241 -3.2396083 -3.2141604 -3.2141405 -1.9870357 -1.9869280 -1.9842596 -1.9838168 -1.9826222 -1.9826134 -1.9818209 -1.9815638 -1.9782445 -1.9780531 -1.9780488 -1.9777331 -1.9771353 -1.9768540 -1.9768301 -1.9764483 -1.9748985 -1.9743489 -1.9731717 -1.9728107 -0.4034093 -0.2222531 -0.1488106 -0.1155330 0.1981070 0.2606917 0.3335156 0.3899006 0.3977931 0.4401275 0.4720891 0.5288022 0.5380260 0.5415326 0.5806015 0.5869161 0.6018241 0.6026700 0.6747448 0.7496064 0.8051452 0.8893167 0.9367961 0.9851411 0.9970250 1.0020040 1.1349670 1.2283680 1.3923853 1.4237385 1.4554195 1.4584642 1.4981907 1.5069455 1.5726529 1.5998565 1.6092289 1.6509475 1.6842667 1.6850323 1.7053088 1.7437371 1.7446323 1.7778779 1.9250366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15253 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251913 -5.7251825 -3.2455578 -3.2455536 -3.2396234 -3.2396076 -3.2141598 -3.2141400 -1.9870317 -1.9869240 -1.9842612 -1.9838188 -1.9826169 -1.9826081 -1.9818222 -1.9815654 -1.9782459 -1.9780547 -1.9780505 -1.9777350 -1.9771349 -1.9768539 -1.9768284 -1.9764468 -1.9748980 -1.9743488 -1.9731713 -1.9728107 -0.4032057 -0.2220872 -0.1486400 -0.1153767 0.1983294 0.2608664 0.3335408 0.3900644 0.3978440 0.4402033 0.4716991 0.5287151 0.5379330 0.5415156 0.5805869 0.5867814 0.6017267 0.6026060 0.6743625 0.7495836 0.8043849 0.8887761 0.9359429 0.9850019 0.9969547 1.0021643 1.1352377 1.2278418 1.3917352 1.4235179 1.4548994 1.4581799 1.4991406 1.5061553 1.5723089 1.5999986 1.6096660 1.6505414 1.6840645 1.6855038 1.7060994 1.7447579 1.7454141 1.7786130 1.9241863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15308 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251908 -5.7251820 -3.2455638 -3.2455596 -3.2396228 -3.2396070 -3.2141593 -3.2141394 -1.9870277 -1.9869200 -1.9842629 -1.9838207 -1.9826116 -1.9826029 -1.9818235 -1.9815670 -1.9782473 -1.9780563 -1.9780523 -1.9777369 -1.9771345 -1.9768539 -1.9768266 -1.9764454 -1.9748975 -1.9743487 -1.9731708 -1.9728107 -0.4030014 -0.2219208 -0.1484689 -0.1152199 0.1985525 0.2610417 0.3335659 0.3902285 0.3978951 0.4402792 0.4713062 0.5286268 0.5378390 0.5414986 0.5805722 0.5866467 0.6016290 0.6025419 0.6739830 0.7495610 0.8036255 0.8882337 0.9350905 0.9848655 0.9968836 1.0023245 1.1355093 1.2273133 1.3910851 1.4232822 1.4543833 1.4578913 1.5001022 1.5053644 1.5719688 1.6001415 1.6101025 1.6501395 1.6838618 1.6859693 1.7068832 1.7457835 1.7462032 1.7793574 1.9233378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15363 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251904 -5.7251816 -3.2455698 -3.2455657 -3.2396221 -3.2396064 -3.2141587 -3.2141389 -1.9870237 -1.9869161 -1.9842646 -1.9838227 -1.9826063 -1.9825976 -1.9818248 -1.9815686 -1.9782488 -1.9780579 -1.9780540 -1.9777388 -1.9771341 -1.9768538 -1.9768248 -1.9764439 -1.9748970 -1.9743486 -1.9731703 -1.9728106 -0.4027964 -0.2217540 -0.1482972 -0.1150627 0.1987764 0.2612176 0.3335909 0.3903930 0.3979462 0.4403553 0.4709103 0.5285376 0.5377440 0.5414816 0.5805575 0.5865122 0.6015308 0.6024778 0.6736065 0.7495387 0.8028672 0.8876896 0.9342387 0.9847318 0.9968115 1.0024849 1.1357816 1.2267824 1.3904351 1.4230321 1.4538710 1.4575983 1.5010749 1.5045727 1.5716325 1.6002851 1.6105383 1.6497418 1.6836587 1.6864290 1.7076601 1.7468137 1.7469995 1.7801114 1.9224911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3417.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15419 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251899 -5.7251810 -3.2455758 -3.2455705 -3.2396210 -3.2396057 -3.2141576 -3.2141380 -1.9870183 -1.9868984 -1.9842535 -1.9838022 -1.9826004 -1.9825915 -1.9818045 -1.9815350 -1.9782390 -1.9780556 -1.9780142 -1.9777367 -1.9771338 -1.9768536 -1.9768228 -1.9763964 -1.9748950 -1.9743448 -1.9731597 -1.9728038 -0.4025906 -0.2215863 -0.1481249 -0.1149049 0.1990010 0.2613943 0.3336159 0.3905583 0.3979974 0.4404332 0.4705123 0.5284482 0.5376498 0.5414665 0.5805460 0.5863859 0.6014453 0.6024142 0.6732330 0.7495176 0.8021099 0.8871438 0.9333880 0.9846022 0.9967388 1.0026481 1.1360547 1.2262492 1.3897851 1.4227695 1.4533635 1.4573015 1.5020632 1.5037823 1.5713003 1.6004295 1.6109736 1.6493485 1.6834554 1.6868851 1.7084299 1.7478032 1.7478486 1.7808753 1.9216470 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2733.750 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15474 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251894 -5.7251805 -3.2455819 -3.2455766 -3.2396204 -3.2396051 -3.2141571 -3.2141375 -1.9870143 -1.9868944 -1.9842552 -1.9838041 -1.9825950 -1.9825862 -1.9818058 -1.9815366 -1.9782404 -1.9780574 -1.9780159 -1.9777387 -1.9771334 -1.9768535 -1.9768210 -1.9763951 -1.9748945 -1.9743447 -1.9731593 -1.9728037 -0.4023842 -0.2214184 -0.1479520 -0.1147466 0.1992264 0.2615713 0.3336408 0.3907234 0.3980486 0.4405098 0.4701104 0.5283567 0.5375527 0.5414495 0.5805311 0.5862516 0.6013465 0.6023498 0.6728624 0.7494957 0.8013536 0.8865964 0.9325378 0.9844739 0.9966649 1.0028085 1.1363287 1.2257137 1.3891351 1.4224917 1.4528591 1.4570000 1.5029895 1.5030567 1.5709719 1.6005747 1.6114077 1.6489593 1.6832515 1.6873338 1.7091927 1.7486129 1.7488880 1.7816484 1.9208040 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15529 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251889 -5.7251801 -3.2455880 -3.2455826 -3.2396197 -3.2396044 -3.2141565 -3.2141369 -1.9870103 -1.9868904 -1.9842569 -1.9838061 -1.9825897 -1.9825809 -1.9818072 -1.9815383 -1.9782419 -1.9780592 -1.9780175 -1.9777406 -1.9771330 -1.9768534 -1.9768193 -1.9763937 -1.9748940 -1.9743446 -1.9731589 -1.9728037 -0.4021770 -0.2212500 -0.1477785 -0.1145878 0.1994525 0.2617488 0.3336655 0.3908888 0.3980999 0.4405865 0.4697056 0.5282642 0.5374544 0.5414325 0.5805162 0.5861174 0.6012473 0.6022854 0.6724947 0.7494740 0.8005983 0.8860475 0.9316884 0.9843482 0.9965901 1.0029689 1.1366035 1.2251759 1.3884852 1.4222007 1.4523588 1.4566943 1.5021963 1.5040598 1.5706476 1.6007206 1.6118410 1.6485744 1.6830472 1.6877771 1.7099483 1.7494291 1.7499319 1.7824311 1.9199628 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2733.750 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15584 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251884 -5.7251796 -3.2455940 -3.2455887 -3.2396190 -3.2396037 -3.2141560 -3.2141364 -1.9870062 -1.9868865 -1.9842586 -1.9838081 -1.9825843 -1.9825755 -1.9818085 -1.9815399 -1.9782433 -1.9780609 -1.9780192 -1.9777425 -1.9771326 -1.9768534 -1.9768175 -1.9763924 -1.9748935 -1.9743445 -1.9731584 -1.9728037 -0.4019692 -0.2210811 -0.1476045 -0.1144285 0.1996793 0.2619269 0.3336902 0.3910544 0.3981512 0.4406634 0.4692978 0.5281706 0.5373551 0.5414156 0.5805011 0.5859834 0.6011478 0.6022210 0.6721301 0.7494525 0.7998442 0.8854971 0.9308397 0.9842251 0.9965144 1.0031293 1.1368790 1.2246358 1.3878352 1.4218970 1.4518625 1.4563842 1.5014026 1.5050722 1.5703273 1.6008672 1.6122735 1.6481936 1.6828426 1.6882153 1.7106967 1.7502514 1.7509802 1.7832236 1.9191235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15639 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251880 -5.7251791 -3.2456001 -3.2455948 -3.2396184 -3.2396031 -3.2141554 -3.2141359 -1.9870022 -1.9868825 -1.9842603 -1.9838101 -1.9825789 -1.9825702 -1.9818098 -1.9815416 -1.9782448 -1.9780627 -1.9780208 -1.9777445 -1.9771323 -1.9768533 -1.9768157 -1.9763910 -1.9748930 -1.9743444 -1.9731580 -1.9728037 -0.4017606 -0.2209117 -0.1474299 -0.1142686 0.1999069 0.2621055 0.3337149 0.3912204 0.3982026 0.4407405 0.4688870 0.5280759 0.5372547 0.5413987 0.5804860 0.5858495 0.6010479 0.6021565 0.6717684 0.7494312 0.7990911 0.8849452 0.9299919 0.9841045 0.9964377 1.0032898 1.1371554 1.2240935 1.3871852 1.4215811 1.4513702 1.4560699 1.5006087 1.5060933 1.5700111 1.6010146 1.6127050 1.6478171 1.6826377 1.6886485 1.7114378 1.7510797 1.7520329 1.7840258 1.9182860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15694 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251875 -5.7251787 -3.2456063 -3.2456009 -3.2396177 -3.2396024 -3.2141549 -3.2141353 -1.9869981 -1.9868785 -1.9842620 -1.9838121 -1.9825735 -1.9825648 -1.9818111 -1.9815432 -1.9782462 -1.9780645 -1.9780224 -1.9777464 -1.9771319 -1.9768532 -1.9768139 -1.9763896 -1.9748925 -1.9743443 -1.9731575 -1.9728037 -0.4015514 -0.2207417 -0.1472548 -0.1141083 0.2001352 0.2622847 0.3337394 0.3913867 0.3982541 0.4408179 0.4684733 0.5279801 0.5371531 0.5413818 0.5804708 0.5857158 0.6009477 0.6020919 0.6714096 0.7494102 0.7983391 0.8843919 0.9291450 0.9839863 0.9963601 1.0034502 1.1374325 1.2235489 1.3865353 1.4212532 1.4508819 1.4557514 1.4998145 1.5071227 1.5696990 1.6011628 1.6131356 1.6474447 1.6824325 1.6890768 1.7121716 1.7519136 1.7530898 1.7848377 1.9174505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7688.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15749 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251870 -5.7251782 -3.2456124 -3.2456071 -3.2396170 -3.2396018 -3.2141543 -3.2141348 -1.9869941 -1.9868745 -1.9842638 -1.9838141 -1.9825681 -1.9825594 -1.9818125 -1.9815449 -1.9782477 -1.9780663 -1.9780241 -1.9777484 -1.9771315 -1.9768532 -1.9768121 -1.9763883 -1.9748920 -1.9743442 -1.9731571 -1.9728036 -0.4013414 -0.2205713 -0.1470790 -0.1139474 0.2003643 0.2624644 0.3337638 0.3915533 0.3983056 0.4408954 0.4680565 0.5278831 0.5370505 0.5413649 0.5804556 0.5855823 0.6008471 0.6020274 0.6710539 0.7493893 0.7975883 0.8838373 0.9282988 0.9838706 0.9962815 1.0036106 1.1377105 1.2230021 1.3858853 1.4209138 1.4503978 1.4554287 1.4990202 1.5081599 1.5693910 1.6013117 1.6135653 1.6470765 1.6822270 1.6895003 1.7128981 1.7527529 1.7541510 1.7856594 1.9166168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15804 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251865 -5.7251777 -3.2456185 -3.2456132 -3.2396164 -3.2396011 -3.2141538 -3.2141342 -1.9869900 -1.9868705 -1.9842655 -1.9838161 -1.9825627 -1.9825540 -1.9818138 -1.9815466 -1.9782492 -1.9780681 -1.9780257 -1.9777503 -1.9771311 -1.9768531 -1.9768102 -1.9763869 -1.9748915 -1.9743441 -1.9731566 -1.9728036 -0.4011307 -0.2204004 -0.1469027 -0.1137861 0.2005941 0.2626446 0.3337882 0.3917202 0.3983571 0.4409731 0.4676368 0.5277850 0.5369467 0.5413480 0.5804403 0.5854489 0.6007461 0.6019628 0.6707011 0.7493686 0.7968387 0.8832814 0.9274535 0.9837573 0.9962020 1.0037711 1.1379892 1.2224531 1.3852353 1.4205632 1.4499177 1.4551017 1.4982257 1.5092047 1.5690871 1.6014614 1.6139941 1.6467126 1.6820213 1.6899193 1.7136172 1.7535974 1.7552163 1.7864910 1.9157851 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15859 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251860 -5.7251772 -3.2456247 -3.2456194 -3.2396157 -3.2396005 -3.2141532 -3.2141337 -1.9869859 -1.9868665 -1.9842672 -1.9838181 -1.9825573 -1.9825486 -1.9818151 -1.9815482 -1.9782506 -1.9780698 -1.9780274 -1.9777523 -1.9771307 -1.9768530 -1.9768084 -1.9763855 -1.9748910 -1.9743440 -1.9731562 -1.9728036 -0.4009193 -0.2202289 -0.1467258 -0.1136242 0.2008246 0.2628254 0.3338124 0.3918874 0.3984087 0.4410510 0.4672142 0.5276858 0.5368418 0.5413311 0.5804249 0.5853157 0.6006448 0.6018982 0.6703513 0.7493480 0.7960902 0.8827242 0.9266090 0.9836463 0.9961216 1.0039315 1.1382688 1.2219019 1.3845853 1.4202018 1.4494418 1.4547706 1.4974313 1.5102565 1.5687873 1.6016118 1.6144219 1.6463528 1.6818154 1.6903338 1.7143288 1.7544469 1.7562857 1.7873323 1.9149553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15914 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251855 -5.7251768 -3.2456309 -3.2456256 -3.2396150 -3.2395998 -3.2141526 -3.2141331 -1.9869818 -1.9868624 -1.9842690 -1.9838202 -1.9825518 -1.9825432 -1.9818165 -1.9815499 -1.9782521 -1.9780716 -1.9780290 -1.9777542 -1.9771304 -1.9768530 -1.9768066 -1.9763841 -1.9748905 -1.9743439 -1.9731557 -1.9728036 -0.4007072 -0.2200570 -0.1465484 -0.1134618 0.2010559 0.2630068 0.3338366 0.3920549 0.3984604 0.4411291 0.4667886 0.5275855 0.5367357 0.5413143 0.5804094 0.5851827 0.6005432 0.6018336 0.6700045 0.7493277 0.7953429 0.8821659 0.9257654 0.9835376 0.9960401 1.0040919 1.1385491 1.2213486 1.3839352 1.4198299 1.4489699 1.4544352 1.4966368 1.5113151 1.5684917 1.6017630 1.6148487 1.6459971 1.6816093 1.6907440 1.7150330 1.7553011 1.7573592 1.7881834 1.9141275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15969 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251851 -5.7251763 -3.2456373 -3.2456318 -3.2396144 -3.2395994 -3.2141522 -3.2141326 -1.9869778 -1.9868587 -1.9842766 -1.9838368 -1.9825468 -1.9825407 -1.9818376 -1.9815845 -1.9782587 -1.9780787 -1.9780328 -1.9777687 -1.9771441 -1.9768647 -1.9768071 -1.9763886 -1.9748919 -1.9743598 -1.9731553 -1.9728036 -0.4004944 -0.2198845 -0.1463704 -0.1132989 0.2012879 0.2631885 0.3338573 0.3922225 0.3985121 0.4412068 0.4663596 0.5274833 0.5366285 0.5412939 0.5803927 0.5850500 0.6004408 0.6017688 0.6696604 0.7493074 0.7945967 0.8816064 0.9249197 0.9834311 0.9959562 1.0042520 1.1388303 1.2207931 1.3832840 1.4194478 1.4485018 1.4540937 1.4958424 1.5123800 1.5682001 1.6019149 1.6152740 1.6456455 1.6814028 1.6911500 1.7157285 1.7561595 1.7584365 1.7890439 1.9133014 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16024 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251847 -5.7251758 -3.2456435 -3.2456380 -3.2396137 -3.2395987 -3.2141516 -3.2141321 -1.9869737 -1.9868547 -1.9842784 -1.9838389 -1.9825414 -1.9825352 -1.9818390 -1.9815862 -1.9782601 -1.9780805 -1.9780345 -1.9777707 -1.9771437 -1.9768647 -1.9768053 -1.9763872 -1.9748914 -1.9743597 -1.9731548 -1.9728036 -0.4002809 -0.2197116 -0.1461918 -0.1131355 0.2015207 0.2633710 0.3338812 0.3923905 0.3985638 0.4412853 0.4659280 0.5273806 0.5365201 0.5412771 0.5803771 0.5849174 0.6003384 0.6017042 0.6693196 0.7492874 0.7938518 0.8810459 0.9240778 0.9833269 0.9958728 1.0044124 1.1391122 1.2202355 1.3826339 1.4190559 1.4480383 1.4537501 1.4950482 1.5134510 1.5679129 1.6020676 1.6156988 1.6452981 1.6811965 1.6915520 1.7164178 1.7570224 1.7595178 1.7899146 1.9124775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16079 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251842 -5.7251753 -3.2456497 -3.2456442 -3.2396130 -3.2395981 -3.2141510 -3.2141315 -1.9869696 -1.9868506 -1.9842801 -1.9838409 -1.9825359 -1.9825298 -1.9818404 -1.9815879 -1.9782616 -1.9780823 -1.9780361 -1.9777726 -1.9771434 -1.9768646 -1.9768034 -1.9763858 -1.9748909 -1.9743597 -1.9731544 -1.9728035 -0.4000667 -0.2195381 -0.1460126 -0.1129717 0.2017542 0.2635539 0.3339051 0.3925588 0.3986156 0.4413640 0.4654935 0.5272768 0.5364105 0.5412603 0.5803614 0.5847850 0.6002357 0.6016397 0.6689817 0.7492675 0.7931082 0.8804843 0.9232369 0.9832248 0.9957885 1.0045726 1.1393949 1.2196758 1.3819837 1.4186544 1.4475790 1.4534023 1.4942541 1.5145276 1.5676299 1.6022210 1.6161227 1.6449549 1.6809901 1.6919500 1.7170996 1.7578893 1.7606029 1.7907951 1.9116556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16134 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251837 -5.7251748 -3.2456560 -3.2456504 -3.2396124 -3.2395974 -3.2141505 -3.2141310 -1.9869654 -1.9868466 -1.9842819 -1.9838429 -1.9825304 -1.9825244 -1.9818417 -1.9815896 -1.9782631 -1.9780841 -1.9780378 -1.9777746 -1.9771430 -1.9768646 -1.9768016 -1.9763844 -1.9748904 -1.9743596 -1.9731539 -1.9728035 -0.3998517 -0.2193642 -0.1458329 -0.1128073 0.2019884 0.2637374 0.3339289 0.3927273 0.3986675 0.4414428 0.4650560 0.5271717 0.5362997 0.5412436 0.5803457 0.5846529 0.6001326 0.6015752 0.6686469 0.7492479 0.7923659 0.8799217 0.9223969 0.9831248 0.9957031 1.0047328 1.1396784 1.2191140 1.3813335 1.4182437 1.4471238 1.4530505 1.4934603 1.5156096 1.5673511 1.6023751 1.6165455 1.6446158 1.6807836 1.6923443 1.7177740 1.7587600 1.7616918 1.7916854 1.9108357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16189 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251832 -5.7251744 -3.2456622 -3.2456567 -3.2396117 -3.2395967 -3.2141499 -3.2141304 -1.9869613 -1.9868425 -1.9842836 -1.9838450 -1.9825249 -1.9825189 -1.9818431 -1.9815913 -1.9782646 -1.9780859 -1.9780395 -1.9777766 -1.9771427 -1.9768646 -1.9767997 -1.9763830 -1.9748899 -1.9743596 -1.9731535 -1.9728035 -0.3996361 -0.2191898 -0.1456526 -0.1126424 0.2022233 0.2639215 0.3339525 0.3928961 0.3987193 0.4415219 0.4646156 0.5270655 0.5361878 0.5412269 0.5803299 0.5845210 0.6000292 0.6015107 0.6683150 0.7492284 0.7916248 0.8793583 0.9215578 0.9830269 0.9956168 1.0048930 1.1399627 1.2185502 1.3806833 1.4178239 1.4466729 1.4526946 1.4926668 1.5166966 1.5670766 1.6025300 1.6169674 1.6442807 1.6805772 1.6927350 1.7184410 1.7596342 1.7627844 1.7925853 1.9100178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16244 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251827 -5.7251739 -3.2456685 -3.2456629 -3.2396110 -3.2395960 -3.2141493 -3.2141298 -1.9869571 -1.9868384 -1.9842854 -1.9838470 -1.9825194 -1.9825135 -1.9818445 -1.9815930 -1.9782660 -1.9780877 -1.9780411 -1.9777786 -1.9771423 -1.9768645 -1.9767979 -1.9763816 -1.9748893 -1.9743595 -1.9731530 -1.9728035 -0.3994197 -0.2190149 -0.1454717 -0.1124769 0.2024590 0.2641061 0.3339760 0.3930652 0.3987712 0.4416012 0.4641723 0.5269580 0.5360746 0.5412102 0.5803140 0.5843894 0.5999254 0.6014463 0.6679861 0.7492090 0.7908850 0.8787939 0.9207196 0.9829311 0.9955295 1.0050531 1.1402477 1.2179843 1.3800330 1.4173953 1.4462261 1.4523347 1.4918736 1.5177884 1.5668062 1.6026857 1.6173882 1.6439497 1.6803709 1.6931222 1.7191005 1.7605118 1.7638806 1.7934949 1.9092020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16300 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251822 -5.7251734 -3.2456747 -3.2456692 -3.2396103 -3.2395954 -3.2141488 -3.2141293 -1.9869530 -1.9868343 -1.9842871 -1.9838490 -1.9825139 -1.9825080 -1.9818458 -1.9815948 -1.9782675 -1.9780895 -1.9780428 -1.9777806 -1.9771420 -1.9768645 -1.9767960 -1.9763802 -1.9748888 -1.9743594 -1.9731525 -1.9728034 -0.3992027 -0.2188394 -0.1452903 -0.1123110 0.2026954 0.2642912 0.3339995 0.3932345 0.3988232 0.4416806 0.4637260 0.5268493 0.5359602 0.5411935 0.5802981 0.5842581 0.5998212 0.6013820 0.6676602 0.7491898 0.7901466 0.8782287 0.9198824 0.9828372 0.9954411 1.0052131 1.1405336 1.2174164 1.3793827 1.4169583 1.4457836 1.4519708 1.4910808 1.5188846 1.5665401 1.6028421 1.6178080 1.6436229 1.6801646 1.6935059 1.7197527 1.7613925 1.7649804 1.7944142 1.9083882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16355 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251817 -5.7251729 -3.2456810 -3.2456755 -3.2396096 -3.2395947 -3.2141482 -3.2141287 -1.9869488 -1.9868302 -1.9842889 -1.9838511 -1.9825083 -1.9825025 -1.9818472 -1.9815965 -1.9782690 -1.9780913 -1.9780445 -1.9777826 -1.9771416 -1.9768644 -1.9767941 -1.9763788 -1.9748883 -1.9743594 -1.9731521 -1.9728034 -0.3989849 -0.2186635 -0.1451083 -0.1121446 0.2029326 0.2644768 0.3340228 0.3934040 0.3988752 0.4417603 0.4632768 0.5267395 0.5358446 0.5411768 0.5802821 0.5841270 0.5997167 0.6013177 0.6673373 0.7491708 0.7894095 0.8776626 0.9190461 0.9827453 0.9953518 1.0053730 1.1408202 1.2168466 1.3787323 1.4165129 1.4453453 1.4516029 1.4902884 1.5199849 1.5662782 1.6029992 1.6182268 1.6433000 1.6799585 1.6938864 1.7203975 1.7622761 1.7660838 1.7953430 1.9075765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16410 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251812 -5.7251724 -3.2456873 -3.2456818 -3.2396089 -3.2395940 -3.2141476 -3.2141282 -1.9869446 -1.9868261 -1.9842906 -1.9838531 -1.9825028 -1.9824970 -1.9818486 -1.9815982 -1.9782705 -1.9780931 -1.9780462 -1.9777846 -1.9771413 -1.9768644 -1.9767923 -1.9763774 -1.9748878 -1.9743593 -1.9731516 -1.9728034 -0.3987664 -0.2184871 -0.1449257 -0.1119777 0.2031705 0.2646630 0.3340460 0.3935738 0.3989272 0.4418401 0.4628247 0.5266283 0.5357277 0.5411602 0.5802660 0.5839961 0.5996118 0.6012535 0.6670173 0.7491518 0.7886737 0.8770959 0.9182108 0.9826554 0.9952614 1.0055329 1.1411076 1.2162747 1.3780819 1.4160595 1.4449112 1.4512310 1.4894965 1.5210892 1.5660206 1.6031570 1.6186446 1.6429812 1.6797526 1.6942638 1.7210350 1.7631623 1.7671905 1.7962814 1.9067669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16465 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251807 -5.7251719 -3.2456936 -3.2456881 -3.2396083 -3.2395934 -3.2141470 -3.2141276 -1.9869404 -1.9868220 -1.9842924 -1.9838552 -1.9824972 -1.9824915 -1.9818500 -1.9815999 -1.9782720 -1.9780949 -1.9780479 -1.9777866 -1.9771409 -1.9768644 -1.9767904 -1.9763759 -1.9748873 -1.9743593 -1.9731511 -1.9728034 -0.3985473 -0.2183103 -0.1447426 -0.1118103 0.2034091 0.2648497 0.3340691 0.3937438 0.3989793 0.4419201 0.4623697 0.5265160 0.5356095 0.5411436 0.5802499 0.5838656 0.5995066 0.6011894 0.6667003 0.7491331 0.7879393 0.8765284 0.9173765 0.9825673 0.9951700 1.0056926 1.1413958 1.2157009 1.3774315 1.4155982 1.4444813 1.4508552 1.4887051 1.5221970 1.5657672 1.6033156 1.6190613 1.6426664 1.6795469 1.6946380 1.7216653 1.7640510 1.7683007 1.7972292 1.9059593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16520 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251802 -5.7251714 -3.2456999 -3.2456944 -3.2396076 -3.2395927 -3.2141465 -3.2141271 -1.9869362 -1.9868179 -1.9842941 -1.9838573 -1.9824916 -1.9824860 -1.9818513 -1.9816017 -1.9782735 -1.9780968 -1.9780495 -1.9777886 -1.9771406 -1.9768643 -1.9767885 -1.9763745 -1.9748868 -1.9743592 -1.9731507 -1.9728033 -0.3983274 -0.2181329 -0.1445589 -0.1116424 0.2036484 0.2650369 0.3340921 0.3939141 0.3990314 0.4420003 0.4619117 0.5264024 0.5354901 0.5411270 0.5802337 0.5837354 0.5994009 0.6011255 0.6663863 0.7491145 0.7872064 0.8759603 0.9165432 0.9824810 0.9950775 1.0058522 1.1416847 1.2151252 1.3767810 1.4151293 1.4440557 1.4504755 1.4879143 1.5233082 1.5655180 1.6034749 1.6194771 1.6423556 1.6793415 1.6950094 1.7222883 1.7649420 1.7694142 1.7981864 1.9051539 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16575 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251797 -5.7251710 -3.2457062 -3.2457007 -3.2396069 -3.2395920 -3.2141459 -3.2141265 -1.9869320 -1.9868137 -1.9842959 -1.9838593 -1.9824861 -1.9824805 -1.9818527 -1.9816034 -1.9782750 -1.9780986 -1.9780512 -1.9777906 -1.9771402 -1.9768643 -1.9767866 -1.9763731 -1.9748863 -1.9743591 -1.9731502 -1.9728033 -0.3981068 -0.2179550 -0.1443746 -0.1114740 0.2038885 0.2652247 0.3341150 0.3940845 0.3990835 0.4420807 0.4614509 0.5262875 0.5353694 0.5411104 0.5802174 0.5836055 0.5992950 0.6010616 0.6660752 0.7490960 0.7864748 0.8753916 0.9157109 0.9823966 0.9949840 1.0060118 1.1419745 1.2145475 1.3761305 1.4146529 1.4436343 1.4500919 1.4871241 1.5244225 1.5652730 1.6036350 1.6198918 1.6420488 1.6791365 1.6953780 1.7229042 1.7658349 1.7705310 1.7991530 1.9043506 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16630 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251792 -5.7251705 -3.2457126 -3.2457071 -3.2396062 -3.2395913 -3.2141453 -3.2141259 -1.9869278 -1.9868096 -1.9842977 -1.9838614 -1.9824805 -1.9824749 -1.9818541 -1.9816051 -1.9782765 -1.9781004 -1.9780529 -1.9777926 -1.9771399 -1.9768642 -1.9767847 -1.9763716 -1.9748857 -1.9743591 -1.9731497 -1.9728033 -0.3978855 -0.2177767 -0.1441898 -0.1113051 0.2041293 0.2654130 0.3341378 0.3942552 0.3991357 0.4421613 0.4609871 0.5261714 0.5352474 0.5410938 0.5802011 0.5834758 0.5991886 0.6009979 0.6657671 0.7490776 0.7857447 0.8748224 0.9148796 0.9823139 0.9948895 1.0061712 1.1422649 1.2139680 1.3754800 1.4141693 1.4432172 1.4497045 1.4863345 1.5255396 1.5650322 1.6037958 1.6203055 1.6417460 1.6789319 1.6957438 1.7235129 1.7667297 1.7716509 1.8001288 1.9035494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16685 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251787 -5.7251700 -3.2457189 -3.2457134 -3.2396055 -3.2395906 -3.2141447 -3.2141254 -1.9869236 -1.9868055 -1.9842995 -1.9838635 -1.9824748 -1.9824694 -1.9818555 -1.9816069 -1.9782780 -1.9781023 -1.9780546 -1.9777946 -1.9771395 -1.9768642 -1.9767828 -1.9763702 -1.9748852 -1.9743590 -1.9731493 -1.9728033 -0.3976635 -0.2175979 -0.1440044 -0.1111357 0.2043708 0.2656018 0.3341604 0.3944261 0.3991879 0.4422421 0.4605205 0.5260540 0.5351241 0.5410773 0.5801847 0.5833466 0.5990819 0.6009343 0.6654619 0.7490594 0.7850160 0.8742526 0.9140493 0.9822329 0.9947940 1.0063305 1.1425562 1.2133866 1.3748294 1.4136786 1.4428043 1.4493133 1.4855456 1.5266593 1.5647957 1.6039573 1.6207182 1.6414471 1.6787277 1.6961070 1.7241147 1.7676262 1.7727740 1.8011138 1.9027504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16740 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251782 -5.7251695 -3.2457253 -3.2457198 -3.2396048 -3.2395899 -3.2141442 -3.2141248 -1.9869194 -1.9868013 -1.9843012 -1.9838655 -1.9824692 -1.9824638 -1.9818569 -1.9816086 -1.9782795 -1.9781041 -1.9780563 -1.9777966 -1.9771392 -1.9768642 -1.9767809 -1.9763688 -1.9748847 -1.9743590 -1.9731488 -1.9728032 -0.3974408 -0.2174186 -0.1438185 -0.1109658 0.2046131 0.2657911 0.3341829 0.3945972 0.3992401 0.4423231 0.4600510 0.5259353 0.5349995 0.5410608 0.5801682 0.5832176 0.5989748 0.6008708 0.6651597 0.7490413 0.7842888 0.8736823 0.9132201 0.9821536 0.9946973 1.0064896 1.1428482 1.2128033 1.3741789 1.4131810 1.4423956 1.4489184 1.4847574 1.5277814 1.5645633 1.6041195 1.6211299 1.6411522 1.6785240 1.6964678 1.7247095 1.7685240 1.7739002 1.8021078 1.9019536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16795 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251777 -5.7251690 -3.2457317 -3.2457262 -3.2396041 -3.2395893 -3.2141436 -3.2141242 -1.9869151 -1.9867971 -1.9843030 -1.9838676 -1.9824636 -1.9824583 -1.9818582 -1.9816104 -1.9782810 -1.9781059 -1.9780580 -1.9777986 -1.9771388 -1.9768641 -1.9767790 -1.9763673 -1.9748842 -1.9743589 -1.9731483 -1.9728032 -0.3972174 -0.2172388 -0.1436320 -0.1107954 0.2048560 0.2659809 0.3342053 0.3947685 0.3992923 0.4424042 0.4595786 0.5258153 0.5348736 0.5410443 0.5801517 0.5830890 0.5988674 0.6008075 0.6648604 0.7490233 0.7835630 0.8731116 0.9123919 0.9820760 0.9945996 1.0066486 1.1431410 1.2122183 1.3735283 1.4126767 1.4419912 1.4485197 1.4839700 1.5289056 1.5643351 1.6042825 1.6215406 1.6408611 1.6783209 1.6968261 1.7252974 1.7694230 1.7750294 1.8031109 1.9011590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16850 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251772 -5.7251685 -3.2457381 -3.2457326 -3.2396034 -3.2395886 -3.2141430 -3.2141237 -1.9869109 -1.9867930 -1.9843048 -1.9838697 -1.9824579 -1.9824527 -1.9818596 -1.9816121 -1.9782825 -1.9781078 -1.9780597 -1.9778006 -1.9771385 -1.9768641 -1.9767771 -1.9763659 -1.9748836 -1.9743588 -1.9731479 -1.9728032 -0.3969933 -0.2170585 -0.1434449 -0.1106245 0.2050997 0.2661713 0.3342276 0.3949400 0.3993446 0.4424855 0.4591034 0.5256940 0.5347463 0.5410279 0.5801351 0.5829607 0.5987595 0.6007444 0.6645640 0.7490055 0.7828388 0.8725406 0.9115648 0.9819999 0.9945008 1.0068075 1.1434346 1.2116314 1.3728778 1.4121658 1.4415910 1.4481173 1.4831834 1.5300317 1.5641111 1.6044462 1.6219502 1.6405740 1.6781184 1.6971821 1.7258784 1.7703230 1.7761616 1.8041229 1.9003665 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16905 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251767 -5.7251680 -3.2457445 -3.2457390 -3.2396027 -3.2395879 -3.2141424 -3.2141231 -1.9869066 -1.9867888 -1.9843066 -1.9838718 -1.9824523 -1.9824471 -1.9818610 -1.9816139 -1.9782840 -1.9781096 -1.9780614 -1.9778027 -1.9771381 -1.9768640 -1.9767752 -1.9763644 -1.9748831 -1.9743588 -1.9731474 -1.9728031 -0.3967685 -0.2168778 -0.1432573 -0.1104531 0.2053441 0.2663622 0.3342497 0.3951117 0.3993969 0.4425670 0.4586253 0.5255714 0.5346177 0.5410114 0.5801184 0.5828328 0.5986513 0.6006814 0.6642705 0.7489878 0.7821161 0.8719691 0.9107387 0.9819255 0.9944010 1.0069662 1.1437289 1.2110428 1.3722272 1.4116485 1.4411951 1.4477113 1.4823975 1.5311595 1.5638912 1.6046106 1.6223589 1.6402907 1.6779167 1.6975358 1.7264528 1.7712239 1.7772967 1.8051437 1.8995763 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16960 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251762 -5.7251675 -3.2457509 -3.2457454 -3.2396020 -3.2395872 -3.2141418 -3.2141225 -1.9869024 -1.9867846 -1.9843084 -1.9838739 -1.9824466 -1.9824415 -1.9818624 -1.9816156 -1.9782855 -1.9781115 -1.9780631 -1.9778047 -1.9771377 -1.9768640 -1.9767732 -1.9763629 -1.9748826 -1.9743587 -1.9731469 -1.9728031 -0.3965430 -0.2166965 -0.1430691 -0.1102812 0.2055893 0.2665536 0.3342717 0.3952836 0.3994492 0.4426487 0.4581444 0.5254475 0.5344878 0.5409950 0.5801017 0.5827053 0.5985428 0.6006186 0.6639799 0.7489702 0.7813949 0.8713974 0.9099138 0.9818526 0.9943000 1.0071248 1.1440240 1.2104524 1.3715767 1.4111249 1.4408034 1.4473017 1.4816126 1.5322888 1.5636755 1.6047757 1.6227666 1.6400112 1.6777157 1.6978875 1.7270205 1.7721253 1.7784346 1.8061732 1.8987883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17015 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251757 -5.7251670 -3.2457573 -3.2457518 -3.2396013 -3.2395865 -3.2141412 -3.2141220 -1.9868981 -1.9867804 -1.9843101 -1.9838760 -1.9824409 -1.9824359 -1.9818638 -1.9816174 -1.9782870 -1.9781133 -1.9780648 -1.9778067 -1.9771374 -1.9768640 -1.9767713 -1.9763615 -1.9748821 -1.9743586 -1.9731464 -1.9728031 -0.3963168 -0.2165148 -0.1428803 -0.1101088 0.2058352 0.2667455 0.3342936 0.3954557 0.3995016 0.4427306 0.4576607 0.5253223 0.5343564 0.5409786 0.5800849 0.5825781 0.5984338 0.6005560 0.6636923 0.7489527 0.7806753 0.8708255 0.9090899 0.9817812 0.9941980 1.0072831 1.1443198 1.2098603 1.3709261 1.4105952 1.4404159 1.4468886 1.4808285 1.5334193 1.5634639 1.6049416 1.6231734 1.6397356 1.6775156 1.6982371 1.7275816 1.7730272 1.7795753 1.8072113 1.8980026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17070 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251752 -5.7251665 -3.2457638 -3.2457583 -3.2396006 -3.2395858 -3.2141406 -3.2141214 -1.9868938 -1.9867762 -1.9843119 -1.9838781 -1.9824353 -1.9824303 -1.9818652 -1.9816191 -1.9782885 -1.9781152 -1.9780665 -1.9778088 -1.9771370 -1.9768639 -1.9767694 -1.9763600 -1.9748815 -1.9743586 -1.9731459 -1.9728031 -0.3960898 -0.2163327 -0.1426910 -0.1099359 0.2060817 0.2669379 0.3343153 0.3956279 0.3995540 0.4428127 0.4571742 0.5251957 0.5342237 0.5409622 0.5800681 0.5824513 0.5983245 0.6004937 0.6634075 0.7489353 0.7799573 0.8702533 0.9082671 0.9817112 0.9940949 1.0074413 1.1446164 1.2092665 1.3702756 1.4100595 1.4400327 1.4464719 1.4800453 1.5345508 1.5632564 1.6051081 1.6235791 1.6394638 1.6773164 1.6985847 1.7281363 1.7739293 1.7807187 1.8082580 1.8972191 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17126 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251747 -5.7251660 -3.2457702 -3.2457648 -3.2395999 -3.2395851 -3.2141401 -3.2141208 -1.9868895 -1.9867720 -1.9843137 -1.9838802 -1.9824296 -1.9824247 -1.9818665 -1.9816209 -1.9782900 -1.9781170 -1.9780682 -1.9778108 -1.9771367 -1.9768639 -1.9767674 -1.9763585 -1.9748810 -1.9743585 -1.9731455 -1.9728030 -0.3958622 -0.2161500 -0.1425011 -0.1097626 0.2063290 0.2671309 0.3343369 0.3958003 0.3996063 0.4428949 0.4566848 0.5250677 0.5340896 0.5409459 0.5800512 0.5823250 0.5982148 0.6004315 0.6631256 0.7489181 0.7792409 0.8696809 0.9074455 0.9816427 0.9939906 1.0075993 1.1449138 1.2086710 1.3696252 1.4095180 1.4396536 1.4460517 1.4792631 1.5356831 1.5630530 1.6052754 1.6239839 1.6391958 1.6771183 1.6989304 1.7286846 1.7748315 1.7818648 1.8093131 1.8964379 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17181 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251742 -5.7251655 -3.2457767 -3.2457712 -3.2395992 -3.2395844 -3.2141395 -3.2141203 -1.9868852 -1.9867678 -1.9843155 -1.9838823 -1.9824238 -1.9824190 -1.9818679 -1.9816226 -1.9782915 -1.9781189 -1.9780699 -1.9778128 -1.9771363 -1.9768638 -1.9767655 -1.9763570 -1.9748805 -1.9743585 -1.9731450 -1.9728030 -0.3956339 -0.2159669 -0.1423107 -0.1095887 0.2065771 0.2673243 0.3343584 0.3959728 0.3996587 0.4429773 0.4561927 0.5249384 0.5339542 0.5409296 0.5800342 0.5821990 0.5981047 0.6003696 0.6628466 0.7489009 0.7785260 0.8691084 0.9066249 0.9815756 0.9938853 1.0077572 1.1452119 1.2080738 1.3689748 1.4089707 1.4392788 1.4456280 1.4784818 1.5368161 1.5628536 1.6054434 1.6243877 1.6389315 1.6769212 1.6992743 1.7292266 1.7757335 1.7830134 1.8103764 1.8956590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17236 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251737 -5.7251650 -3.2457832 -3.2457777 -3.2395985 -3.2395837 -3.2141389 -3.2141197 -1.9868809 -1.9867636 -1.9843173 -1.9838844 -1.9824181 -1.9824134 -1.9818693 -1.9816244 -1.9782930 -1.9781207 -1.9780716 -1.9778149 -1.9771359 -1.9768638 -1.9767635 -1.9763556 -1.9748799 -1.9743584 -1.9731445 -1.9728030 -0.3954049 -0.2157833 -0.1421197 -0.1094144 0.2068258 0.2675183 0.3343797 0.3961456 0.3997112 0.4430599 0.4556978 0.5248078 0.5338173 0.5409133 0.5800171 0.5820734 0.5979943 0.6003078 0.6625704 0.7488839 0.7778128 0.8685358 0.9058055 0.9815099 0.9937788 1.0079148 1.1455108 1.2074750 1.3683245 1.4084178 1.4389082 1.4452010 1.4777016 1.5379494 1.5626583 1.6056121 1.6247905 1.6386710 1.6767253 1.6996165 1.7297624 1.7766351 1.7841646 1.8114480 1.8948824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.926 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17291 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251732 -5.7251645 -3.2457897 -3.2457842 -3.2395977 -3.2395830 -3.2141383 -3.2141191 -1.9868766 -1.9867593 -1.9843191 -1.9838865 -1.9824124 -1.9824077 -1.9818707 -1.9816261 -1.9782946 -1.9781226 -1.9780734 -1.9778169 -1.9771356 -1.9768638 -1.9767615 -1.9763541 -1.9748794 -1.9743583 -1.9731440 -1.9728029 -0.3951752 -0.2155993 -0.1419281 -0.1092396 0.2070753 0.2677127 0.3344009 0.3963184 0.3997636 0.4431427 0.4552001 0.5246758 0.5336789 0.5408970 0.5800001 0.5819483 0.5978834 0.6002464 0.6622970 0.7488669 0.7771013 0.8679631 0.9049873 0.9814455 0.9936712 1.0080722 1.1458104 1.2068746 1.3676742 1.4078594 1.4385417 1.4447706 1.4769224 1.5390830 1.5624670 1.6057815 1.6251924 1.6384142 1.6765306 1.6999571 1.7302921 1.7775363 1.7853183 1.8125276 1.8941082 1.9998734 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17346 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251726 -5.7251640 -3.2457962 -3.2457907 -3.2395970 -3.2395823 -3.2141377 -3.2141185 -1.9868723 -1.9867551 -1.9843209 -1.9838886 -1.9824066 -1.9824021 -1.9818721 -1.9816279 -1.9782961 -1.9781245 -1.9780751 -1.9778190 -1.9771352 -1.9768637 -1.9767596 -1.9763526 -1.9748788 -1.9743583 -1.9731435 -1.9728029 -0.3949447 -0.2154148 -0.1417360 -0.1090642 0.2073255 0.2679077 0.3344220 0.3964914 0.3998161 0.4432257 0.4546997 0.5245423 0.5335392 0.5408807 0.5799829 0.5818236 0.5977722 0.6001852 0.6620265 0.7488501 0.7763914 0.8673904 0.9041702 0.9813824 0.9935625 1.0082294 1.1461107 1.2062726 1.3670240 1.4072957 1.4381795 1.4443369 1.4761442 1.5402165 1.5622798 1.6059517 1.6255933 1.6381611 1.6763374 1.7002960 1.7308159 1.7784367 1.7864744 1.8136152 1.8933363 1.9993655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17401 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251721 -5.7251635 -3.2458027 -3.2457972 -3.2395963 -3.2395816 -3.2141371 -3.2141180 -1.9868680 -1.9867509 -1.9843227 -1.9838907 -1.9824009 -1.9823964 -1.9818735 -1.9816297 -1.9782976 -1.9781263 -1.9780768 -1.9778210 -1.9771348 -1.9768637 -1.9767576 -1.9763511 -1.9748783 -1.9743582 -1.9731430 -1.9728029 -0.3947136 -0.2152298 -0.1415434 -0.1088884 0.2075764 0.2681031 0.3344429 0.3966646 0.3998685 0.4433088 0.4541965 0.5244075 0.5333980 0.5408645 0.5799657 0.5816993 0.5976606 0.6001242 0.6617588 0.7488333 0.7756832 0.8668177 0.9033543 0.9813205 0.9934526 1.0083864 1.1464118 1.2056690 1.3663740 1.4067267 1.4378214 1.4439000 1.4753671 1.5413498 1.5620965 1.6061225 1.6259933 1.6379116 1.6761456 1.7006335 1.7313337 1.7793362 1.7876328 1.8147106 1.8925668 1.9988572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17456 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251716 -5.7251630 -3.2458092 -3.2458038 -3.2395956 -3.2395809 -3.2141365 -3.2141174 -1.9868636 -1.9867466 -1.9843245 -1.9838928 -1.9823951 -1.9823907 -1.9818749 -1.9816314 -1.9782991 -1.9781282 -1.9780785 -1.9778231 -1.9771345 -1.9768637 -1.9767556 -1.9763496 -1.9748777 -1.9743581 -1.9731425 -1.9728028 -0.3944818 -0.2150444 -0.1413502 -0.1087121 0.2078280 0.2682991 0.3344637 0.3968378 0.3999210 0.4433921 0.4536906 0.5242713 0.5332554 0.5408483 0.5799484 0.5815755 0.5975486 0.6000635 0.6614939 0.7488167 0.7749767 0.8662451 0.9025395 0.9812599 0.9933415 1.0085431 1.1467137 1.2050639 1.3657240 1.4061525 1.4374675 1.4434598 1.4745912 1.5424827 1.5619171 1.6062940 1.6263924 1.6376658 1.6759553 1.7009694 1.7318458 1.7802347 1.7887936 1.8158138 1.8917996 1.9983486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.926 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17511 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251711 -5.7251625 -3.2458157 -3.2458103 -3.2395949 -3.2395802 -3.2141359 -3.2141168 -1.9868593 -1.9867424 -1.9843263 -1.9838949 -1.9823893 -1.9823850 -1.9818762 -1.9816332 -1.9783007 -1.9781301 -1.9780802 -1.9778251 -1.9771341 -1.9768636 -1.9767536 -1.9763481 -1.9748772 -1.9743581 -1.9731420 -1.9728028 -0.3942493 -0.2148585 -0.1411564 -0.1085354 0.2080803 0.2684956 0.3344843 0.3970112 0.3999735 0.4434756 0.4531820 0.5241337 0.5331113 0.5408321 0.5799311 0.5814521 0.5974362 0.6000031 0.6612318 0.7488001 0.7742719 0.8656725 0.9017260 0.9812005 0.9932293 1.0086996 1.1470163 1.2044573 1.3650742 1.4055733 1.4371177 1.4430165 1.4738164 1.5436149 1.5617416 1.6064663 1.6267906 1.6374236 1.6757667 1.7013040 1.7323522 1.7811319 1.7899566 1.8169246 1.8910348 1.9978398 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17566 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251706 -5.7251620 -3.2458223 -3.2458159 -3.2395942 -3.2395795 -3.2141353 -3.2141162 -1.9868549 -1.9867381 -1.9843282 -1.9838922 -1.9823836 -1.9823120 -1.9818775 -1.9816350 -1.9783022 -1.9781319 -1.9780773 -1.9778029 -1.9771337 -1.9768635 -1.9767514 -1.9763466 -1.9748767 -1.9743570 -1.9731415 -1.9728021 -0.3940161 -0.2146721 -0.1409618 -0.1083581 0.2083335 0.2686927 0.3345059 0.3971847 0.4000260 0.4435593 0.4526753 0.5239947 0.5329657 0.5408200 0.5799137 0.5813292 0.5973260 0.5999437 0.6609802 0.7487837 0.7735689 0.8651001 0.9009137 0.9811423 0.9931160 1.0088568 1.1473196 1.2038492 1.3644245 1.4049901 1.4367720 1.4425705 1.4730427 1.5447463 1.5615703 1.6066392 1.6271878 1.6371867 1.6755800 1.7016438 1.7328530 1.7820298 1.7911217 1.8180429 1.8902729 1.9973350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17621 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251701 -5.7251615 -3.2458288 -3.2458224 -3.2395935 -3.2395788 -3.2141347 -3.2141156 -1.9868506 -1.9867338 -1.9843300 -1.9838944 -1.9823778 -1.9823064 -1.9818789 -1.9816368 -1.9783037 -1.9781338 -1.9780790 -1.9778051 -1.9771333 -1.9768634 -1.9767494 -1.9763450 -1.9748761 -1.9743570 -1.9731411 -1.9728021 -0.3937821 -0.2144853 -0.1407670 -0.1081803 0.2085873 0.2688902 0.3345263 0.3973584 0.4000785 0.4436431 0.4521613 0.5238543 0.5328187 0.5408038 0.5798962 0.5812068 0.5972129 0.5998839 0.6607237 0.7487673 0.7728676 0.8645279 0.9001025 0.9810852 0.9930015 1.0090128 1.1476236 1.2032396 1.3637749 1.4044011 1.4364305 1.4421209 1.4722703 1.5458766 1.5614026 1.6068129 1.6275842 1.6369516 1.6753951 1.7019758 1.7333483 1.7829240 1.7922890 1.8191686 1.8895130 1.9968257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17676 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251696 -5.7251610 -3.2458354 -3.2458290 -3.2395927 -3.2395781 -3.2141341 -3.2141151 -1.9868462 -1.9867295 -1.9843318 -1.9838965 -1.9823720 -1.9823008 -1.9818803 -1.9816385 -1.9783052 -1.9781357 -1.9780808 -1.9778072 -1.9771330 -1.9768634 -1.9767474 -1.9763435 -1.9748756 -1.9743569 -1.9731406 -1.9728020 -0.3935475 -0.2142980 -0.1405715 -0.1080021 0.2088417 0.2690881 0.3345464 0.3975321 0.4001310 0.4437272 0.4516446 0.5237124 0.5326702 0.5407877 0.5798787 0.5810848 0.5970993 0.5998244 0.6604699 0.7487511 0.7721681 0.8639558 0.8992926 0.9810293 0.9928858 1.0091685 1.1479284 1.2026285 1.3631255 1.4038073 1.4360931 1.4416683 1.4714990 1.5470057 1.5612388 1.6069872 1.6279796 1.6367200 1.6752121 1.7023065 1.7338383 1.7838164 1.7934583 1.8203016 1.8887555 1.9963163 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2585.739 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17731 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251690 -5.7251605 -3.2458420 -3.2458356 -3.2395920 -3.2395773 -3.2141335 -3.2141145 -1.9868418 -1.9867252 -1.9843336 -1.9838987 -1.9823661 -1.9822952 -1.9818817 -1.9816403 -1.9783068 -1.9781376 -1.9780825 -1.9778094 -1.9771326 -1.9768634 -1.9767454 -1.9763420 -1.9748750 -1.9743569 -1.9731401 -1.9728020 -0.3933122 -0.2141102 -0.1403756 -0.1078234 0.2090969 0.2692865 0.3345664 0.3977059 0.4001835 0.4438114 0.4511253 0.5235691 0.5325201 0.5407715 0.5798611 0.5809634 0.5969854 0.5997652 0.6602188 0.7487349 0.7714704 0.8633840 0.8984839 0.9809744 0.9927689 1.0093239 1.1482340 1.2020160 1.3624764 1.4032089 1.4357598 1.4412128 1.4707290 1.5481333 1.5610787 1.6071623 1.6283742 1.6364920 1.6750313 1.7026361 1.7343229 1.7847069 1.7946297 1.8214417 1.8880006 1.9958068 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17786 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251685 -5.7251600 -3.2458486 -3.2458422 -3.2395913 -3.2395766 -3.2141329 -3.2141139 -1.9868375 -1.9867210 -1.9843354 -1.9839008 -1.9823603 -1.9822896 -1.9818830 -1.9816421 -1.9783083 -1.9781395 -1.9780842 -1.9778116 -1.9771322 -1.9768633 -1.9767434 -1.9763405 -1.9748745 -1.9743568 -1.9731396 -1.9728019 -0.3930762 -0.2139220 -0.1401790 -0.1076442 0.2093528 0.2694854 0.3345863 0.3978798 0.4002360 0.4438957 0.4506033 0.5234243 0.5323686 0.5407554 0.5798435 0.5808424 0.5968710 0.5997064 0.6599704 0.7487188 0.7707745 0.8628124 0.8976765 0.9809206 0.9926508 1.0094791 1.1485403 1.2014022 1.3618274 1.4026058 1.4354306 1.4407543 1.4699603 1.5492592 1.5609225 1.6073380 1.6287678 1.6362674 1.6748528 1.7029646 1.7348025 1.7855952 1.7958029 1.8225889 1.8872481 1.9952973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17841 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251680 -5.7251594 -3.2458552 -3.2458488 -3.2395906 -3.2395759 -3.2141323 -3.2141133 -1.9868331 -1.9867167 -1.9843372 -1.9839030 -1.9823545 -1.9822840 -1.9818844 -1.9816439 -1.9783099 -1.9781414 -1.9780860 -1.9778137 -1.9771318 -1.9768633 -1.9767414 -1.9763389 -1.9748739 -1.9743567 -1.9731391 -1.9728019 -0.3928395 -0.2137334 -0.1399820 -0.1074645 0.2096094 0.2696849 0.3346060 0.3980538 0.4002885 0.4439803 0.4500787 0.5232781 0.5322156 0.5407394 0.5798258 0.5807219 0.5967563 0.5996479 0.6597248 0.7487028 0.7700804 0.8622412 0.8968703 0.9808677 0.9925315 1.0096340 1.1488473 1.2007869 1.3611786 1.4019983 1.4351054 1.4402929 1.4691928 1.5503833 1.5607699 1.6075145 1.6291606 1.6360462 1.6746766 1.7032920 1.7352769 1.7864812 1.7969781 1.8237430 1.8864981 1.9947878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17896 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251675 -5.7251589 -3.2458618 -3.2458554 -3.2395899 -3.2395752 -3.2141317 -3.2141127 -1.9868287 -1.9867124 -1.9843391 -1.9839051 -1.9823486 -1.9822783 -1.9818858 -1.9816456 -1.9783114 -1.9781433 -1.9780877 -1.9778159 -1.9771315 -1.9768632 -1.9767394 -1.9763374 -1.9748733 -1.9743567 -1.9731386 -1.9728019 -0.3926021 -0.2135443 -0.1397843 -0.1072843 0.2098667 0.2698847 0.3346255 0.3982279 0.4003410 0.4440650 0.4495515 0.5231304 0.5320610 0.5407233 0.5798080 0.5806020 0.5966412 0.5995898 0.6594819 0.7486868 0.7693881 0.8616703 0.8960654 0.9808159 0.9924110 1.0097886 1.1491550 1.2001703 1.3605300 1.4013863 1.4347842 1.4398287 1.4684267 1.5515051 1.5606211 1.6076916 1.6295525 1.6358285 1.6745030 1.7036184 1.7357464 1.7873648 1.7981550 1.8249040 1.8857506 1.9942783 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17952 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251670 -5.7251584 -3.2458684 -3.2458621 -3.2395891 -3.2395745 -3.2141311 -3.2141121 -1.9868243 -1.9867080 -1.9843409 -1.9839073 -1.9823428 -1.9822727 -1.9818872 -1.9816474 -1.9783129 -1.9781451 -1.9780895 -1.9778181 -1.9771311 -1.9768632 -1.9767374 -1.9763359 -1.9748728 -1.9743566 -1.9731381 -1.9728018 -0.3923640 -0.2133547 -0.1395862 -0.1071037 0.2101247 0.2700851 0.3346449 0.3984020 0.4003935 0.4441499 0.4490217 0.5229812 0.5319049 0.5407073 0.5797902 0.5804825 0.5965257 0.5995320 0.6592416 0.7486710 0.7686977 0.8610997 0.8952618 0.9807651 0.9922893 1.0099428 1.1494635 1.1995524 1.3598817 1.4007700 1.4344671 1.4393617 1.4676619 1.5526247 1.5604759 1.6078695 1.6299436 1.6356141 1.6743320 1.7039438 1.7362111 1.7882457 1.7993337 1.8260716 1.8850057 1.9937689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18007 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251664 -5.7251579 -3.2458751 -3.2458687 -3.2395884 -3.2395738 -3.2141305 -3.2141115 -1.9868199 -1.9867037 -1.9843427 -1.9839095 -1.9823369 -1.9822671 -1.9818885 -1.9816492 -1.9783145 -1.9781470 -1.9780912 -1.9778202 -1.9771307 -1.9768632 -1.9767353 -1.9763343 -1.9748722 -1.9743566 -1.9731375 -1.9728018 -0.3921252 -0.2131647 -0.1393874 -0.1069226 0.2103834 0.2702860 0.3346641 0.3985762 0.4004460 0.4442349 0.4484893 0.5228306 0.5317472 0.5406913 0.5797723 0.5803636 0.5964097 0.5994745 0.6590040 0.7486552 0.7680092 0.8605296 0.8944595 0.9807152 0.9921663 1.0100968 1.1497726 1.1989331 1.3592337 1.4001495 1.4341541 1.4388920 1.4668984 1.5537417 1.5603344 1.6080480 1.6303338 1.6354031 1.6741638 1.7042684 1.7366710 1.7891238 1.8005141 1.8272458 1.8842633 1.9932596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18062 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251659 -5.7251574 -3.2458817 -3.2458754 -3.2395877 -3.2395731 -3.2141299 -3.2141109 -1.9868155 -1.9866994 -1.9843445 -1.9839116 -1.9823310 -1.9822614 -1.9818899 -1.9816510 -1.9783160 -1.9781489 -1.9780930 -1.9778224 -1.9771303 -1.9768631 -1.9767333 -1.9763328 -1.9748717 -1.9743565 -1.9731370 -1.9728018 -0.3918857 -0.2129743 -0.1391882 -0.1067410 0.2106428 0.2704873 0.3346832 0.3987505 0.4004986 0.4443202 0.4479544 0.5226784 0.5315880 0.5406753 0.5797544 0.5802452 0.5962934 0.5994175 0.6587690 0.7486395 0.7673226 0.8599598 0.8936584 0.9806662 0.9920421 1.0102504 1.1500826 1.1983126 1.3585860 1.3995248 1.4338450 1.4384196 1.4661363 1.5548559 1.5601965 1.6082272 1.6307232 1.6351954 1.6739987 1.7045921 1.7371262 1.7899988 1.8016961 1.8284265 1.8835235 1.9927504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18117 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251654 -5.7251569 -3.2458884 -3.2458820 -3.2395869 -3.2395724 -3.2141293 -3.2141104 -1.9868110 -1.9866951 -1.9843464 -1.9839138 -1.9823251 -1.9822558 -1.9818913 -1.9816528 -1.9783176 -1.9781508 -1.9780947 -1.9778246 -1.9771299 -1.9768631 -1.9767313 -1.9763312 -1.9748711 -1.9743565 -1.9731365 -1.9728017 -0.3916455 -0.2127834 -0.1389883 -0.1065589 0.2109029 0.2706891 0.3347020 0.3989248 0.4005511 0.4444056 0.4474170 0.5225248 0.5314273 0.5406593 0.5797364 0.5801274 0.5961767 0.5993608 0.6585367 0.7486239 0.7666379 0.8593906 0.8928587 0.9806180 0.9919167 1.0104037 1.1503932 1.1976909 1.3579385 1.3988959 1.4335399 1.4379446 1.4653756 1.5559671 1.5600622 1.6084071 1.6311117 1.6349910 1.6738366 1.7049149 1.7375769 1.7908708 1.8028797 1.8296135 1.8827864 1.9922415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18172 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251649 -5.7251564 -3.2458950 -3.2458887 -3.2395862 -3.2395717 -3.2141287 -3.2141098 -1.9868066 -1.9866907 -1.9843482 -1.9839160 -1.9823192 -1.9822501 -1.9818926 -1.9816546 -1.9783191 -1.9781527 -1.9780965 -1.9778267 -1.9771296 -1.9768631 -1.9767292 -1.9763297 -1.9748705 -1.9743564 -1.9731360 -1.9728017 -0.3914046 -0.2125921 -0.1387880 -0.1063764 0.2111637 0.2708914 0.3347207 0.3990991 0.4006035 0.4444911 0.4468770 0.5223697 0.5312649 0.5406434 0.5797184 0.5800101 0.5960596 0.5993045 0.6583070 0.7486084 0.7659551 0.8588218 0.8920603 0.9805708 0.9917901 1.0105567 1.1507045 1.1970678 1.3572914 1.3982630 1.4332387 1.4374670 1.4646163 1.5570750 1.5599314 1.6085877 1.6314994 1.6347898 1.6736779 1.7052370 1.7380231 1.7917394 1.8040648 1.8308068 1.8820518 1.9917328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18227 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251643 -5.7251559 -3.2459017 -3.2458954 -3.2395855 -3.2395709 -3.2141281 -3.2141092 -1.9868022 -1.9866864 -1.9843501 -1.9839182 -1.9823133 -1.9822444 -1.9818940 -1.9816564 -1.9783207 -1.9781546 -1.9780982 -1.9778289 -1.9771292 -1.9768630 -1.9767272 -1.9763281 -1.9748700 -1.9743563 -1.9731355 -1.9728016 -0.3911631 -0.2124003 -0.1385871 -0.1061933 0.2114253 0.2710941 0.3347393 0.3992735 0.4006560 0.4445769 0.4463345 0.5222130 0.5311010 0.5406275 0.5797003 0.5798934 0.5959421 0.5992486 0.6580798 0.7485929 0.7652742 0.8582536 0.8912632 0.9805243 0.9916622 1.0107093 1.1510166 1.1964436 1.3566446 1.3976262 1.4329415 1.4369869 1.4638584 1.5581794 1.5598041 1.6087690 1.6318863 1.6345919 1.6735226 1.7055583 1.7384650 1.7926045 1.8052513 1.8320062 1.8813199 1.9912243 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2585.739 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18282 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251638 -5.7251553 -3.2459084 -3.2459021 -3.2395847 -3.2395702 -3.2141275 -3.2141086 -1.9867977 -1.9866820 -1.9843519 -1.9839203 -1.9823074 -1.9822388 -1.9818953 -1.9816582 -1.9783222 -1.9781565 -1.9781000 -1.9778311 -1.9771288 -1.9768630 -1.9767251 -1.9763265 -1.9748694 -1.9743563 -1.9731350 -1.9728016 -0.3909208 -0.2122081 -0.1383856 -0.1060098 0.2116875 0.2712973 0.3347576 0.3994479 0.4007085 0.4446628 0.4457896 0.5220549 0.5309355 0.5406116 0.5796821 0.5797772 0.5958241 0.5991932 0.6578553 0.7485776 0.7645953 0.8576860 0.8904674 0.9804787 0.9915330 1.0108616 1.1513294 1.1958182 1.3559982 1.3969854 1.4326482 1.4365043 1.4631020 1.5592800 1.5596803 1.6089509 1.6322723 1.6343971 1.6733710 1.7058789 1.7389026 1.7934659 1.8064392 1.8332117 1.8805907 1.9907161 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18337 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251633 -5.7251548 -3.2459151 -3.2459088 -3.2395840 -3.2395695 -3.2141269 -3.2141080 -1.9867933 -1.9866777 -1.9843537 -1.9839225 -1.9823015 -1.9822331 -1.9818967 -1.9816599 -1.9783238 -1.9781585 -1.9781017 -1.9778333 -1.9771284 -1.9768629 -1.9767231 -1.9763250 -1.9748688 -1.9743562 -1.9731345 -1.9728016 -0.3906778 -0.2120154 -0.1381836 -0.1058259 0.2119504 0.2715010 0.3347758 0.3996223 0.4007610 0.4447489 0.4452422 0.5218952 0.5307684 0.5405957 0.5796616 0.5796639 0.5957058 0.5991381 0.6576333 0.7485622 0.7639184 0.8571189 0.8896731 0.9804338 0.9914025 1.0110135 1.1516429 1.1951917 1.3553521 1.3963408 1.4323588 1.4360193 1.4623471 1.5595599 1.5603767 1.6091336 1.6326576 1.6342055 1.6732233 1.7061988 1.7393361 1.7943235 1.8076284 1.8344231 1.8798641 1.9902082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18392 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251627 -5.7251543 -3.2459218 -3.2459155 -3.2395833 -3.2395688 -3.2141262 -3.2141074 -1.9867888 -1.9866733 -1.9843556 -1.9839247 -1.9822956 -1.9822274 -1.9818980 -1.9816617 -1.9783253 -1.9781604 -1.9781035 -1.9778355 -1.9771280 -1.9768629 -1.9767210 -1.9763234 -1.9748683 -1.9743562 -1.9731340 -1.9728015 -0.3904342 -0.2118223 -0.1379811 -0.1056414 0.2122140 0.2717051 0.3347938 0.3997967 0.4008134 0.4446923 0.4448351 0.5217340 0.5305997 0.5405798 0.5795465 0.5796457 0.5955871 0.5990835 0.6574138 0.7485470 0.7632435 0.8565524 0.8888800 0.9803897 0.9912708 1.0111650 1.1519571 1.1945640 1.3547065 1.3956925 1.4320733 1.4355319 1.4615936 1.5594430 1.5614691 1.6093169 1.6330420 1.6340171 1.6730796 1.7065181 1.7397654 1.7951771 1.8088189 1.8356403 1.8791403 1.9897006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18447 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251622 -5.7251538 -3.2459285 -3.2459222 -3.2395825 -3.2395681 -3.2141256 -3.2141068 -1.9867844 -1.9866689 -1.9843574 -1.9839269 -1.9822896 -1.9822218 -1.9818994 -1.9816635 -1.9783269 -1.9781623 -1.9781052 -1.9778376 -1.9771276 -1.9768629 -1.9767189 -1.9763218 -1.9748677 -1.9743561 -1.9731335 -1.9728015 -0.3901898 -0.2116288 -0.1377780 -0.1054565 0.2124784 0.2719097 0.3348116 0.3999711 0.4008658 0.4441401 0.4449215 0.5215712 0.5304294 0.5405640 0.5794321 0.5796273 0.5954679 0.5990293 0.6571969 0.7485318 0.7625706 0.8559866 0.8880884 0.9803463 0.9911378 1.0113161 1.1522721 1.1939351 1.3540612 1.3950404 1.4317916 1.4350422 1.4608417 1.5593293 1.5625570 1.6095009 1.6334257 1.6338317 1.6729401 1.7068368 1.7401908 1.7960265 1.8100105 1.8368632 1.8784191 1.9891934 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18502 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251617 -5.7251533 -3.2459352 -3.2459290 -3.2395818 -3.2395673 -3.2141250 -3.2141062 -1.9867799 -1.9866646 -1.9843593 -1.9839291 -1.9822837 -1.9822161 -1.9819007 -1.9816653 -1.9783284 -1.9781642 -1.9781070 -1.9778398 -1.9771272 -1.9768628 -1.9767169 -1.9763202 -1.9748671 -1.9743560 -1.9731329 -1.9728014 -0.3899448 -0.2114348 -0.1375744 -0.1052711 0.2127434 0.2721148 0.3348293 0.4001455 0.4009183 0.4435854 0.4450081 0.5214070 0.5302575 0.5405481 0.5793182 0.5796090 0.5953484 0.5989755 0.6569825 0.7485167 0.7618997 0.8554215 0.8872981 0.9803036 0.9910035 1.0114669 1.1525877 1.1933052 1.3534164 1.3943848 1.4315138 1.4345502 1.4600913 1.5592190 1.5636401 1.6096856 1.6336493 1.6338086 1.6728051 1.7071549 1.7406124 1.7968716 1.8112033 1.8380918 1.8777008 1.9886865 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18557 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251612 -5.7251527 -3.2459420 -3.2459357 -3.2395811 -3.2395666 -3.2141244 -3.2141056 -1.9867754 -1.9866602 -1.9843611 -1.9839313 -1.9822777 -1.9822104 -1.9819020 -1.9816671 -1.9783300 -1.9781661 -1.9781087 -1.9778420 -1.9771268 -1.9768628 -1.9767148 -1.9763187 -1.9748666 -1.9743560 -1.9731324 -1.9728014 -0.3896990 -0.2112404 -0.1373702 -0.1050852 0.2130091 0.2723203 0.3348468 0.4003199 0.4009707 0.4430283 0.4450949 0.5212411 0.5300840 0.5405323 0.5792049 0.5795906 0.5952284 0.5989222 0.6567706 0.7485017 0.7612309 0.8548571 0.8865092 0.9802616 0.9908679 1.0116172 1.1529040 1.1926743 1.3527721 1.3937255 1.4312398 1.4340560 1.4593424 1.5591120 1.5647181 1.6098709 1.6334700 1.6341907 1.6726748 1.7074725 1.7410301 1.7977122 1.8123971 1.8393258 1.8769852 1.9881800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18612 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251606 -5.7251522 -3.2459487 -3.2459425 -3.2395803 -3.2395659 -3.2141238 -3.2141050 -1.9867710 -1.9866558 -1.9843630 -1.9839335 -1.9822717 -1.9822047 -1.9819034 -1.9816689 -1.9783315 -1.9781680 -1.9781105 -1.9778442 -1.9771265 -1.9768628 -1.9767127 -1.9763171 -1.9748660 -1.9743559 -1.9731319 -1.9728013 -0.3894526 -0.2110456 -0.1371655 -0.1048989 0.2132755 0.2725263 0.3348640 0.4004943 0.4010230 0.4424689 0.4451818 0.5210737 0.5299088 0.5405166 0.5790922 0.5795721 0.5951080 0.5988693 0.6565611 0.7484867 0.7605641 0.8542934 0.8857218 0.9802202 0.9907309 1.0117671 1.1532211 1.1920423 1.3521282 1.3930627 1.4309695 1.4335597 1.4585951 1.5590082 1.5657908 1.6100570 1.6332936 1.6345720 1.6725494 1.7077896 1.7414441 1.7985481 1.8135919 1.8405653 1.8762723 1.9876740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2585.739 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18667 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251601 -5.7251517 -3.2459555 -3.2459493 -3.2395796 -3.2395652 -3.2141232 -3.2141044 -1.9867665 -1.9866514 -1.9843648 -1.9839357 -1.9822658 -1.9821990 -1.9819047 -1.9816707 -1.9783331 -1.9781699 -1.9781123 -1.9778464 -1.9771261 -1.9768627 -1.9767106 -1.9763155 -1.9748654 -1.9743559 -1.9731314 -1.9728013 -0.3892055 -0.2108504 -0.1369603 -0.1047121 0.2135426 0.2727327 0.3348811 0.4006686 0.4010754 0.4419071 0.4452689 0.5209047 0.5297319 0.5405008 0.5789802 0.5795536 0.5949872 0.5988169 0.6563541 0.7484718 0.7598994 0.8537305 0.8849357 0.9801795 0.9905927 1.0119166 1.1535388 1.1914092 1.3514848 1.3923964 1.4307031 1.4330612 1.4578494 1.5589076 1.5668579 1.6102437 1.6331202 1.6349526 1.6724291 1.7081062 1.7418545 1.7993792 1.8147877 1.8418100 1.8755624 1.9871683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18722 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251596 -5.7251512 -3.2459623 -3.2459560 -3.2395788 -3.2395644 -3.2141225 -3.2141038 -1.9867620 -1.9866470 -1.9843667 -1.9839379 -1.9822598 -1.9821933 -1.9819060 -1.9816725 -1.9783347 -1.9781719 -1.9781140 -1.9778486 -1.9771257 -1.9768627 -1.9767085 -1.9763139 -1.9748648 -1.9743558 -1.9731309 -1.9728013 -0.3889577 -0.2106547 -0.1367545 -0.1045249 0.2138104 0.2729396 0.3348980 0.4008429 0.4011277 0.4413430 0.4453561 0.5207342 0.5295535 0.5404850 0.5788687 0.5795350 0.5948660 0.5987649 0.6561496 0.7484569 0.7592368 0.8531684 0.8841511 0.9801393 0.9904531 1.0120657 1.1538573 1.1907752 1.3508420 1.3917267 1.4304404 1.4325607 1.4571053 1.5588102 1.5679190 1.6104311 1.6329497 1.6353324 1.6723143 1.7084223 1.7422614 1.8002053 1.8159842 1.8430600 1.8748552 1.9866631 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18778 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251590 -5.7251507 -3.2459690 -3.2459628 -3.2395781 -3.2395637 -3.2141219 -3.2141032 -1.9867575 -1.9866426 -1.9843685 -1.9839401 -1.9822538 -1.9821876 -1.9819073 -1.9816743 -1.9783362 -1.9781738 -1.9781158 -1.9778508 -1.9771253 -1.9768627 -1.9767065 -1.9763123 -1.9748642 -1.9743557 -1.9731303 -1.9728012 -0.3887092 -0.2104586 -0.1365481 -0.1043371 0.2140789 0.2731469 0.3349147 0.4010171 0.4011800 0.4407766 0.4454435 0.5205621 0.5293734 0.5404693 0.5787579 0.5795163 0.5947443 0.5987135 0.6559474 0.7484421 0.7585763 0.8526070 0.8833679 0.9800997 0.9903122 1.0122144 1.1541765 1.1901402 1.3501996 1.3910537 1.4301814 1.4320582 1.4563628 1.5587159 1.5689740 1.6106191 1.6327820 1.6357114 1.6722050 1.7087379 1.7426648 1.8010262 1.8171816 1.8443151 1.8741509 1.9861583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18833 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251585 -5.7251501 -3.2459758 -3.2459696 -3.2395774 -3.2395630 -3.2141213 -3.2141026 -1.9867530 -1.9866382 -1.9843704 -1.9839423 -1.9822478 -1.9821820 -1.9819086 -1.9816761 -1.9783378 -1.9781757 -1.9781176 -1.9778530 -1.9771249 -1.9768626 -1.9767044 -1.9763107 -1.9748637 -1.9743557 -1.9731298 -1.9728012 -0.3884600 -0.2102620 -0.1363413 -0.1041489 0.2143481 0.2733547 0.3349313 0.4011913 0.4012323 0.4402079 0.4455311 0.5203884 0.5291916 0.5404536 0.5786476 0.5794977 0.5946223 0.5986625 0.6557477 0.7484274 0.7579179 0.8520466 0.8825862 0.9800607 0.9901700 1.0123626 1.1544963 1.1895042 1.3495579 1.3903774 1.4299262 1.4315538 1.4556219 1.5586247 1.5700223 1.6108079 1.6326172 1.6360897 1.6721016 1.7090532 1.7430649 1.8018418 1.8183797 1.8455752 1.8734495 1.9856540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18888 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251579 -5.7251496 -3.2459826 -3.2459764 -3.2395766 -3.2395623 -3.2141207 -3.2141020 -1.9867485 -1.9866338 -1.9843722 -1.9839445 -1.9822418 -1.9821763 -1.9819099 -1.9816779 -1.9783393 -1.9781776 -1.9781193 -1.9778552 -1.9771245 -1.9768626 -1.9767022 -1.9763091 -1.9748631 -1.9743556 -1.9731293 -1.9728011 -0.3882101 -0.2100651 -0.1361339 -0.1039603 0.2146180 0.2735629 0.3349476 0.4012846 0.4013654 0.4396370 0.4456188 0.5202131 0.5290081 0.5404379 0.5785380 0.5794789 0.5944998 0.5986120 0.6555503 0.7484127 0.7572617 0.8514870 0.8818059 0.9800222 0.9900264 1.0125103 1.1548169 1.1888674 1.3489167 1.3896978 1.4296746 1.4310474 1.4548827 1.5585366 1.5710639 1.6109973 1.6324551 1.6364672 1.6720044 1.7093681 1.7434616 1.8026519 1.8195784 1.8468402 1.8727511 1.9851501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18943 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251574 -5.7251491 -3.2459894 -3.2459832 -3.2395759 -3.2395615 -3.2141201 -3.2141014 -1.9867440 -1.9866294 -1.9843741 -1.9839467 -1.9822358 -1.9821706 -1.9819112 -1.9816797 -1.9783409 -1.9781796 -1.9781211 -1.9778574 -1.9771241 -1.9768626 -1.9767001 -1.9763075 -1.9748625 -1.9743556 -1.9731288 -1.9728011 -0.3879595 -0.2098677 -0.1359260 -0.1037711 0.2148885 0.2737715 0.3349637 0.4013368 0.4015394 0.4390638 0.4457067 0.5200362 0.5288230 0.5404222 0.5784291 0.5794601 0.5943769 0.5985620 0.6553553 0.7483981 0.7566076 0.8509283 0.8810271 0.9799842 0.9898815 1.0126576 1.1551381 1.1882296 1.3482761 1.3890151 1.4294267 1.4305392 1.4541451 1.5584514 1.5720982 1.6111873 1.6322958 1.6368440 1.6719136 1.7096826 1.7438552 1.8034564 1.8207777 1.8481101 1.8720555 1.9846467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18998 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251569 -5.7251485 -3.2459962 -3.2459901 -3.2395751 -3.2395608 -3.2141194 -3.2141008 -1.9867394 -1.9866250 -1.9843759 -1.9839489 -1.9822297 -1.9821649 -1.9819125 -1.9816815 -1.9783425 -1.9781815 -1.9781229 -1.9778596 -1.9771237 -1.9768625 -1.9766980 -1.9763058 -1.9748619 -1.9743555 -1.9731282 -1.9728010 -0.3877083 -0.2096699 -0.1357175 -0.1035816 0.2151598 0.2739806 0.3349796 0.4013890 0.4017134 0.4384884 0.4457948 0.5198577 0.5286362 0.5404065 0.5783207 0.5794413 0.5942536 0.5985125 0.6551626 0.7483835 0.7559557 0.8503705 0.8802497 0.9799467 0.9897352 1.0128044 1.1554600 1.1875909 1.3476361 1.3883292 1.4291824 1.4300293 1.4534093 1.5583693 1.5731250 1.6113781 1.6321393 1.6372201 1.6718296 1.7099968 1.7442456 1.8042551 1.8219775 1.8493847 1.8713630 1.9841437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19053 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251563 -5.7251480 -3.2460031 -3.2459969 -3.2395744 -3.2395601 -3.2141188 -3.2141002 -1.9867349 -1.9866205 -1.9843778 -1.9839511 -1.9822237 -1.9821592 -1.9819137 -1.9816833 -1.9783440 -1.9781834 -1.9781246 -1.9778618 -1.9771233 -1.9768625 -1.9766959 -1.9763042 -1.9748613 -1.9743554 -1.9731277 -1.9728010 -0.3874563 -0.2094717 -0.1355085 -0.1033915 0.2154317 0.2741901 0.3349954 0.4014412 0.4018872 0.4379108 0.4458830 0.5196776 0.5284477 0.5403909 0.5782131 0.5794224 0.5941298 0.5984636 0.6549723 0.7483690 0.7553060 0.8498137 0.8794739 0.9799097 0.9895875 1.0129507 1.1557827 1.1869514 1.3469968 1.3876402 1.4289418 1.4295175 1.4526751 1.5582900 1.5741440 1.6115695 1.6319854 1.6375955 1.6717525 1.7103107 1.7446330 1.8050478 1.8231777 1.8506640 1.8706734 1.9836412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19108 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251558 -5.7251475 -3.2460099 -3.2460037 -3.2395736 -3.2395593 -3.2141182 -3.2140996 -1.9867304 -1.9866161 -1.9843797 -1.9839533 -1.9822177 -1.9821536 -1.9819150 -1.9816852 -1.9783456 -1.9781854 -1.9781264 -1.9778640 -1.9771229 -1.9768625 -1.9766938 -1.9763026 -1.9748607 -1.9743554 -1.9731272 -1.9728009 -0.3872037 -0.2092731 -0.1352989 -0.1032010 0.2157044 0.2744000 0.3350109 0.4014933 0.4020609 0.4373310 0.4459714 0.5194959 0.5282575 0.5403753 0.5781060 0.5794035 0.5940057 0.5984151 0.6547843 0.7483545 0.7546585 0.8492579 0.8786995 0.9798731 0.9894384 1.0130965 1.1561060 1.1863111 1.3463582 1.3869481 1.4287047 1.4290041 1.4519427 1.5582137 1.5751547 1.6117616 1.6318341 1.6379701 1.6716828 1.7106242 1.7450175 1.8058343 1.8243782 1.8519479 1.8699869 1.9831392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19163 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251553 -5.7251470 -3.2460167 -3.2460106 -3.2395729 -3.2395586 -3.2141176 -3.2140990 -1.9867258 -1.9866117 -1.9843815 -1.9839555 -1.9822116 -1.9821479 -1.9819162 -1.9816870 -1.9783472 -1.9781873 -1.9781282 -1.9778662 -1.9771225 -1.9768624 -1.9766917 -1.9763010 -1.9748601 -1.9743553 -1.9731266 -1.9728009 -0.3869504 -0.2090740 -0.1350889 -0.1030100 0.2159777 0.2746103 0.3350262 0.4015454 0.4022345 0.4367490 0.4460599 0.5193126 0.5280656 0.5403596 0.5779996 0.5793845 0.5938811 0.5983672 0.6545985 0.7483401 0.7540132 0.8487030 0.8779267 0.9798369 0.9892880 1.0132419 1.1564300 1.1856700 1.3457202 1.3862531 1.4284712 1.4284890 1.4512119 1.5581402 1.5761569 1.6119543 1.6316855 1.6383440 1.6716207 1.7109375 1.7453990 1.8066146 1.8255791 1.8532362 1.8693034 1.9826375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19218 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251547 -5.7251464 -3.2460236 -3.2460174 -3.2395721 -3.2395579 -3.2141169 -3.2140984 -1.9867213 -1.9866072 -1.9843834 -1.9839578 -1.9822055 -1.9821422 -1.9819174 -1.9816888 -1.9783488 -1.9781893 -1.9781300 -1.9778685 -1.9771221 -1.9768624 -1.9766895 -1.9762993 -1.9748595 -1.9743553 -1.9731261 -1.9728008 -0.3866964 -0.2088746 -0.1348783 -0.1028186 0.2162517 0.2748211 0.3350413 0.4015975 0.4024080 0.4361650 0.4461486 0.5191277 0.5278720 0.5403440 0.5778939 0.5793654 0.5937560 0.5983197 0.6544151 0.7483258 0.7533701 0.8481492 0.8771554 0.9798011 0.9891361 1.0133867 1.1567547 1.1850280 1.3450830 1.3855551 1.4279724 1.4282412 1.4504830 1.5580695 1.5771501 1.6121477 1.6315394 1.6387172 1.6715666 1.7112505 1.7457777 1.8073884 1.8267801 1.8545290 1.8686230 1.9821363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19273 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251542 -5.7251459 -3.2460305 -3.2460243 -3.2395714 -3.2395571 -3.2141163 -3.2140977 -1.9867167 -1.9866028 -1.9843853 -1.9839600 -1.9821995 -1.9821366 -1.9819186 -1.9816906 -1.9783503 -1.9781912 -1.9781317 -1.9778707 -1.9771217 -1.9768624 -1.9766874 -1.9762977 -1.9748590 -1.9743552 -1.9731256 -1.9728008 -0.3864417 -0.2086747 -0.1346671 -0.1026267 0.2165264 0.2750323 0.3350562 0.4016495 0.4025813 0.4355788 0.4462375 0.5189411 0.5276767 0.5403284 0.5777888 0.5793464 0.5936306 0.5982729 0.6542338 0.7483115 0.7527293 0.8475964 0.8763856 0.9797656 0.9889829 1.0135310 1.1570800 1.1843854 1.3444464 1.3848542 1.4274542 1.4280148 1.4497557 1.5580017 1.5781340 1.6123418 1.6313959 1.6390897 1.6715207 1.7115633 1.7461536 1.8081556 1.8279813 1.8558261 1.8679456 1.9816355 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19328 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251536 -5.7251454 -3.2460373 -3.2460312 -3.2395706 -3.2395564 -3.2141157 -3.2140971 -1.9867122 -1.9865983 -1.9843871 -1.9839622 -1.9821934 -1.9821310 -1.9819198 -1.9816924 -1.9783519 -1.9781931 -1.9781335 -1.9778729 -1.9771213 -1.9768623 -1.9766852 -1.9762961 -1.9748584 -1.9743552 -1.9731250 -1.9728007 -0.3861863 -0.2084745 -0.1344555 -0.1024344 0.2168017 0.2752439 0.3350710 0.4017015 0.4027545 0.4349906 0.4463265 0.5187530 0.5274797 0.5403128 0.5776844 0.5793272 0.5935047 0.5982265 0.6540549 0.7482973 0.7520907 0.8470447 0.8756174 0.9797306 0.9888282 1.0136747 1.1574061 1.1837419 1.3438107 1.3841505 1.4269346 1.4277918 1.4490303 1.5579365 1.5791081 1.6125365 1.6312548 1.6394615 1.6714835 1.7118758 1.7465268 1.8089161 1.8291825 1.8571274 1.8672715 1.9811351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19383 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251531 -5.7251448 -3.2460442 -3.2460381 -3.2395699 -3.2395556 -3.2141151 -3.2140965 -1.9867076 -1.9865938 -1.9843890 -1.9839644 -1.9821873 -1.9821253 -1.9819209 -1.9816942 -1.9783535 -1.9781951 -1.9781353 -1.9778751 -1.9771209 -1.9768623 -1.9766831 -1.9762944 -1.9748578 -1.9743551 -1.9731245 -1.9728007 -0.3859303 -0.2082738 -0.1342433 -0.1022416 0.2170778 0.2754559 0.3350854 0.4017535 0.4029276 0.4344002 0.4464157 0.5185632 0.5272810 0.5402973 0.5775807 0.5793080 0.5933783 0.5981807 0.6538781 0.7482831 0.7514544 0.8464941 0.8748507 0.9796958 0.9886721 1.0138180 1.1577328 1.1830978 1.3431757 1.3834440 1.4264135 1.4275724 1.4483067 1.5578740 1.5800722 1.6127319 1.6311162 1.6398326 1.6714552 1.7121881 1.7468974 1.8096696 1.8303837 1.8584329 1.8666005 1.9806351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2585.739 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19438 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251525 -5.7251443 -3.2460511 -3.2460450 -3.2395691 -3.2395549 -3.2141144 -3.2140959 -1.9867031 -1.9865894 -1.9843909 -1.9839667 -1.9821812 -1.9821197 -1.9819221 -1.9816960 -1.9783551 -1.9781970 -1.9781371 -1.9778773 -1.9771205 -1.9768623 -1.9766809 -1.9762928 -1.9748572 -1.9743550 -1.9731240 -1.9728006 -0.3856735 -0.2080727 -0.1340306 -0.1020483 0.2173545 0.2756684 0.3350997 0.4018054 0.4031004 0.4338079 0.4465050 0.5183717 0.5270806 0.5402817 0.5774776 0.5792888 0.5932515 0.5981355 0.6537035 0.7482689 0.7508204 0.8459446 0.8740855 0.9796614 0.9885146 1.0139607 1.1580602 1.1824530 1.3425415 1.3827346 1.4258910 1.4273563 1.4475848 1.5578142 1.5810258 1.6129279 1.6309801 1.6402030 1.6714362 1.7125003 1.7472655 1.8104160 1.8315847 1.8597425 1.8659327 1.9801354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19493 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251520 -5.7251438 -3.2460580 -3.2460519 -3.2395683 -3.2395542 -3.2141138 -3.2140953 -1.9866985 -1.9865849 -1.9843928 -1.9839689 -1.9821751 -1.9821141 -1.9819232 -1.9816978 -1.9783566 -1.9781990 -1.9781389 -1.9778795 -1.9771201 -1.9768622 -1.9766788 -1.9762911 -1.9748566 -1.9743550 -1.9731234 -1.9728006 -0.3854161 -0.2078712 -0.1338173 -0.1018546 0.2176319 0.2758812 0.3351138 0.4018572 0.4032731 0.4332135 0.4465945 0.5181786 0.5268784 0.5402662 0.5773752 0.5792695 0.5931243 0.5980908 0.6535311 0.7482548 0.7501888 0.8453963 0.8733220 0.9796273 0.9883556 1.0141028 1.1583883 1.1818075 1.3419081 1.3820226 1.4253672 1.4271437 1.4468648 1.5577571 1.5819684 1.6131246 1.6308463 1.6405728 1.6714269 1.7128122 1.7476311 1.8111552 1.8327855 1.8610560 1.8652681 1.9796361 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19548 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251515 -5.7251432 -3.2460649 -3.2460588 -3.2395676 -3.2395534 -3.2141132 -3.2140947 -1.9866939 -1.9865804 -1.9843946 -1.9839711 -1.9821690 -1.9821086 -1.9819243 -1.9816996 -1.9783582 -1.9782009 -1.9781406 -1.9778818 -1.9771197 -1.9768622 -1.9766766 -1.9762895 -1.9748560 -1.9743549 -1.9731229 -1.9728005 -0.3851580 -0.2076693 -0.1336035 -0.1016604 0.2179100 0.2760944 0.3351276 0.4019091 0.4034456 0.4326172 0.4466842 0.5179839 0.5266745 0.5402506 0.5772735 0.5792502 0.5929967 0.5980467 0.6533608 0.7482408 0.7495594 0.8448491 0.8725600 0.9795934 0.9881952 1.0142443 1.1587170 1.1811613 1.3412756 1.3813079 1.4248421 1.4269345 1.4461466 1.5577024 1.5828997 1.6133220 1.6307149 1.6409418 1.6714277 1.7131240 1.7479942 1.8118869 1.8339861 1.8623735 1.8646068 1.9791371 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19604 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251509 -5.7251427 -3.2460718 -3.2460657 -3.2395668 -3.2395527 -3.2141125 -3.2140941 -1.9866893 -1.9865760 -1.9843965 -1.9839734 -1.9821629 -1.9821030 -1.9819253 -1.9817014 -1.9783598 -1.9782029 -1.9781424 -1.9778840 -1.9771193 -1.9768622 -1.9766745 -1.9762878 -1.9748554 -1.9743549 -1.9731223 -1.9728005 -0.3848991 -0.2074671 -0.1333892 -0.1014658 0.2181887 0.2763081 0.3351412 0.4019608 0.4036179 0.4320188 0.4467740 0.5177875 0.5264689 0.5402351 0.5771724 0.5792308 0.5928686 0.5980031 0.6531927 0.7482267 0.7489324 0.8443031 0.8717996 0.9795598 0.9880334 1.0143853 1.1590465 1.1805146 1.3406439 1.3805905 1.4243157 1.4267287 1.4454303 1.5576504 1.5838192 1.6135200 1.6305858 1.6413101 1.6714388 1.7134355 1.7483550 1.8126112 1.8351863 1.8636949 1.8639488 1.9786384 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2585.739 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19659 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251504 -5.7251422 -3.2460787 -3.2460726 -3.2395661 -3.2395519 -3.2141119 -3.2140935 -1.9866847 -1.9865715 -1.9843984 -1.9839756 -1.9821568 -1.9820975 -1.9819263 -1.9817032 -1.9783614 -1.9782048 -1.9781442 -1.9778862 -1.9771188 -1.9768621 -1.9766723 -1.9762862 -1.9748548 -1.9743548 -1.9731218 -1.9728004 -0.3846397 -0.2072644 -0.1331744 -0.1012707 0.2184681 0.2765221 0.3351546 0.4020125 0.4037900 0.4314185 0.4468639 0.5175895 0.5262615 0.5402196 0.5770721 0.5792114 0.5927401 0.5979601 0.6530267 0.7482128 0.7483077 0.8437584 0.8710409 0.9795264 0.9878700 1.0145257 1.1593766 1.1798672 1.3400131 1.3798706 1.4237882 1.4265262 1.4447158 1.5576008 1.5847266 1.6137187 1.6304591 1.6416778 1.6714607 1.7137470 1.7487134 1.8133277 1.8363860 1.8632941 1.8650201 1.9781399 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19714 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251498 -5.7251416 -3.2460856 -3.2460796 -3.2395653 -3.2395512 -3.2141113 -3.2140928 -1.9866801 -1.9865670 -1.9844003 -1.9839779 -1.9821507 -1.9820921 -1.9819273 -1.9817050 -1.9783630 -1.9782068 -1.9781460 -1.9778884 -1.9771184 -1.9768621 -1.9766701 -1.9762845 -1.9748542 -1.9743547 -1.9731212 -1.9728004 -0.3843795 -0.2070613 -0.1329590 -0.1010752 0.2187482 0.2767365 0.3351678 0.4020642 0.4039618 0.4308164 0.4469540 0.5173898 0.5260524 0.5402040 0.5769724 0.5791920 0.5926111 0.5979177 0.6528628 0.7476854 0.7481989 0.8432148 0.8702837 0.9794932 0.9877053 1.0146655 1.1597073 1.1792193 1.3393832 1.3791480 1.4232596 1.4263271 1.4440033 1.5575537 1.5856213 1.6139180 1.6303346 1.6420448 1.6714937 1.7140583 1.7490697 1.8140364 1.8375852 1.8626428 1.8663490 1.9776416 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19769 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251493 -5.7251411 -3.2460926 -3.2460865 -3.2395646 -3.2395504 -3.2141106 -3.2140922 -1.9866755 -1.9865625 -1.9844021 -1.9839801 -1.9821446 -1.9820866 -1.9819282 -1.9817069 -1.9783645 -1.9782087 -1.9781478 -1.9778907 -1.9771180 -1.9768621 -1.9766679 -1.9762828 -1.9748535 -1.9743547 -1.9731207 -1.9728003 -0.3841186 -0.2068578 -0.1327431 -0.1008793 0.2190290 0.2769513 0.3351808 0.4021158 0.4041334 0.4302123 0.4470443 0.5171885 0.5258415 0.5401885 0.5768734 0.5791724 0.5924816 0.5978759 0.6527010 0.7470655 0.7481850 0.8426725 0.8695282 0.9794602 0.9875390 1.0148047 1.1600387 1.1785708 1.3387543 1.3784230 1.4227299 1.4261312 1.4432926 1.5575090 1.5865029 1.6141180 1.6302124 1.6424111 1.6715383 1.7143695 1.7494237 1.8147371 1.8387837 1.8619949 1.8676815 1.9771435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19824 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251487 -5.7251406 -3.2460995 -3.2460935 -3.2395638 -3.2395497 -3.2141100 -3.2140916 -1.9866709 -1.9865580 -1.9844040 -1.9839824 -1.9821385 -1.9820813 -1.9819291 -1.9817087 -1.9783661 -1.9782107 -1.9781496 -1.9778929 -1.9771176 -1.9768620 -1.9766657 -1.9762812 -1.9748529 -1.9743546 -1.9731202 -1.9728003 -0.3838571 -0.2066540 -0.1325267 -0.1006828 0.2193105 0.2771665 0.3351935 0.4021674 0.4043048 0.4296063 0.4471347 0.5169855 0.5256289 0.5401730 0.5767751 0.5791529 0.5923518 0.5978346 0.6525412 0.7464479 0.7481712 0.8421315 0.8687743 0.9794274 0.9873712 1.0149432 1.1603708 1.1779217 1.3381263 1.3776955 1.4221991 1.4259387 1.4425838 1.5574667 1.5873709 1.6143186 1.6300924 1.6427767 1.6715948 1.7146805 1.7497756 1.8154297 1.8399815 1.8613504 1.8690176 1.9766456 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19879 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251482 -5.7251400 -3.2461065 -3.2461004 -3.2395630 -3.2395490 -3.2141094 -3.2140910 -1.9866663 -1.9865535 -1.9844059 -1.9839846 -1.9821323 -1.9820759 -1.9819299 -1.9817105 -1.9783677 -1.9782127 -1.9781514 -1.9778951 -1.9771172 -1.9768620 -1.9766636 -1.9762795 -1.9748523 -1.9743546 -1.9731196 -1.9728002 -0.3835949 -0.2064497 -0.1323098 -0.1004860 0.2195926 0.2773821 0.3352060 0.4022189 0.4044759 0.4289985 0.4472253 0.5167809 0.5254146 0.5401575 0.5766775 0.5791333 0.5922214 0.5977940 0.6523835 0.7458328 0.7481574 0.8415918 0.8680221 0.9793947 0.9872020 1.0150812 1.1607036 1.1772722 1.3374993 1.3769656 1.4216674 1.4257494 1.4418769 1.5574268 1.5882250 1.6145199 1.6299747 1.6431417 1.6716637 1.7149915 1.7501254 1.8161140 1.8411784 1.8607094 1.8703572 1.9761477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19934 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251476 -5.7251395 -3.2461134 -3.2461074 -3.2395623 -3.2395482 -3.2141087 -3.2140904 -1.9866617 -1.9865490 -1.9844078 -1.9839869 -1.9821262 -1.9820706 -1.9819307 -1.9817123 -1.9783693 -1.9782146 -1.9781532 -1.9778974 -1.9771168 -1.9768620 -1.9766614 -1.9762778 -1.9748517 -1.9743545 -1.9731191 -1.9728002 -0.3833320 -0.2062451 -0.1320924 -0.1002887 0.2198754 0.2775980 0.3352183 0.4022703 0.4046467 0.4283888 0.4473161 0.5165746 0.5251985 0.5401420 0.5765806 0.5791136 0.5920907 0.5977539 0.6522278 0.7452201 0.7481436 0.8410534 0.8672715 0.9793622 0.9870312 1.0152185 1.1610370 1.1766221 1.3368732 1.3762332 1.4211347 1.4255633 1.4411720 1.5573892 1.5890647 1.6147218 1.6298592 1.6435060 1.6717452 1.7153023 1.7504732 1.8167898 1.8423744 1.8600719 1.8717003 1.9756499 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19989 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251471 -5.7251389 -3.2461204 -3.2461144 -3.2395615 -3.2395475 -3.2141081 -3.2140898 -1.9866571 -1.9865445 -1.9844097 -1.9839891 -1.9821200 -1.9820654 -1.9819313 -1.9817141 -1.9783709 -1.9782166 -1.9781549 -1.9778996 -1.9771164 -1.9768619 -1.9766592 -1.9762761 -1.9748511 -1.9743545 -1.9731185 -1.9728001 -0.3830684 -0.2060401 -0.1318744 -0.1000909 0.2201588 0.2778143 0.3352303 0.4023217 0.4048173 0.4277774 0.4474069 0.5163667 0.5249806 0.5401265 0.5764844 0.5790940 0.5919594 0.5977144 0.6520741 0.7446098 0.7481299 0.8405163 0.8665226 0.9793298 0.9868590 1.0153551 1.1613710 1.1759717 1.3362482 1.3754985 1.4206011 1.4253804 1.4404690 1.5573538 1.5898894 1.6149244 1.6297458 1.6438696 1.6718397 1.7156131 1.7508190 1.8174571 1.8435694 1.8594380 1.8730468 1.9751521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20044 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251465 -5.7251384 -3.2461274 -3.2461214 -3.2395607 -3.2395467 -3.2141074 -3.2140891 -1.9866525 -1.9865400 -1.9844116 -1.9839914 -1.9821139 -1.9820603 -1.9819319 -1.9817159 -1.9783725 -1.9782186 -1.9781567 -1.9779018 -1.9771160 -1.9768619 -1.9766570 -1.9762744 -1.9748505 -1.9743544 -1.9731179 -1.9728001 -0.3828042 -0.2058347 -0.1316559 -0.0998927 0.2204430 0.2780310 0.3352421 0.4023731 0.4049875 0.4271642 0.4474980 0.5161570 0.5247610 0.5401110 0.5763889 0.5790742 0.5918278 0.5976755 0.6519223 0.7440020 0.7481162 0.8399806 0.8657753 0.9792975 0.9866852 1.0154911 1.1617057 1.1753207 1.3356243 1.3747614 1.4200667 1.4252007 1.4397680 1.5573206 1.5906987 1.6151276 1.6296347 1.6442326 1.6719477 1.7159237 1.7511628 1.8181156 1.8447632 1.8588076 1.8743965 1.9746542 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20099 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251460 -5.7251379 -3.2461344 -3.2461284 -3.2395600 -3.2395460 -3.2141068 -3.2140885 -1.9866478 -1.9865354 -1.9844134 -1.9839936 -1.9821077 -1.9820553 -1.9819324 -1.9817177 -1.9783741 -1.9782205 -1.9781585 -1.9779041 -1.9771155 -1.9768619 -1.9766548 -1.9762727 -1.9748499 -1.9743543 -1.9731174 -1.9728000 -0.3825392 -0.2056289 -0.1314369 -0.0996941 0.2207278 0.2782480 0.3352537 0.4024243 0.4051575 0.4265493 0.4475892 0.5159458 0.5245396 0.5400955 0.5762941 0.5790545 0.5916956 0.5976373 0.6517726 0.7433967 0.7481026 0.8394463 0.8650298 0.9792652 0.9865099 1.0156265 1.1620411 1.1746693 1.3350014 1.3740221 1.4195315 1.4250242 1.4390690 1.5572897 1.5914922 1.6153315 1.6295257 1.6445949 1.6720695 1.7162343 1.7515048 1.8187653 1.8459558 1.8581809 1.8757496 1.9741563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20154 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251454 -5.7251373 -3.2461414 -3.2461354 -3.2395592 -3.2395452 -3.2141062 -3.2140879 -1.9866432 -1.9865309 -1.9844153 -1.9839959 -1.9821016 -1.9820504 -1.9819328 -1.9817195 -1.9783756 -1.9782225 -1.9781603 -1.9779063 -1.9771151 -1.9768618 -1.9766526 -1.9762710 -1.9748493 -1.9743543 -1.9731168 -1.9728000 -0.3822736 -0.2054228 -0.1312174 -0.0994950 0.2210132 0.2784654 0.3352650 0.4024755 0.4053271 0.4259326 0.4476805 0.5157328 0.5243165 0.5400800 0.5762000 0.5790346 0.5915630 0.5975996 0.6516248 0.7427938 0.7480890 0.8389133 0.8642859 0.9792330 0.9863331 1.0157611 1.1623771 1.1740176 1.3343796 1.3732805 1.4189956 1.4248508 1.4383719 1.5572609 1.5922695 1.6155360 1.6294190 1.6449566 1.6722055 1.7165448 1.7518450 1.8194061 1.8471470 1.8575579 1.8771058 1.9736581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20209 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251449 -5.7251368 -3.2461484 -3.2461424 -3.2395584 -3.2395445 -3.2141055 -3.2140873 -1.9866386 -1.9865264 -1.9844172 -1.9839981 -1.9820954 -1.9820456 -1.9819330 -1.9817213 -1.9783772 -1.9782245 -1.9781621 -1.9779085 -1.9771147 -1.9768618 -1.9766503 -1.9762694 -1.9748486 -1.9743542 -1.9731163 -1.9727999 -0.3820073 -0.2052162 -0.1309973 -0.0992955 0.2212993 0.2786832 0.3352761 0.4025266 0.4054964 0.4253142 0.4477720 0.5155182 0.5240916 0.5400645 0.5761066 0.5790148 0.5914300 0.5975625 0.6514789 0.7421934 0.7480755 0.8383818 0.8635438 0.9792009 0.9861547 1.0158951 1.1627138 1.1733654 1.3337589 1.3725367 1.4184589 1.4246805 1.4376769 1.5572343 1.5930299 1.6157412 1.6293144 1.6453175 1.6723561 1.7168553 1.7521834 1.8200377 1.8483368 1.8569386 1.8784651 1.9731598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20264 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251443 -5.7251362 -3.2461554 -3.2461494 -3.2395577 -3.2395437 -3.2141049 -3.2140866 -1.9866339 -1.9865219 -1.9844191 -1.9840004 -1.9820892 -1.9820409 -1.9819331 -1.9817231 -1.9783788 -1.9782264 -1.9781639 -1.9779108 -1.9771143 -1.9768618 -1.9766481 -1.9762677 -1.9748480 -1.9743542 -1.9731157 -1.9727998 -0.3817403 -0.2050093 -0.1307767 -0.0990955 0.2215861 0.2789013 0.3352869 0.4025777 0.4056653 0.4246942 0.4478637 0.5153020 0.5238649 0.5400490 0.5760139 0.5789949 0.5912965 0.5975261 0.6513349 0.7415955 0.7480619 0.8378517 0.8628033 0.9791688 0.9859748 1.0160284 1.1630511 1.1727129 1.3331393 1.3717907 1.4179216 1.4245133 1.4369839 1.5572097 1.5937732 1.6159470 1.6292121 1.6456779 1.6725215 1.7171657 1.7525201 1.8206600 1.8495250 1.8563231 1.8798276 1.9726612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20319 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251438 -5.7251357 -3.2461624 -3.2461564 -3.2395569 -3.2395430 -3.2141042 -3.2140860 -1.9866293 -1.9865173 -1.9844210 -1.9840026 -1.9820830 -1.9820365 -1.9819330 -1.9817249 -1.9783804 -1.9782284 -1.9781657 -1.9779130 -1.9771139 -1.9768618 -1.9766459 -1.9762659 -1.9748474 -1.9743541 -1.9731152 -1.9727998 -0.3814727 -0.2048020 -0.1305557 -0.0988951 0.2218736 0.2791197 0.3352975 0.4026287 0.4058339 0.4240725 0.4479555 0.5150841 0.5236365 0.5400335 0.5759219 0.5789749 0.5911625 0.5974903 0.6511929 0.7410001 0.7480485 0.8373231 0.8620646 0.9791367 0.9857933 1.0161609 1.1633891 1.1720601 1.3325209 1.3710426 1.4173837 1.4243492 1.4362929 1.5571871 1.5944989 1.6161534 1.6291120 1.6460375 1.6727021 1.7174760 1.7528551 1.8212730 1.8507115 1.8557114 1.8811930 1.9721622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20374 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251432 -5.7251352 -3.2461694 -3.2461634 -3.2395561 -3.2395422 -3.2141036 -3.2140854 -1.9866246 -1.9865128 -1.9844229 -1.9840049 -1.9820769 -1.9820322 -1.9819327 -1.9817267 -1.9783820 -1.9782304 -1.9781675 -1.9779153 -1.9771134 -1.9768617 -1.9766437 -1.9762642 -1.9748468 -1.9743540 -1.9731146 -1.9727997 -0.3812043 -0.2045944 -0.1303341 -0.0986943 0.2221617 0.2793385 0.3353079 0.4026796 0.4060021 0.4234492 0.4480474 0.5148645 0.5234063 0.5400180 0.5758306 0.5789549 0.5910280 0.5974551 0.6510527 0.7404072 0.7480350 0.8367959 0.8613277 0.9791046 0.9856102 1.0162928 1.1637277 1.1714069 1.3319036 1.3702923 1.4168452 1.4241881 1.4356039 1.5571666 1.5952064 1.6163605 1.6290142 1.6463966 1.6728983 1.7177863 1.7531884 1.8218765 1.8518962 1.8551036 1.8825614 1.9716629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20430 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251427 -5.7251346 -3.2461764 -3.2461705 -3.2395553 -3.2395414 -3.2141030 -3.2140848 -1.9866200 -1.9865083 -1.9844248 -1.9840072 -1.9820707 -1.9820281 -1.9819322 -1.9817285 -1.9783836 -1.9782323 -1.9781693 -1.9779175 -1.9771130 -1.9768617 -1.9766414 -1.9762625 -1.9748462 -1.9743540 -1.9731140 -1.9727997 -0.3809353 -0.2043863 -0.1301120 -0.0984930 0.2224504 0.2795576 0.3353180 0.4027305 0.4061699 0.4228243 0.4481395 0.5146432 0.5231743 0.5400025 0.5757400 0.5789349 0.5908931 0.5974205 0.6509143 0.7398169 0.7480216 0.8362703 0.8605925 0.9790724 0.9854256 1.0164239 1.1640669 1.1707535 1.3312876 1.3695400 1.4163062 1.4240301 1.4349170 1.5571480 1.5958954 1.6165683 1.6289187 1.6467549 1.6731103 1.7180965 1.7535201 1.8224704 1.8530789 1.8544997 1.8839327 1.9711631 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20485 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251421 -5.7251341 -3.2461835 -3.2461775 -3.2395546 -3.2395407 -3.2141023 -3.2140842 -1.9866153 -1.9865037 -1.9844267 -1.9840094 -1.9820645 -1.9820242 -1.9819315 -1.9817303 -1.9783852 -1.9782343 -1.9781711 -1.9779197 -1.9771126 -1.9768617 -1.9766392 -1.9762608 -1.9748455 -1.9743539 -1.9731135 -1.9727996 -0.3806656 -0.2041780 -0.1298893 -0.0982913 0.2227398 0.2797771 0.3353279 0.4027812 0.4063373 0.4221978 0.4482317 0.5144204 0.5229406 0.5399870 0.5756501 0.5789148 0.5907578 0.5973865 0.6507778 0.7392291 0.7480082 0.8357461 0.8598590 0.9790402 0.9852394 1.0165543 1.1644068 1.1700998 1.3306727 1.3687856 1.4157667 1.4238750 1.4342322 1.5571314 1.5965655 1.6167766 1.6288255 1.6471126 1.6733384 1.7184067 1.7538503 1.8230545 1.8538997 1.8542596 1.8853068 1.9706627 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20540 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251415 -5.7251335 -3.2461905 -3.2461846 -3.2395538 -3.2395399 -3.2141017 -3.2140835 -1.9866107 -1.9864992 -1.9844286 -1.9840117 -1.9820583 -1.9820206 -1.9819305 -1.9817321 -1.9783868 -1.9782363 -1.9781729 -1.9779220 -1.9771122 -1.9768616 -1.9766370 -1.9762591 -1.9748449 -1.9743539 -1.9731129 -1.9727996 -0.3803953 -0.2039692 -0.1296662 -0.0980891 0.2230299 0.2799968 0.3353375 0.4028319 0.4065043 0.4215698 0.4483241 0.5141958 0.5227051 0.5399715 0.5755610 0.5788947 0.5906219 0.5973532 0.6506432 0.7386438 0.7479949 0.8352235 0.8591274 0.9790080 0.9850516 1.0166839 1.1647473 1.1694458 1.3300591 1.3680292 1.4152268 1.4237229 1.4335494 1.5571167 1.5972163 1.6169856 1.6287347 1.6474696 1.6735829 1.7187168 1.7541790 1.8236288 1.8533038 1.8554381 1.8866838 1.9701617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20595 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251410 -5.7251330 -3.2461976 -3.2461916 -3.2395530 -3.2395392 -3.2141010 -3.2140829 -1.9866060 -1.9864946 -1.9844305 -1.9840140 -1.9820521 -1.9820173 -1.9819292 -1.9817338 -1.9783884 -1.9782383 -1.9781747 -1.9779242 -1.9771117 -1.9768616 -1.9766347 -1.9762574 -1.9748443 -1.9743538 -1.9731124 -1.9727995 -0.3801242 -0.2037601 -0.1294426 -0.0978866 0.2233206 0.2802169 0.3353468 0.4028825 0.4066708 0.4209402 0.4484166 0.5139696 0.5224678 0.5399559 0.5754725 0.5788746 0.5904856 0.5973204 0.6505103 0.7380612 0.7479816 0.8347024 0.8583975 0.9789756 0.9848622 1.0168128 1.1650884 1.1687916 1.3294468 1.3672708 1.4146866 1.4235737 1.4328687 1.5571038 1.5978473 1.6171953 1.6286464 1.6478260 1.6738440 1.7190269 1.7545062 1.8241932 1.8527119 1.8566142 1.8880635 1.9696601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20650 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251404 -5.7251324 -3.2462046 -3.2461987 -3.2395523 -3.2395384 -3.2141004 -3.2140823 -1.9866013 -1.9864901 -1.9844324 -1.9840163 -1.9820459 -1.9820144 -1.9819276 -1.9817356 -1.9783900 -1.9782402 -1.9781765 -1.9779265 -1.9771113 -1.9768616 -1.9766325 -1.9762557 -1.9748437 -1.9743538 -1.9731118 -1.9727994 -0.3798525 -0.2035506 -0.1292184 -0.0976836 0.2236120 0.2804373 0.3353559 0.4029331 0.4068369 0.4203092 0.4485093 0.5137417 0.5222287 0.5399404 0.5753847 0.5788544 0.5903488 0.5972884 0.6503792 0.7374811 0.7479683 0.8341829 0.8576694 0.9789432 0.9846712 1.0169409 1.1654302 1.1681372 1.3288357 1.3665105 1.4141459 1.4234275 1.4321902 1.5570928 1.5984582 1.6174056 1.6285605 1.6481817 1.6741219 1.7193369 1.7548319 1.8247474 1.8521242 1.8577879 1.8894458 1.9691577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20705 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251399 -5.7251319 -3.2462117 -3.2462058 -3.2395515 -3.2395377 -3.2140997 -3.2140816 -1.9865967 -1.9864855 -1.9844343 -1.9840185 -1.9820397 -1.9820117 -1.9819256 -1.9817374 -1.9783916 -1.9782422 -1.9781783 -1.9779287 -1.9771109 -1.9768616 -1.9766302 -1.9762539 -1.9748430 -1.9743537 -1.9731112 -1.9727994 -0.3795802 -0.2033408 -0.1289937 -0.0974801 0.2239040 0.2806581 0.3353648 0.4029835 0.4070026 0.4196767 0.4486022 0.5135123 0.5219879 0.5399248 0.5752977 0.5788341 0.5902115 0.5972569 0.6502498 0.7369037 0.7479551 0.8336649 0.8569431 0.9789107 0.9844786 1.0170682 1.1657726 1.1674826 1.3282259 1.3657483 1.4136050 1.4232842 1.4315137 1.5570836 1.5990487 1.6176165 1.6284773 1.6485368 1.6744168 1.7196469 1.7551562 1.8252915 1.8515406 1.8589590 1.8908308 1.9686545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20760 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251393 -5.7251313 -3.2462187 -3.2462128 -3.2395507 -3.2395369 -3.2140991 -3.2140810 -1.9865920 -1.9864809 -1.9844361 -1.9840208 -1.9820335 -1.9820094 -1.9819233 -1.9817392 -1.9783932 -1.9782442 -1.9781801 -1.9779310 -1.9771105 -1.9768615 -1.9766280 -1.9762522 -1.9748424 -1.9743536 -1.9731107 -1.9727993 -0.3793071 -0.2031306 -0.1287686 -0.0972762 0.2241967 0.2808791 0.3353733 0.4030339 0.4071677 0.4190428 0.4486951 0.5132811 0.5217454 0.5399092 0.5752114 0.5788139 0.5900738 0.5972261 0.6501223 0.7363288 0.7479418 0.8331486 0.8562186 0.9788780 0.9842843 1.0171948 1.1661157 1.1668278 1.3276175 1.3649841 1.4130639 1.4231437 1.4308394 1.5570761 1.5996184 1.6178281 1.6283966 1.6488912 1.6747289 1.7199569 1.7554792 1.8258254 1.8509613 1.8601273 1.8922184 1.9681504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20815 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251388 -5.7251308 -3.2462258 -3.2462199 -3.2395499 -3.2395361 -3.2140984 -3.2140804 -1.9865873 -1.9864764 -1.9844380 -1.9840231 -1.9820273 -1.9820074 -1.9819207 -1.9817409 -1.9783948 -1.9782462 -1.9781819 -1.9779332 -1.9771100 -1.9768615 -1.9766257 -1.9762505 -1.9748418 -1.9743536 -1.9731101 -1.9727993 -0.3790334 -0.2029200 -0.1285429 -0.0970719 0.2244901 0.2811004 0.3353817 0.4030842 0.4073324 0.4184075 0.4487883 0.5130483 0.5215010 0.5398936 0.5751257 0.5787935 0.5899356 0.5971959 0.6499964 0.7357565 0.7479287 0.8326339 0.8554960 0.9788452 0.9840885 1.0173205 1.1661729 1.1664593 1.3270104 1.3642181 1.4125225 1.4230062 1.4301673 1.5570703 1.6001669 1.6180402 1.6283187 1.6492449 1.6750583 1.7202668 1.7558009 1.8263488 1.8503863 1.8612927 1.8936084 1.9676453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20870 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251382 -5.7251302 -3.2462329 -3.2462270 -3.2395491 -3.2395354 -3.2140978 -3.2140798 -1.9865826 -1.9864718 -1.9844399 -1.9840254 -1.9820212 -1.9820057 -1.9819177 -1.9817427 -1.9783964 -1.9782482 -1.9781837 -1.9779355 -1.9771096 -1.9768615 -1.9766234 -1.9762487 -1.9748411 -1.9743535 -1.9731095 -1.9727992 -0.3787589 -0.2027091 -0.1283167 -0.0968672 0.2247840 0.2813220 0.3353897 0.4031344 0.4074966 0.4177708 0.4488815 0.5128139 0.5212549 0.5398780 0.5750408 0.5787732 0.5897969 0.5971663 0.6498723 0.7351869 0.7479155 0.8321208 0.8547751 0.9788122 0.9838910 1.0174454 1.1655179 1.1668036 1.3264047 1.3634503 1.4119809 1.4228714 1.4294972 1.5570663 1.6006940 1.6182531 1.6282436 1.6495980 1.6754051 1.7205767 1.7561212 1.8268618 1.8498156 1.8624551 1.8950010 1.9671392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20925 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251376 -5.7251297 -3.2462400 -3.2462341 -3.2395484 -3.2395346 -3.2140971 -3.2140791 -1.9865779 -1.9864672 -1.9844418 -1.9840276 -1.9820150 -1.9820044 -1.9819144 -1.9817445 -1.9783980 -1.9782501 -1.9781855 -1.9779377 -1.9771092 -1.9768614 -1.9766212 -1.9762470 -1.9748405 -1.9743535 -1.9731089 -1.9727992 -0.3784839 -0.2024979 -0.1280900 -0.0966621 0.2250787 0.2815439 0.3353975 0.4031845 0.4076602 0.4171327 0.4489749 0.5125779 0.5210070 0.5398624 0.5749566 0.5787528 0.5896578 0.5971374 0.6497498 0.7346199 0.7479024 0.8316093 0.8540562 0.9787791 0.9836918 1.0175695 1.1648627 1.1671485 1.3258003 1.3626806 1.4114393 1.4227395 1.4288294 1.5570638 1.6011995 1.6184665 1.6281715 1.6499504 1.6757694 1.7208866 1.7564403 1.8273643 1.8492494 1.8636142 1.8963960 1.9666320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20980 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251371 -5.7251292 -3.2462471 -3.2462412 -3.2395476 -3.2395338 -3.2140965 -3.2140785 -1.9865732 -1.9864627 -1.9844437 -1.9840299 -1.9820088 -1.9820033 -1.9819109 -1.9817462 -1.9783996 -1.9782521 -1.9781873 -1.9779400 -1.9771087 -1.9768614 -1.9766189 -1.9762452 -1.9748399 -1.9743534 -1.9731084 -1.9727991 -0.3782081 -0.2022863 -0.1278628 -0.0964565 0.2253739 0.2817661 0.3354050 0.4032345 0.4078233 0.4164933 0.4490685 0.5123402 0.5207574 0.5398468 0.5748730 0.5787324 0.5895181 0.5971092 0.6496291 0.7340556 0.7478893 0.8310995 0.8533390 0.9787457 0.9834910 1.0176928 1.1642075 1.1674940 1.3251974 1.3619092 1.4108975 1.4226103 1.4281637 1.5570630 1.6016830 1.6186806 1.6281023 1.6503021 1.6761512 1.7211964 1.7567582 1.8278562 1.8486877 1.8647700 1.8977934 1.9661235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21035 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251365 -5.7251286 -3.2462542 -3.2462483 -3.2395468 -3.2395331 -3.2140958 -3.2140779 -1.9865685 -1.9864581 -1.9844456 -1.9840322 -1.9820026 -1.9820026 -1.9819070 -1.9817479 -1.9784012 -1.9782541 -1.9781891 -1.9779423 -1.9771083 -1.9768614 -1.9766166 -1.9762435 -1.9748392 -1.9743534 -1.9731078 -1.9727990 -0.3779317 -0.2020744 -0.1276351 -0.0962505 0.2256699 0.2819885 0.3354123 0.4032844 0.4079858 0.4158526 0.4491622 0.5121009 0.5205060 0.5398311 0.5747902 0.5787119 0.5893780 0.5970815 0.6495100 0.7334939 0.7478762 0.8305914 0.8526238 0.9787122 0.9832886 1.0178152 1.1635522 1.1678402 1.3245959 1.3611361 1.4103557 1.4224839 1.4275002 1.5570638 1.6021445 1.6188953 1.6280363 1.6506531 1.6765504 1.7215062 1.7570749 1.8283373 1.8481306 1.8659222 1.8991931 1.9656138 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21090 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251360 -5.7251281 -3.2462613 -3.2462554 -3.2395460 -3.2395323 -3.2140952 -3.2140772 -1.9865638 -1.9864535 -1.9844475 -1.9840345 -1.9820020 -1.9819964 -1.9819029 -1.9817497 -1.9784028 -1.9782561 -1.9781909 -1.9779445 -1.9771079 -1.9768614 -1.9766143 -1.9762417 -1.9748386 -1.9743533 -1.9731072 -1.9727990 -0.3776546 -0.2018621 -0.1274069 -0.0960441 0.2259664 0.2822112 0.3354193 0.4033342 0.4081478 0.4152107 0.4492560 0.5118600 0.5202529 0.5398154 0.5747081 0.5786914 0.5892374 0.5970545 0.6493925 0.7329349 0.7478632 0.8300850 0.8519104 0.9786784 0.9830844 1.0179367 1.1628968 1.1681869 1.3239958 1.3603613 1.4098139 1.4223603 1.4268390 1.5570662 1.6025836 1.6191107 1.6279734 1.6510035 1.6769671 1.7218159 1.7573904 1.8288077 1.8475780 1.8670707 1.9005951 1.9651027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21145 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251354 -5.7251275 -3.2462684 -3.2462626 -3.2395452 -3.2395316 -3.2140945 -3.2140766 -1.9865591 -1.9864489 -1.9844494 -1.9840368 -1.9820017 -1.9819902 -1.9818985 -1.9817514 -1.9784044 -1.9782581 -1.9781927 -1.9779468 -1.9771074 -1.9768613 -1.9766120 -1.9762400 -1.9748380 -1.9743533 -1.9731066 -1.9727989 -0.3773768 -0.2016495 -0.1271782 -0.0958372 0.2262636 0.2824342 0.3354260 0.4033839 0.4083091 0.4145675 0.4493500 0.5116175 0.5199979 0.5397997 0.5746266 0.5786709 0.5890963 0.5970282 0.6492767 0.7323786 0.7478502 0.8295803 0.8511989 0.9786444 0.9828786 1.0180574 1.1622414 1.1685343 1.3233972 1.3595847 1.4092722 1.4222394 1.4261799 1.5570700 1.6030002 1.6193267 1.6279139 1.6513532 1.6774011 1.7221256 1.7577048 1.8292672 1.8470302 1.8682152 1.9019993 1.9645902 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21200 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251348 -5.7251270 -3.2462755 -3.2462697 -3.2395445 -3.2395308 -3.2140939 -3.2140760 -1.9865544 -1.9864443 -1.9844513 -1.9840391 -1.9820016 -1.9819840 -1.9818940 -1.9817531 -1.9784060 -1.9782601 -1.9781945 -1.9779490 -1.9771070 -1.9768613 -1.9766098 -1.9762382 -1.9748373 -1.9743532 -1.9731061 -1.9727988 -0.3770984 -0.2014365 -0.1269490 -0.0956299 0.2265614 0.2826574 0.3354324 0.4034335 0.4084698 0.4139230 0.4494441 0.5113734 0.5197413 0.5397840 0.5745459 0.5786503 0.5889547 0.5970025 0.6491625 0.7318250 0.7478372 0.8290773 0.8504893 0.9786102 0.9826712 1.0181772 1.1615861 1.1688823 1.3228001 1.3588065 1.4087305 1.4221212 1.4255231 1.5570753 1.6033943 1.6195433 1.6278579 1.6517023 1.6778525 1.7224352 1.7580181 1.8297159 1.8464872 1.8693557 1.9034057 1.9640761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21256 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251343 -5.7251264 -3.2462826 -3.2462768 -3.2395437 -3.2395300 -3.2140932 -3.2140753 -1.9865497 -1.9864397 -1.9844532 -1.9840413 -1.9820017 -1.9819779 -1.9818892 -1.9817548 -1.9784076 -1.9782621 -1.9781963 -1.9779513 -1.9771066 -1.9768613 -1.9766075 -1.9762365 -1.9748367 -1.9743531 -1.9731055 -1.9727988 -0.3768193 -0.2012232 -0.1267192 -0.0954223 0.2268599 0.2828809 0.3354386 0.4034831 0.4086300 0.4132774 0.4495384 0.5111276 0.5194829 0.5397682 0.5744659 0.5786297 0.5888126 0.5969774 0.6490499 0.7312740 0.7478243 0.8285761 0.8497816 0.9785757 0.9824620 1.0182962 1.1609307 1.1692309 1.3222045 1.3580267 1.4081889 1.4220057 1.4248685 1.5570821 1.6037657 1.6197605 1.6278054 1.6520506 1.6783209 1.7227448 1.7583303 1.8301535 1.8459490 1.8704919 1.9048142 1.9635605 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21311 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251337 -5.7251259 -3.2462898 -3.2462840 -3.2395429 -3.2395293 -3.2140926 -3.2140747 -1.9865450 -1.9864351 -1.9844551 -1.9840436 -1.9820019 -1.9819717 -1.9818844 -1.9817565 -1.9784092 -1.9782641 -1.9781981 -1.9779535 -1.9771061 -1.9768613 -1.9766052 -1.9762347 -1.9748360 -1.9743531 -1.9731049 -1.9727987 -0.3765395 -0.2010096 -0.1264890 -0.0952141 0.2271590 0.2831046 0.3354445 0.4035325 0.4087894 0.4126306 0.4496328 0.5108804 0.5192227 0.5397524 0.5743865 0.5786090 0.5886700 0.5969530 0.6489389 0.7307258 0.7478114 0.8280766 0.8490758 0.9785409 0.9822511 1.0184142 1.1602753 1.1695801 1.3216104 1.3572453 1.4076475 1.4218928 1.4242161 1.5570903 1.6041143 1.6199784 1.6277566 1.6523983 1.6788063 1.7230543 1.7586415 1.8305802 1.8454158 1.8716236 1.9062248 1.9630432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21366 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251331 -5.7251253 -3.2462969 -3.2462911 -3.2395421 -3.2395285 -3.2140919 -3.2140741 -1.9865403 -1.9864306 -1.9844571 -1.9840459 -1.9820023 -1.9819656 -1.9818793 -1.9817582 -1.9784108 -1.9782661 -1.9781999 -1.9779558 -1.9771057 -1.9768612 -1.9766029 -1.9762329 -1.9748354 -1.9743530 -1.9731043 -1.9727987 -0.3762591 -0.2007957 -0.1262583 -0.0950056 0.2274588 0.2833285 0.3354501 0.4035818 0.4089482 0.4119827 0.4497273 0.5106315 0.5189608 0.5397366 0.5743079 0.5785883 0.5885270 0.5969292 0.6488294 0.7301803 0.7477985 0.8275789 0.8483720 0.9785057 0.9820385 1.0185313 1.1596200 1.1699299 1.3210179 1.3564623 1.4071063 1.4217826 1.4235660 1.5570999 1.6044403 1.6201969 1.6277116 1.6527453 1.6793084 1.7233638 1.7589517 1.8309958 1.8448875 1.8727506 1.9076375 1.9625242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21421 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251326 -5.7251247 -3.2463041 -3.2462983 -3.2395413 -3.2395277 -3.2140913 -3.2140734 -1.9865356 -1.9864260 -1.9844590 -1.9840482 -1.9820028 -1.9819594 -1.9818742 -1.9817598 -1.9784124 -1.9782680 -1.9782017 -1.9779581 -1.9771053 -1.9768612 -1.9766006 -1.9762312 -1.9748347 -1.9743530 -1.9731037 -1.9727986 -0.3759780 -0.2005814 -0.1260271 -0.0947967 0.2277592 0.2835527 0.3354554 0.4036310 0.4091063 0.4113337 0.4498220 0.5103810 0.5186971 0.5397207 0.5742299 0.5785676 0.5883834 0.5969060 0.6487215 0.7296375 0.7477856 0.8270829 0.8476701 0.9784703 0.9818243 1.0186475 1.1589648 1.1702803 1.3204269 1.3556778 1.4065654 1.4216750 1.4229182 1.5571108 1.6047435 1.6204160 1.6276704 1.6530915 1.6798270 1.7236733 1.7592609 1.8314003 1.8443644 1.8738728 1.9090522 1.9620034 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21476 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251320 -5.7251242 -3.2463112 -3.2463054 -3.2395405 -3.2395270 -3.2140906 -3.2140728 -1.9865308 -1.9864214 -1.9844609 -1.9840505 -1.9820033 -1.9819533 -1.9818689 -1.9817615 -1.9784140 -1.9782700 -1.9782035 -1.9779603 -1.9771048 -1.9768612 -1.9765983 -1.9762294 -1.9748341 -1.9743529 -1.9731031 -1.9727985 -0.3756962 -0.2003668 -0.1257954 -0.0945873 0.2280602 0.2837770 0.3354604 0.4036801 0.4092637 0.4106836 0.4499168 0.5101290 0.5184317 0.5397048 0.5741526 0.5785468 0.5882394 0.5968835 0.6486151 0.7290975 0.7477728 0.8265888 0.8469701 0.9784346 0.9816083 1.0187628 1.1583097 1.1706312 1.3198376 1.3548918 1.4060247 1.4215700 1.4222727 1.5571231 1.6050241 1.6206358 1.6276332 1.6534371 1.6803618 1.7239826 1.7595691 1.8317937 1.8438465 1.8749898 1.9104688 1.9614807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21531 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251314 -5.7251236 -3.2463184 -3.2463126 -3.2395398 -3.2395262 -3.2140899 -3.2140722 -1.9865261 -1.9864168 -1.9844628 -1.9840528 -1.9820040 -1.9819472 -1.9818636 -1.9817631 -1.9784156 -1.9782720 -1.9782053 -1.9779626 -1.9771044 -1.9768612 -1.9765959 -1.9762276 -1.9748334 -1.9743529 -1.9731026 -1.9727985 -0.3754138 -0.2001518 -0.1255632 -0.0943776 0.2283618 0.2840016 0.3354652 0.4037290 0.4094204 0.4100325 0.4500117 0.5098755 0.5181646 0.5396889 0.5740760 0.5785260 0.5880949 0.5968617 0.6485102 0.7285601 0.7477600 0.8260965 0.8462721 0.9783985 0.9813905 1.0188771 1.1576546 1.1709828 1.3192498 1.3541042 1.4054844 1.4214676 1.4216295 1.5571366 1.6052820 1.6208561 1.6276001 1.6537820 1.6809124 1.7242919 1.7598764 1.8321758 1.8433338 1.8761015 1.9118873 1.9609560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21586 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251309 -5.7251231 -3.2463255 -3.2463198 -3.2395390 -3.2395254 -3.2140893 -3.2140715 -1.9865214 -1.9864122 -1.9844647 -1.9840551 -1.9820048 -1.9819411 -1.9818581 -1.9817647 -1.9784172 -1.9782740 -1.9782071 -1.9779648 -1.9771039 -1.9768611 -1.9765936 -1.9762258 -1.9748328 -1.9743528 -1.9731020 -1.9727984 -0.3751306 -0.1999366 -0.1253305 -0.0941674 0.2286641 0.2842264 0.3354697 0.4037779 0.4093804 0.4095764 0.4501068 0.5096204 0.5178957 0.5396730 0.5740001 0.5785052 0.5879499 0.5968405 0.6484069 0.7280256 0.7477472 0.8256060 0.8455761 0.9783621 0.9811711 1.0189905 1.1569997 1.1713350 1.3186637 1.3533152 1.4049443 1.4209885 1.4213677 1.5571514 1.6055175 1.6210771 1.6275711 1.6541262 1.6814786 1.7246011 1.7601828 1.8325468 1.8428266 1.8772076 1.9133078 1.9604294 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21641 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251303 -5.7251225 -3.2463327 -3.2463269 -3.2395382 -3.2395246 -3.2140886 -3.2140709 -1.9865167 -1.9864075 -1.9844666 -1.9840574 -1.9820056 -1.9819350 -1.9818526 -1.9817662 -1.9784188 -1.9782760 -1.9782089 -1.9779671 -1.9771035 -1.9768611 -1.9765913 -1.9762241 -1.9748321 -1.9743528 -1.9731014 -1.9727983 -0.3748469 -0.1997210 -0.1250973 -0.0939568 0.2289670 0.2844514 0.3354738 0.4038266 0.4087272 0.4097316 0.4502020 0.5093638 0.5176251 0.5396569 0.5739248 0.5784843 0.5878043 0.5968199 0.6483050 0.7274938 0.7477344 0.8251174 0.8448820 0.9783253 0.9809499 1.0191029 1.1563449 1.1716878 1.3180792 1.3525248 1.4044047 1.4203499 1.4212704 1.5571675 1.6057308 1.6212987 1.6275464 1.6544697 1.6820600 1.7249103 1.7604883 1.8329066 1.8423248 1.8783079 1.9147300 1.9599006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21696 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251297 -5.7251220 -3.2463398 -3.2463336 -3.2395373 -3.2395237 -3.2140876 -3.2140700 -1.9864883 -1.9863931 -1.9844603 -1.9840525 -1.9820032 -1.9819244 -1.9818469 -1.9817626 -1.9783774 -1.9782770 -1.9781970 -1.9779625 -1.9770838 -1.9768577 -1.9765594 -1.9762163 -1.9747991 -1.9743526 -1.9731005 -1.9727976 -0.3745624 -0.1995051 -0.1248636 -0.0937458 0.2292706 0.2846766 0.3354778 0.4038757 0.4080731 0.4098860 0.4502985 0.5091065 0.5173538 0.5396422 0.5738504 0.5784666 0.5876646 0.5968060 0.6482053 0.7269648 0.7477218 0.8246312 0.8441901 0.9782888 0.9807273 1.0192186 1.1556905 1.1720422 1.3174965 1.3517332 1.4038658 1.4197140 1.4211767 1.5571863 1.6059219 1.6215234 1.6275326 1.6548130 1.6826562 1.7252321 1.7607930 1.8332623 1.8418289 1.8794032 1.9161598 1.9593727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10160.707 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21751 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251292 -5.7251214 -3.2463470 -3.2463408 -3.2395365 -3.2395230 -3.2140869 -3.2140694 -1.9864836 -1.9863885 -1.9844622 -1.9840548 -1.9820041 -1.9819183 -1.9818413 -1.9817642 -1.9783789 -1.9782790 -1.9781988 -1.9779647 -1.9770834 -1.9768577 -1.9765572 -1.9762145 -1.9747985 -1.9743526 -1.9730999 -1.9727975 -0.3742773 -0.1992889 -0.1246294 -0.0935344 0.2295747 0.2849019 0.3354814 0.4039242 0.4074181 0.4100396 0.4503940 0.5088468 0.5170798 0.5396262 0.5737765 0.5784456 0.5875181 0.5967867 0.6481064 0.7264386 0.7477091 0.8241463 0.8435000 0.9782512 0.9805026 1.0193290 1.1550360 1.1723962 1.3169154 1.3509400 1.4033271 1.4190801 1.4210844 1.5572047 1.6060912 1.6217462 1.6275164 1.6551550 1.6832668 1.7255411 1.7610969 1.8335995 1.8413383 1.8804911 1.9175855 1.9588395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21806 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251285 -5.7251209 -3.2463523 -3.2463480 -3.2395355 -3.2395222 -3.2140860 -3.2140663 -1.9865002 -1.9864149 -1.9844911 -1.9840879 -1.9819961 -1.9819254 -1.9818710 -1.9817658 -1.9784071 -1.9782762 -1.9781770 -1.9779609 -1.9770795 -1.9768541 -1.9765548 -1.9762129 -1.9747982 -1.9743293 -1.9731041 -1.9728066 -0.3739916 -0.1990721 -0.1243948 -0.0933225 0.2298795 0.2851278 0.3354843 0.4039757 0.4067622 0.4101905 0.4504942 0.5085847 0.5168153 0.5396049 0.5737059 0.5784264 0.5873710 0.5967697 0.6480077 0.7259146 0.7476981 0.8236801 0.8428116 0.9782125 0.9802758 1.0194378 1.1543801 1.1727525 1.3163333 1.3501379 1.4027838 1.4184438 1.4209935 1.5572203 1.6062375 1.6219694 1.6274942 1.6554962 1.6838932 1.7258493 1.7613985 1.8339250 1.8408509 1.8815728 1.9190109 1.9582999 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4354.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21861 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251279 -5.7251203 -3.2463595 -3.2463552 -3.2395347 -3.2395215 -3.2140854 -3.2140657 -1.9864955 -1.9864104 -1.9844931 -1.9840903 -1.9819974 -1.9819194 -1.9818650 -1.9817672 -1.9784087 -1.9782782 -1.9781789 -1.9779632 -1.9770791 -1.9768541 -1.9765525 -1.9762111 -1.9747976 -1.9743294 -1.9731035 -1.9728065 -0.3737051 -0.1988553 -0.1241596 -0.0931103 0.2301849 0.2853535 0.3354873 0.4040240 0.4061054 0.4103424 0.4505899 0.5083221 0.5165377 0.5395887 0.5736333 0.5784054 0.5872235 0.5967517 0.6479116 0.7253939 0.7476854 0.8231990 0.8421255 0.9781741 0.9800476 1.0195462 1.1537261 1.1731076 1.3157556 1.3493419 1.4022462 1.4178146 1.4209061 1.5572409 1.6063639 1.6221935 1.6274867 1.6558367 1.6845311 1.7261580 1.7617007 1.8342398 1.8403720 1.8826474 1.9204400 1.9577622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21916 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251273 -5.7251198 -3.2463667 -3.2463624 -3.2395339 -3.2395207 -3.2140847 -3.2140651 -1.9864908 -1.9864059 -1.9844951 -1.9840927 -1.9819986 -1.9819134 -1.9818591 -1.9817687 -1.9784104 -1.9782802 -1.9781809 -1.9779655 -1.9770787 -1.9768541 -1.9765503 -1.9762094 -1.9747970 -1.9743294 -1.9731030 -1.9728065 -0.3734180 -0.1986381 -0.1239240 -0.0928976 0.2304909 0.2855793 0.3354900 0.4040721 0.4054477 0.4104935 0.4506858 0.5080580 0.5162584 0.5395724 0.5735614 0.5783843 0.5870755 0.5967343 0.6478169 0.7248760 0.7476727 0.8227197 0.8414415 0.9781352 0.9798176 1.0196536 1.1530723 1.1734633 1.3151796 1.3485446 1.4017090 1.4171878 1.4208212 1.5572626 1.6064694 1.6224183 1.6274836 1.6561766 1.6851821 1.7264667 1.7620022 1.8345433 1.8398990 1.8837148 1.9218707 1.9572220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21971 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251268 -5.7251192 -3.2463739 -3.2463696 -3.2395332 -3.2395199 -3.2140841 -3.2140645 -1.9864860 -1.9864014 -1.9844970 -1.9840952 -1.9819999 -1.9819075 -1.9818531 -1.9817701 -1.9784120 -1.9782822 -1.9781828 -1.9779678 -1.9770783 -1.9768541 -1.9765480 -1.9762076 -1.9747964 -1.9743294 -1.9731024 -1.9728064 -0.3731303 -0.1984207 -0.1236879 -0.0926846 0.2307976 0.2858052 0.3354924 0.4041201 0.4047893 0.4106436 0.4507818 0.5077924 0.5159775 0.5395561 0.5734901 0.5783632 0.5869270 0.5967175 0.6477236 0.7243609 0.7476601 0.8222424 0.8407595 0.9780959 0.9795858 1.0197600 1.1524188 1.1738196 1.3146054 1.3477460 1.4011725 1.4165634 1.4207387 1.5572853 1.6065542 1.6226436 1.6274847 1.6565157 1.6858456 1.7267753 1.7623029 1.8348355 1.8394322 1.8847748 1.9233029 1.9566794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22026 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251262 -5.7251186 -3.2463811 -3.2463768 -3.2395324 -3.2395191 -3.2140834 -3.2140638 -1.9864813 -1.9863969 -1.9844990 -1.9840976 -1.9820012 -1.9819016 -1.9818471 -1.9817715 -1.9784136 -1.9782842 -1.9781848 -1.9779701 -1.9770779 -1.9768541 -1.9765458 -1.9762059 -1.9747958 -1.9743294 -1.9731018 -1.9728064 -0.3728419 -0.1982030 -0.1234512 -0.0924712 0.2311048 0.2860313 0.3354945 0.4041301 0.4041680 0.4107929 0.4508779 0.5075255 0.5156948 0.5395398 0.5734194 0.5783421 0.5867779 0.5967014 0.6476317 0.7238487 0.7476475 0.8217670 0.8400796 0.9780561 0.9793522 1.0198653 1.1517655 1.1741765 1.3140330 1.3469461 1.4006367 1.4159413 1.4206586 1.5573091 1.6066188 1.6228696 1.6274902 1.6568540 1.6865210 1.7270837 1.7626030 1.8351166 1.8389716 1.8858271 1.9247366 1.9561344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22081 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251256 -5.7251181 -3.2463883 -3.2463840 -3.2395316 -3.2395184 -3.2140828 -3.2140632 -1.9864766 -1.9863923 -1.9845010 -1.9841000 -1.9820026 -1.9818958 -1.9818411 -1.9817727 -1.9784153 -1.9782863 -1.9781867 -1.9779724 -1.9770775 -1.9768541 -1.9765435 -1.9762041 -1.9747951 -1.9743294 -1.9731012 -1.9728064 -0.3725528 -0.1979850 -0.1232141 -0.0922573 0.2314126 0.2862575 0.3354963 0.4034701 0.4042157 0.4109412 0.4509742 0.5072571 0.5154105 0.5395234 0.5733495 0.5783210 0.5866284 0.5966859 0.6475412 0.7233392 0.7476349 0.8212936 0.8394017 0.9780158 0.9791168 1.0199696 1.1511125 1.1745339 1.3134623 1.3461450 1.4001015 1.4153217 1.4205809 1.5573338 1.6066636 1.6230962 1.6274999 1.6571916 1.6872079 1.7273920 1.7629023 1.8353865 1.8385173 1.8868714 1.9261718 1.9555868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22137 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251251 -5.7251175 -3.2463955 -3.2463912 -3.2395308 -3.2395176 -3.2140821 -3.2140626 -1.9864719 -1.9863878 -1.9845030 -1.9841025 -1.9820040 -1.9818900 -1.9818350 -1.9817739 -1.9784169 -1.9782883 -1.9781887 -1.9779747 -1.9770771 -1.9768542 -1.9765413 -1.9762023 -1.9747945 -1.9743294 -1.9731006 -1.9728063 -0.3722630 -0.1977666 -0.1229766 -0.0920431 0.2317211 0.2864838 0.3354977 0.4028094 0.4042633 0.4110886 0.4510706 0.5069873 0.5151244 0.5395069 0.5732802 0.5782998 0.5864783 0.5966711 0.6474520 0.7228326 0.7476223 0.8208221 0.8387259 0.9779750 0.9788796 1.0200728 1.1504598 1.1748919 1.3128935 1.3453426 1.3995670 1.4147045 1.4205055 1.5573594 1.6066889 1.6233233 1.6275138 1.6575284 1.6879057 1.7277002 1.7632009 1.8356453 1.8380695 1.8879073 1.9276085 1.9550366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22192 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251245 -5.7251170 -3.2464027 -3.2463984 -3.2395300 -3.2395168 -3.2140814 -3.2140619 -1.9864672 -1.9863833 -1.9845050 -1.9841049 -1.9820053 -1.9818844 -1.9818290 -1.9817751 -1.9784186 -1.9782903 -1.9781906 -1.9779770 -1.9770767 -1.9768542 -1.9765390 -1.9762005 -1.9747939 -1.9743295 -1.9731001 -1.9728063 -0.3719726 -0.1975480 -0.1227385 -0.0918285 0.2320302 0.2867102 0.3354989 0.4021481 0.4043108 0.4112349 0.4511671 0.5067161 0.5148367 0.5394904 0.5732115 0.5782786 0.5863278 0.5966568 0.6473641 0.7223288 0.7476098 0.8203526 0.8380522 0.9779338 0.9786406 1.0201749 1.1498075 1.1752505 1.3123265 1.3445391 1.3990333 1.4140897 1.4204325 1.5573860 1.6066953 1.6235512 1.6275318 1.6578645 1.6886140 1.7280082 1.7634989 1.8358930 1.8376283 1.8889346 1.9290465 1.9544839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22247 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251239 -5.7251164 -3.2464100 -3.2464057 -3.2395292 -3.2395160 -3.2140808 -3.2140613 -1.9864624 -1.9863788 -1.9845070 -1.9841073 -1.9820067 -1.9818788 -1.9818229 -1.9817760 -1.9784202 -1.9782923 -1.9781926 -1.9779793 -1.9770762 -1.9768542 -1.9765367 -1.9761988 -1.9747933 -1.9743295 -1.9730995 -1.9728062 -0.3716816 -0.1973291 -0.1224999 -0.0916135 0.2323399 0.2869367 0.3354998 0.4014861 0.4043581 0.4113803 0.4512638 0.5064435 0.5145473 0.5394738 0.5731434 0.5782573 0.5861767 0.5966432 0.6472776 0.7218278 0.7475972 0.8198850 0.8373806 0.9778920 0.9783998 1.0202759 1.1491555 1.1756097 1.3117613 1.3437344 1.3985004 1.4134773 1.4203618 1.5574135 1.6066832 1.6237796 1.6275539 1.6581997 1.6893320 1.7283161 1.7637962 1.8361296 1.8371938 1.8899529 1.9304858 1.9539285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22302 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251234 -5.7251159 -3.2464172 -3.2464129 -3.2395284 -3.2395153 -3.2140801 -3.2140607 -1.9864577 -1.9863743 -1.9845090 -1.9841098 -1.9820081 -1.9818734 -1.9818168 -1.9817769 -1.9784218 -1.9782943 -1.9781945 -1.9779816 -1.9770758 -1.9768542 -1.9765344 -1.9761970 -1.9747927 -1.9743295 -1.9730989 -1.9728062 -0.3713898 -0.1971099 -0.1222609 -0.0913980 0.2326501 0.2871632 0.3355003 0.4008234 0.4044053 0.4115246 0.4513605 0.5061696 0.5142563 0.5394571 0.5730760 0.5782360 0.5860251 0.5966303 0.6471924 0.7213297 0.7475847 0.8194195 0.8367111 0.9778496 0.9781571 1.0203758 1.1485038 1.1759694 1.3111981 1.3429285 1.3979683 1.4128674 1.4202935 1.5574418 1.6066531 1.6240086 1.6275799 1.6585342 1.6900593 1.7286237 1.7640929 1.8363552 1.8367662 1.8909619 1.9319265 1.9533704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22357 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251228 -5.7251153 -3.2464244 -3.2464201 -3.2395276 -3.2395145 -3.2140794 -3.2140600 -1.9864530 -1.9863697 -1.9845109 -1.9841122 -1.9820095 -1.9818682 -1.9818107 -1.9817776 -1.9784235 -1.9782963 -1.9781965 -1.9779839 -1.9770754 -1.9768542 -1.9765322 -1.9761952 -1.9747921 -1.9743295 -1.9730983 -1.9728061 -0.3710975 -0.1968904 -0.1220214 -0.0911822 0.2329610 0.2873898 0.3355006 0.4001602 0.4044523 0.4116679 0.4514574 0.5058943 0.5139635 0.5394404 0.5730093 0.5782147 0.5858730 0.5966179 0.6471084 0.7208344 0.7475722 0.8189560 0.8360437 0.9778068 0.9779127 1.0204746 1.1478525 1.1763297 1.3106367 1.3421215 1.3974370 1.4122600 1.4202274 1.5574710 1.6066054 1.6242383 1.6276098 1.6588679 1.6907954 1.7289312 1.7643890 1.8363456 1.8365698 1.8919612 1.9333684 1.9528097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22412 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251222 -5.7251147 -3.2464316 -3.2464274 -3.2395268 -3.2395137 -3.2140788 -3.2140594 -1.9864482 -1.9863652 -1.9845129 -1.9841146 -1.9820109 -1.9818631 -1.9818045 -1.9817781 -1.9784251 -1.9782983 -1.9781984 -1.9779862 -1.9770750 -1.9768542 -1.9765299 -1.9761934 -1.9747915 -1.9743295 -1.9730977 -1.9728061 -0.3708044 -0.1966707 -0.1217814 -0.0909660 0.2332725 0.2876165 0.3355005 0.3994964 0.4044991 0.4118100 0.4515544 0.5056177 0.5136692 0.5394236 0.5729431 0.5781934 0.5857205 0.5966062 0.6470258 0.7203419 0.7475598 0.8184944 0.8353784 0.9776664 0.9777633 1.0205723 1.1472016 1.1766905 1.3100772 1.3413134 1.3969066 1.4116551 1.4201636 1.5575010 1.6065406 1.6244685 1.6276434 1.6592008 1.6915396 1.7292385 1.7646845 1.8359322 1.8367735 1.8929505 1.9348115 1.9522462 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22467 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251216 -5.7251142 -3.2464389 -3.2464346 -3.2395260 -3.2395129 -3.2140781 -3.2140588 -1.9864435 -1.9863607 -1.9845149 -1.9841171 -1.9820124 -1.9818583 -1.9817984 -1.9817784 -1.9784268 -1.9783003 -1.9782004 -1.9779885 -1.9770746 -1.9768542 -1.9765276 -1.9761917 -1.9747908 -1.9743296 -1.9730971 -1.9728061 -0.3705107 -0.1964506 -0.1215409 -0.0907494 0.2335846 0.2878432 0.3355001 0.3988321 0.4045458 0.4119511 0.4516516 0.5053399 0.5133731 0.5394067 0.5728776 0.5781720 0.5855674 0.5965951 0.6469444 0.7198523 0.7475473 0.8180349 0.8347152 0.9774183 0.9777193 1.0206689 1.1465511 1.1770519 1.3095196 1.3405041 1.3963772 1.4110526 1.4201020 1.5575318 1.6064593 1.6246994 1.6276806 1.6595329 1.6922913 1.7295457 1.7649795 1.8355261 1.8369663 1.8939293 1.9362557 1.9516800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22522 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251211 -5.7251136 -3.2464461 -3.2464419 -3.2395252 -3.2395122 -3.2140775 -3.2140581 -1.9864388 -1.9863561 -1.9845169 -1.9841195 -1.9820138 -1.9818538 -1.9817922 -1.9817783 -1.9784284 -1.9783024 -1.9782023 -1.9779908 -1.9770742 -1.9768542 -1.9765253 -1.9761899 -1.9747902 -1.9743296 -1.9730965 -1.9728060 -0.3702164 -0.1962303 -0.1213000 -0.0905324 0.2338973 0.2880699 0.3354994 0.3981673 0.4045924 0.4120910 0.4517488 0.5050607 0.5130754 0.5393897 0.5728127 0.5781506 0.5854137 0.5965847 0.6468643 0.7193656 0.7475349 0.8175775 0.8340542 0.9771683 0.9776748 1.0207643 1.1459010 1.1774139 1.3089639 1.3396939 1.3958487 1.4104526 1.4200427 1.5575633 1.6063619 1.6249309 1.6277213 1.6598642 1.6930501 1.7298525 1.7652739 1.8351274 1.8371484 1.8948974 1.9377011 1.9511111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22577 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251205 -5.7251131 -3.2464534 -3.2464491 -3.2395244 -3.2395114 -3.2140768 -3.2140575 -1.9864340 -1.9863516 -1.9845189 -1.9841220 -1.9820153 -1.9818496 -1.9817861 -1.9817779 -1.9784300 -1.9783044 -1.9782043 -1.9779931 -1.9770737 -1.9768543 -1.9765230 -1.9761881 -1.9747896 -1.9743296 -1.9730959 -1.9728060 -0.3699214 -0.1960097 -0.1210586 -0.0903150 0.2342106 0.2882966 0.3354984 0.3975020 0.4046388 0.4122298 0.4518462 0.5047803 0.5127761 0.5393727 0.5727484 0.5781291 0.5852596 0.5965748 0.6467854 0.7188817 0.7475225 0.8171221 0.8333953 0.9769165 0.9776296 1.0208585 1.1452514 1.1777764 1.3084103 1.3388825 1.3953211 1.4098552 1.4199856 1.5575955 1.6062490 1.6251630 1.6277654 1.6601946 1.6938152 1.7301592 1.7655677 1.8347364 1.8373197 1.8958542 1.9391475 1.9505394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22632 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251199 -5.7251125 -3.2464606 -3.2464564 -3.2395236 -3.2395106 -3.2140761 -3.2140568 -1.9864293 -1.9863471 -1.9845209 -1.9841244 -1.9820167 -1.9818458 -1.9817799 -1.9817771 -1.9784317 -1.9783064 -1.9782062 -1.9779954 -1.9770733 -1.9768543 -1.9765207 -1.9761863 -1.9747890 -1.9743296 -1.9730953 -1.9728059 -0.3696257 -0.1957889 -0.1208167 -0.0900973 0.2345245 0.2885233 0.3354970 0.3968364 0.4046850 0.4123674 0.4519437 0.5044987 0.5124752 0.5393556 0.5726848 0.5781077 0.5851050 0.5965656 0.6467078 0.7184007 0.7475101 0.8166687 0.8327386 0.9766628 0.9775838 1.0209515 1.1446022 1.1781394 1.3078585 1.3380702 1.3947946 1.4092602 1.4199307 1.5576284 1.6061210 1.6253957 1.6278127 1.6605242 1.6945863 1.7304657 1.7658611 1.8343532 1.8374805 1.8967995 1.9405950 1.9499649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22687 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251194 -5.7251119 -3.2464678 -3.2464636 -3.2395228 -3.2395098 -3.2140755 -3.2140562 -1.9864245 -1.9863425 -1.9845229 -1.9841268 -1.9820182 -1.9818425 -1.9817759 -1.9817737 -1.9784333 -1.9783084 -1.9782082 -1.9779977 -1.9770729 -1.9768543 -1.9765184 -1.9761845 -1.9747883 -1.9743296 -1.9730947 -1.9728059 -0.3693294 -0.1955677 -0.1205743 -0.0898791 0.2348390 0.2887500 0.3354954 0.3961703 0.4047311 0.4125037 0.4520413 0.5042159 0.5121726 0.5393384 0.5726217 0.5780862 0.5849498 0.5965570 0.6466313 0.7179226 0.7474978 0.8162174 0.8320841 0.9764073 0.9775374 1.0210434 1.1439535 1.1785031 1.3073088 1.3372568 1.3942692 1.4086678 1.4198780 1.5576620 1.6059783 1.6256290 1.6278632 1.6608530 1.6953626 1.7307718 1.7661539 1.8339779 1.8376306 1.8977328 1.9420434 1.9493876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22742 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251188 -5.7251114 -3.2464751 -3.2464709 -3.2395220 -3.2395090 -3.2140748 -3.2140556 -1.9864198 -1.9863380 -1.9845248 -1.9841293 -1.9820196 -1.9818396 -1.9817741 -1.9817675 -1.9784350 -1.9783104 -1.9782101 -1.9780000 -1.9770725 -1.9768543 -1.9765161 -1.9761827 -1.9747877 -1.9743296 -1.9730942 -1.9728058 -0.3690324 -0.1953463 -0.1203315 -0.0896606 0.2351540 0.2889767 0.3354933 0.3955039 0.4047770 0.4126388 0.4521390 0.5039318 0.5118684 0.5393211 0.5725592 0.5780647 0.5847942 0.5965490 0.6465561 0.7174473 0.7474854 0.8157682 0.8314318 0.9761499 0.9774903 1.0211341 1.1433052 1.1788672 1.3067611 1.3364425 1.3937448 1.4080779 1.4198274 1.5576962 1.6058216 1.6258629 1.6279167 1.6611809 1.6961436 1.7310778 1.7664463 1.8336108 1.8377703 1.8986537 1.9434928 1.9488075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10160.707 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22797 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251182 -5.7251108 -3.2464824 -3.2464781 -3.2395212 -3.2395083 -3.2140741 -3.2140549 -1.9864151 -1.9863335 -1.9845268 -1.9841317 -1.9820211 -1.9818373 -1.9817719 -1.9817613 -1.9784366 -1.9783124 -1.9782121 -1.9780023 -1.9770721 -1.9768543 -1.9765138 -1.9761809 -1.9747871 -1.9743297 -1.9730936 -1.9728058 -0.3687348 -0.1951247 -0.1200882 -0.0894416 0.2354697 0.2892033 0.3354910 0.3948371 0.4048228 0.4127727 0.4522369 0.5036467 0.5115626 0.5393037 0.5724974 0.5780431 0.5846380 0.5965416 0.6464821 0.7169749 0.7474731 0.8153211 0.8307816 0.9758906 0.9774427 1.0212236 1.1426575 1.1792319 1.3062154 1.3356272 1.3932215 1.4074906 1.4197790 1.5577310 1.6056512 1.6260975 1.6279731 1.6615080 1.6969287 1.7313834 1.7667382 1.8332520 1.8378997 1.8995618 1.9449430 1.9482247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10160.707 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22852 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251176 -5.7251102 -3.2464896 -3.2464854 -3.2395204 -3.2395075 -3.2140735 -3.2140543 -1.9864103 -1.9863289 -1.9845288 -1.9841342 -1.9820226 -1.9818355 -1.9817691 -1.9817551 -1.9784382 -1.9783145 -1.9782140 -1.9780046 -1.9770716 -1.9768543 -1.9765115 -1.9761791 -1.9747865 -1.9743297 -1.9730930 -1.9728057 -0.3684365 -0.1949028 -0.1198444 -0.0892223 0.2357859 0.2894299 0.3354884 0.3941701 0.4048683 0.4129052 0.4523348 0.5033603 0.5112552 0.5392862 0.5724361 0.5780215 0.5844813 0.5965348 0.6464092 0.7165054 0.7474608 0.8148761 0.8301336 0.9756295 0.9773943 1.0213119 1.1420102 1.1795972 1.3056717 1.3348110 1.3926994 1.4069058 1.4197328 1.5577664 1.6054676 1.6263326 1.6280322 1.6618342 1.6977174 1.7316888 1.7670296 1.8329016 1.8380187 1.9004566 1.9463941 1.9476391 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22907 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251171 -5.7251097 -3.2464969 -3.2464927 -3.2395196 -3.2395067 -3.2140728 -3.2140537 -1.9864056 -1.9863244 -1.9845308 -1.9841366 -1.9820240 -1.9818343 -1.9817657 -1.9817489 -1.9784399 -1.9783165 -1.9782160 -1.9780069 -1.9770712 -1.9768543 -1.9765091 -1.9761773 -1.9747858 -1.9743297 -1.9730924 -1.9728057 -0.3681376 -0.1946806 -0.1196002 -0.0890027 0.2361028 0.2896563 0.3354854 0.3935029 0.4049137 0.4130364 0.4524329 0.5030729 0.5109463 0.5392686 0.5723754 0.5779999 0.5843241 0.5965287 0.6463376 0.7160388 0.7474485 0.8144332 0.8294879 0.9753664 0.9773453 1.0213989 1.1413635 1.1799629 1.3051301 1.3339938 1.3921784 1.4063236 1.4196887 1.5578024 1.6052712 1.6265684 1.6280940 1.6621595 1.6985091 1.7319938 1.7673205 1.8325600 1.8381276 1.9013377 1.9470507 1.9478460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10160.707 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3386.902 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22963 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251165 -5.7251091 -3.2465042 -3.2465000 -3.2395188 -3.2395059 -3.2140721 -3.2140530 -1.9864008 -1.9863199 -1.9845328 -1.9841391 -1.9820255 -1.9818334 -1.9817620 -1.9817427 -1.9784415 -1.9783185 -1.9782179 -1.9780092 -1.9770708 -1.9768544 -1.9765068 -1.9761755 -1.9747852 -1.9743297 -1.9730918 -1.9728057 -0.3678380 -0.1944582 -0.1193554 -0.0887826 0.2364202 0.2898827 0.3354820 0.3928354 0.4049589 0.4131662 0.4525310 0.5027844 0.5106357 0.5392509 0.5723153 0.5779783 0.5841664 0.5965231 0.6462670 0.7155750 0.7474363 0.8139924 0.8288444 0.9751015 0.9772956 1.0214847 1.1407174 1.1803293 1.3045905 1.3331757 1.3916586 1.4057440 1.4196466 1.5578389 1.6050626 1.6268047 1.6281584 1.6624839 1.6993032 1.7322986 1.7676111 1.8322272 1.8382264 1.9022046 1.9464596 1.9492986 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23018 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251159 -5.7251086 -3.2465114 -3.2465072 -3.2395180 -3.2395051 -3.2140715 -3.2140524 -1.9863961 -1.9863153 -1.9845348 -1.9841415 -1.9820270 -1.9818330 -1.9817578 -1.9817365 -1.9784432 -1.9783205 -1.9782199 -1.9780115 -1.9770704 -1.9768544 -1.9765045 -1.9761736 -1.9747846 -1.9743297 -1.9730912 -1.9728056 -0.3675378 -0.1942355 -0.1191103 -0.0885622 0.2367382 0.2901090 0.3354784 0.3921677 0.4050040 0.4132946 0.4526293 0.5024948 0.5103236 0.5392331 0.5722558 0.5779566 0.5840082 0.5965181 0.6461976 0.7151142 0.7474240 0.8135538 0.8282031 0.9748347 0.9772452 1.0215692 1.1400718 1.1806961 1.3040530 1.3323568 1.3911401 1.4051670 1.4196067 1.5578759 1.6048421 1.6270417 1.6282252 1.6628074 1.7000992 1.7326030 1.7679012 1.8319035 1.8383152 1.9030570 1.9458657 1.9507518 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23073 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251153 -5.7251080 -3.2465187 -3.2465145 -3.2395172 -3.2395044 -3.2140708 -3.2140517 -1.9863913 -1.9863108 -1.9845367 -1.9841440 -1.9820285 -1.9818330 -1.9817532 -1.9817302 -1.9784448 -1.9783225 -1.9782218 -1.9780138 -1.9770699 -1.9768544 -1.9765022 -1.9761718 -1.9747839 -1.9743298 -1.9730906 -1.9728056 -0.3672369 -0.1940125 -0.1188646 -0.0883413 0.2370567 0.2903351 0.3354744 0.3914999 0.4050488 0.4134216 0.4527277 0.5022042 0.5100098 0.5392152 0.5721968 0.5779349 0.5838494 0.5965138 0.6461294 0.7146562 0.7474118 0.8131172 0.8275640 0.9745660 0.9771942 1.0216525 1.1394268 1.1810635 1.3035177 1.3315369 1.3906228 1.4045926 1.4195688 1.5579134 1.6046101 1.6272792 1.6282943 1.6631299 1.7008966 1.7329071 1.7681909 1.8315891 1.8383941 1.9038944 1.9452691 1.9522058 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23128 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251148 -5.7251074 -3.2465260 -3.2465218 -3.2395164 -3.2395036 -3.2140701 -3.2140511 -1.9863866 -1.9863063 -1.9845387 -1.9841464 -1.9820300 -1.9818332 -1.9817484 -1.9817240 -1.9784465 -1.9783246 -1.9782238 -1.9780161 -1.9770695 -1.9768544 -1.9764998 -1.9761700 -1.9747833 -1.9743298 -1.9730900 -1.9728055 -0.3669353 -0.1937894 -0.1186185 -0.0881201 0.2373759 0.2905611 0.3354700 0.3908320 0.4050935 0.4135472 0.4528262 0.5019126 0.5096946 0.5391972 0.5721384 0.5779132 0.5836902 0.5965100 0.6460623 0.7142011 0.7473996 0.8126829 0.8269272 0.9742954 0.9771424 1.0217345 1.1387823 1.1814314 1.3029844 1.3307163 1.3901069 1.4040207 1.4195330 1.5579513 1.6043670 1.6275174 1.6283657 1.6634516 1.7016947 1.7332108 1.7684803 1.8312841 1.8384633 1.9047162 1.9446698 1.9536603 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23183 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251142 -5.7251069 -3.2465332 -3.2465291 -3.2395156 -3.2395028 -3.2140695 -3.2140505 -1.9863818 -1.9863017 -1.9845407 -1.9841488 -1.9820315 -1.9818337 -1.9817433 -1.9817177 -1.9784481 -1.9783266 -1.9782257 -1.9780184 -1.9770691 -1.9768544 -1.9764975 -1.9761682 -1.9747827 -1.9743298 -1.9730894 -1.9728055 -0.3666331 -0.1935659 -0.1183719 -0.0878986 0.2376956 0.2907869 0.3354654 0.3901641 0.4051379 0.4136712 0.4529247 0.5016201 0.5093777 0.5391791 0.5720806 0.5778914 0.5835304 0.5965068 0.6459962 0.7137489 0.7473874 0.8122507 0.8262927 0.9740229 0.9770898 1.0218152 1.1381385 1.1817998 1.3024532 1.3298948 1.3895922 1.4034516 1.4194992 1.5579896 1.6041133 1.6277562 1.6284393 1.6637723 1.7024930 1.7335142 1.7687692 1.8309889 1.8385228 1.9055221 1.9440679 1.9551153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23238 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251136 -5.7251063 -3.2465405 -3.2465364 -3.2395148 -3.2395020 -3.2140688 -3.2140498 -1.9863771 -1.9862972 -1.9845427 -1.9841513 -1.9820329 -1.9818344 -1.9817380 -1.9817115 -1.9784497 -1.9783286 -1.9782277 -1.9780207 -1.9770686 -1.9768544 -1.9764952 -1.9761664 -1.9747820 -1.9743298 -1.9730887 -1.9728054 -0.3663303 -0.1933423 -0.1181249 -0.0876766 0.2380159 0.2910125 0.3354604 0.3894961 0.4051822 0.4137937 0.4530234 0.5013266 0.5090594 0.5391608 0.5720233 0.5778697 0.5833701 0.5965042 0.6459313 0.7132996 0.7473753 0.8118206 0.8256605 0.9737485 0.9770366 1.0218946 1.1374953 1.1821688 1.3019242 1.3290725 1.3890789 1.4028850 1.4194675 1.5580284 1.6038492 1.6279956 1.6285149 1.6640921 1.7032910 1.7338171 1.7690578 1.8307035 1.8385728 1.9063117 1.9434633 1.9565708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23293 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251130 -5.7251057 -3.2465478 -3.2465437 -3.2395140 -3.2395012 -3.2140681 -3.2140492 -1.9863723 -1.9862926 -1.9845447 -1.9841537 -1.9820344 -1.9818353 -1.9817325 -1.9817052 -1.9784514 -1.9783306 -1.9782296 -1.9780230 -1.9770682 -1.9768544 -1.9764928 -1.9761645 -1.9747814 -1.9743298 -1.9730881 -1.9728054 -0.3660268 -0.1931184 -0.1178774 -0.0874543 0.2383367 0.2912379 0.3354550 0.3888282 0.4052263 0.4139147 0.4531222 0.5010322 0.5087395 0.5391425 0.5719666 0.5778479 0.5832093 0.5965022 0.6458675 0.7128532 0.7473631 0.8113928 0.8250305 0.9734721 0.9769826 1.0219726 1.1368527 1.1825383 1.3013974 1.3282494 1.3885669 1.4023211 1.4194378 1.5580675 1.6035752 1.6282355 1.6285925 1.6644109 1.7040881 1.7341197 1.7693461 1.8304283 1.8386135 1.9070843 1.9428561 1.9580267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23348 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251125 -5.7251052 -3.2465551 -3.2465510 -3.2395132 -3.2395005 -3.2140675 -3.2140486 -1.9863675 -1.9862881 -1.9845466 -1.9841562 -1.9820359 -1.9818362 -1.9817269 -1.9816990 -1.9784530 -1.9783326 -1.9782316 -1.9780253 -1.9770678 -1.9768545 -1.9764905 -1.9761627 -1.9747808 -1.9743299 -1.9730875 -1.9728053 -0.3657227 -0.1928943 -0.1176294 -0.0872317 0.2386581 0.2914630 0.3354493 0.3881603 0.4052702 0.4140340 0.4532211 0.5007369 0.5084181 0.5391240 0.5719104 0.5778260 0.5830480 0.5965008 0.6458047 0.7124097 0.7473510 0.8109671 0.8244028 0.9731939 0.9769278 1.0220494 1.1362107 1.1829083 1.3008727 1.3274255 1.3880564 1.4017598 1.4194100 1.5581069 1.6032915 1.6284761 1.6286721 1.6647288 1.7048838 1.7344218 1.7696340 1.8301635 1.8386448 1.9078396 1.9422464 1.9594830 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23403 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251119 -5.7251046 -3.2465624 -3.2465583 -3.2395124 -3.2394997 -3.2140668 -3.2140479 -1.9863628 -1.9862836 -1.9845486 -1.9841586 -1.9820374 -1.9818374 -1.9817212 -1.9816927 -1.9784547 -1.9783346 -1.9782335 -1.9780277 -1.9770673 -1.9768545 -1.9764881 -1.9761609 -1.9747801 -1.9743299 -1.9730869 -1.9728053 -0.3654179 -0.1926699 -0.1173810 -0.0870086 0.2389801 0.2916880 0.3354432 0.3874925 0.4053139 0.4141518 0.4533200 0.5004408 0.5080951 0.5391053 0.5718548 0.5778042 0.5828862 0.5964999 0.6457430 0.7119691 0.7473389 0.8105436 0.8237774 0.9729137 0.9768722 1.0221248 1.1355695 1.1832788 1.3003503 1.3266009 1.3875473 1.4012012 1.4193843 1.5581467 1.6029985 1.6287173 1.6287534 1.6650456 1.7056775 1.7347235 1.7699216 1.8299092 1.8386670 1.9085772 1.9416341 1.9609396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3386.902 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23458 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251113 -5.7251041 -3.2465697 -3.2465656 -3.2395116 -3.2394989 -3.2140661 -3.2140473 -1.9863580 -1.9862790 -1.9845506 -1.9841611 -1.9820389 -1.9818386 -1.9817154 -1.9816864 -1.9784563 -1.9783367 -1.9782355 -1.9780300 -1.9770669 -1.9768545 -1.9764858 -1.9761591 -1.9747795 -1.9743299 -1.9730863 -1.9728052 -0.3651125 -0.1924453 -0.1171321 -0.0867852 0.2393026 0.2919126 0.3354368 0.3868249 0.4053574 0.4142678 0.4534191 0.5001439 0.5077707 0.5390866 0.5717997 0.5777823 0.5827239 0.5964997 0.6456824 0.7115313 0.7473268 0.8101223 0.8231543 0.9726316 0.9768159 1.0221989 1.1349289 1.1836499 1.2998300 1.3257755 1.3870397 1.4006453 1.4193605 1.5581868 1.6026966 1.6288366 1.6289591 1.6653615 1.7064688 1.7350247 1.7702088 1.8296658 1.8386802 1.9092966 1.9410193 1.9623965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23513 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251107 -5.7251035 -3.2465770 -3.2465729 -3.2395108 -3.2394981 -3.2140654 -3.2140466 -1.9863533 -1.9862745 -1.9845526 -1.9841635 -1.9820404 -1.9818398 -1.9817094 -1.9816802 -1.9784579 -1.9783387 -1.9782374 -1.9780323 -1.9770665 -1.9768545 -1.9764834 -1.9761572 -1.9747788 -1.9743299 -1.9730857 -1.9728052 -0.3648064 -0.1922205 -0.1168828 -0.0865614 0.2396257 0.2921369 0.3354301 0.3861574 0.4054006 0.4143822 0.4535182 0.4998462 0.5074447 0.5390677 0.5717451 0.5777604 0.5825610 0.5965000 0.6456228 0.7110965 0.7473147 0.8097032 0.8225336 0.9723476 0.9767588 1.0222716 1.1342889 1.1840214 1.2993119 1.3249494 1.3865335 1.4000920 1.4193387 1.5582271 1.6023860 1.6289215 1.6292015 1.6656763 1.7072571 1.7353254 1.7704958 1.8294334 1.8386845 1.9099973 1.9404021 1.9638535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23568 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251102 -5.7251029 -3.2465843 -3.2465802 -3.2395100 -3.2394973 -3.2140648 -3.2140460 -1.9863485 -1.9862699 -1.9845546 -1.9841660 -1.9820419 -1.9818412 -1.9817035 -1.9816739 -1.9784596 -1.9783407 -1.9782394 -1.9780346 -1.9770660 -1.9768545 -1.9764811 -1.9761554 -1.9747782 -1.9743299 -1.9730851 -1.9728051 -0.3644997 -0.1919955 -0.1166330 -0.0863373 0.2399494 0.2923610 0.3354230 0.3854902 0.4054437 0.4144948 0.4536174 0.4995478 0.5071173 0.5390486 0.5716910 0.5777385 0.5823977 0.5965009 0.6455642 0.7106646 0.7473026 0.8092864 0.8219151 0.9720616 0.9767009 1.0223430 1.1336497 1.1843935 1.2987961 1.3241227 1.3860289 1.3995415 1.4193188 1.5582677 1.6020670 1.6290081 1.6294444 1.6659901 1.7080419 1.7356257 1.7707824 1.8292124 1.8386800 1.9106789 1.9397825 1.9653107 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10160.707 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23623 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251096 -5.7251024 -3.2465916 -3.2465875 -3.2395092 -3.2394965 -3.2140641 -3.2140453 -1.9863438 -1.9862654 -1.9845565 -1.9841684 -1.9820434 -1.9818426 -1.9816974 -1.9816676 -1.9784612 -1.9783427 -1.9782413 -1.9780369 -1.9770656 -1.9768545 -1.9764787 -1.9761535 -1.9747776 -1.9743300 -1.9730845 -1.9728051 -0.3641924 -0.1917702 -0.1163828 -0.0861128 0.2402736 0.2925846 0.3354155 0.3848232 0.4054865 0.4146056 0.4537167 0.4992487 0.5067884 0.5390294 0.5716375 0.5777165 0.5822338 0.5965023 0.6455067 0.7102355 0.7472906 0.8088717 0.8212990 0.9717737 0.9766421 1.0224129 1.1330112 1.1847660 1.2982825 1.3232952 1.3855258 1.3989936 1.4193008 1.5583085 1.6017398 1.6290963 1.6296880 1.6663029 1.7088226 1.7359254 1.7710688 1.8290029 1.8386669 1.9113411 1.9391605 1.9667679 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23678 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251090 -5.7251018 -3.2465989 -3.2465948 -3.2395084 -3.2394958 -3.2140634 -3.2140447 -1.9863390 -1.9862609 -1.9845585 -1.9841709 -1.9820449 -1.9818441 -1.9816913 -1.9816613 -1.9784629 -1.9783447 -1.9782433 -1.9780392 -1.9770652 -1.9768546 -1.9764764 -1.9761517 -1.9747769 -1.9743300 -1.9730839 -1.9728050 -0.3638843 -0.1915448 -0.1161321 -0.0858879 0.2405983 0.2928079 0.3354077 0.3841566 0.4055292 0.4147147 0.4538161 0.4989489 0.5064580 0.5390101 0.5715845 0.5776946 0.5820694 0.5965043 0.6454501 0.7098094 0.7472786 0.8084593 0.8206853 0.9714839 0.9765825 1.0224815 1.1323734 1.1851391 1.2977712 1.3224671 1.3850243 1.3984485 1.4192848 1.5583495 1.6014049 1.6291860 1.6299322 1.6666147 1.7095988 1.7362246 1.7713549 1.8288052 1.8386453 1.9119833 1.9385362 1.9682252 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23733 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251084 -5.7251012 -3.2466062 -3.2466021 -3.2395076 -3.2394950 -3.2140628 -3.2140441 -1.9863342 -1.9862563 -1.9845605 -1.9841733 -1.9820464 -1.9818456 -1.9816852 -1.9816550 -1.9784645 -1.9783467 -1.9782452 -1.9780415 -1.9770647 -1.9768546 -1.9764740 -1.9761499 -1.9747763 -1.9743300 -1.9730833 -1.9728050 -0.3635757 -0.1913191 -0.1158810 -0.0856627 0.2409236 0.2930308 0.3353995 0.3834903 0.4055716 0.4148218 0.4539156 0.4986485 0.5061262 0.5389906 0.5715320 0.5776726 0.5819046 0.5965069 0.6453946 0.7093861 0.7472666 0.8080492 0.8200739 0.9711921 0.9765221 1.0225486 1.1317364 1.1855127 1.2972621 1.3216383 1.3845244 1.3979061 1.4192706 1.5583906 1.6010623 1.6292773 1.6301770 1.6669253 1.7103699 1.7365232 1.7716407 1.8286196 1.8386154 1.9126053 1.9379096 1.9696824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5988.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3326.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.988 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23789 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251079 -5.7251006 -3.2466135 -3.2466078 -3.2395067 -3.2394942 -3.2140620 -3.2140434 -1.9863279 -1.9861950 -1.9845528 -1.9841572 -1.9820380 -1.9818430 -1.9816439 -1.9816365 -1.9784600 -1.9783481 -1.9782407 -1.9780428 -1.9770643 -1.9768545 -1.9764714 -1.9761383 -1.9747742 -1.9743300 -1.9730795 -1.9728024 -0.3632660 -0.1910930 -0.1156291 -0.0854367 0.2412498 0.2932533 0.3353910 0.3828270 0.4056156 0.4149272 0.4540151 0.4983475 0.5057938 0.5389709 0.5714825 0.5776506 0.5817442 0.5965164 0.6453488 0.7089670 0.7472547 0.8076421 0.8194650 0.9708983 0.9764612 1.0226147 1.1311001 1.1858869 1.2967557 1.3208090 1.3840280 1.3973680 1.4192586 1.5584320 1.6007124 1.6293702 1.6304226 1.6672393 1.7111375 1.7368241 1.7719274 1.8284463 1.8385802 1.9132133 1.9372814 1.9711463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23844 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251073 -5.7250999 -3.2466208 -3.2466150 -3.2395046 -3.2394934 -3.2140610 -3.2140426 -1.9863232 -1.9861904 -1.9845310 -1.9841465 -1.9820383 -1.9818404 -1.9816254 -1.9816248 -1.9784557 -1.9783478 -1.9782389 -1.9780451 -1.9770613 -1.9768500 -1.9764631 -1.9761268 -1.9747660 -1.9743252 -1.9730719 -1.9727847 -0.3629561 -0.1908669 -0.1153770 -0.0852107 0.2415763 0.2934754 0.3353822 0.3821627 0.4056586 0.4150306 0.4541153 0.4980461 0.5054592 0.5389512 0.5714353 0.5776378 0.5815800 0.5965208 0.6453042 0.7085496 0.7472428 0.8072367 0.8188584 0.9706036 0.9763992 1.0226792 1.1304659 1.1862615 1.2962512 1.3199793 1.3835313 1.3968311 1.4192488 1.5584735 1.6003555 1.6294656 1.6306704 1.6675488 1.7118970 1.7371226 1.7722127 1.8282896 1.8385340 1.9137954 1.9366575 1.9726057 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23899 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251067 -5.7250994 -3.2466281 -3.2466224 -3.2395038 -3.2394926 -3.2140603 -3.2140420 -1.9863184 -1.9861860 -1.9845330 -1.9841490 -1.9820399 -1.9818421 -1.9816191 -1.9816186 -1.9784574 -1.9783499 -1.9782408 -1.9780474 -1.9770608 -1.9768500 -1.9764607 -1.9761250 -1.9747653 -1.9743253 -1.9730713 -1.9727846 -0.3626455 -0.1906406 -0.1151245 -0.0849844 0.2419032 0.2936969 0.3353729 0.3814978 0.4057003 0.4151320 0.4542149 0.4977441 0.5051231 0.5389312 0.5713843 0.5776157 0.5814136 0.5965250 0.6452516 0.7081350 0.7472309 0.8068333 0.8182541 0.9703059 0.9763362 1.0227420 1.1298312 1.1866366 1.2957490 1.3191486 1.3830364 1.3962969 1.4192402 1.5585150 1.5999916 1.6295613 1.6309170 1.6678562 1.7126499 1.7374194 1.7724978 1.8281417 1.8384798 1.9143542 1.9360245 1.9740623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23954 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251061 -5.7250988 -3.2466354 -3.2466297 -3.2395030 -3.2394918 -3.2140596 -3.2140413 -1.9863137 -1.9861815 -1.9845350 -1.9841515 -1.9820414 -1.9818438 -1.9816128 -1.9816124 -1.9784590 -1.9783519 -1.9782428 -1.9780497 -1.9770604 -1.9768501 -1.9764584 -1.9761231 -1.9747647 -1.9743253 -1.9730707 -1.9727846 -0.3623343 -0.1904141 -0.1148716 -0.0847578 0.2422306 0.2939179 0.3353633 0.3808334 0.4057418 0.4152314 0.4543146 0.4974416 0.5047855 0.5389110 0.5713338 0.5775936 0.5812467 0.5965298 0.6452000 0.7077233 0.7472189 0.8064322 0.8176523 0.9700063 0.9762723 1.0228034 1.1291972 1.1870122 1.2952492 1.3183174 1.3825431 1.3957655 1.4192335 1.5585566 1.5996209 1.6296583 1.6311641 1.6681624 1.7133958 1.7377156 1.7727827 1.8280068 1.8384179 1.9148914 1.9353896 1.9755186 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24009 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251055 -5.7250983 -3.2466427 -3.2466370 -3.2395022 -3.2394910 -3.2140590 -3.2140407 -1.9863089 -1.9861771 -1.9845369 -1.9841540 -1.9820430 -1.9818455 -1.9816065 -1.9816061 -1.9784607 -1.9783539 -1.9782448 -1.9780520 -1.9770599 -1.9768501 -1.9764560 -1.9761213 -1.9747641 -1.9743253 -1.9730701 -1.9727846 -0.3620225 -0.1901874 -0.1146182 -0.0845308 0.2425586 0.2941383 0.3353533 0.3801697 0.4057830 0.4153287 0.4544144 0.4971387 0.5044465 0.5388907 0.5712837 0.5775715 0.5810793 0.5965351 0.6451493 0.7073145 0.7472070 0.8060333 0.8170528 0.9697048 0.9762076 1.0228634 1.1285641 1.1873882 1.2947517 1.3174856 1.3820516 1.3952368 1.4192286 1.5585982 1.5992438 1.6297567 1.6314119 1.6684676 1.7141341 1.7380111 1.7730673 1.8278853 1.8383484 1.9154067 1.9347526 1.9769745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24064 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251050 -5.7250977 -3.2466500 -3.2466443 -3.2395014 -3.2394902 -3.2140583 -3.2140401 -1.9863042 -1.9861727 -1.9845389 -1.9841564 -1.9820445 -1.9818472 -1.9816003 -1.9815999 -1.9784623 -1.9783559 -1.9782467 -1.9780543 -1.9770595 -1.9768501 -1.9764536 -1.9761195 -1.9747634 -1.9743254 -1.9730695 -1.9727846 -0.3617100 -0.1899606 -0.1143644 -0.0843035 0.2428871 0.2943582 0.3353430 0.3795066 0.4058240 0.4154239 0.4545142 0.4968355 0.5041061 0.5388702 0.5712341 0.5775493 0.5809114 0.5965410 0.6450995 0.7069085 0.7471951 0.8056368 0.8164558 0.9694012 0.9761419 1.0229218 1.1279317 1.1877647 1.2942566 1.3166533 1.3815618 1.3947110 1.4192256 1.5586398 1.5988604 1.6298564 1.6316602 1.6687716 1.7148644 1.7383060 1.7733518 1.8277774 1.8382713 1.9158999 1.9341138 1.9784299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24119 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251044 -5.7250971 -3.2466573 -3.2466517 -3.2395006 -3.2394895 -3.2140576 -3.2140394 -1.9862994 -1.9861683 -1.9845408 -1.9841589 -1.9820461 -1.9818489 -1.9815940 -1.9815936 -1.9784640 -1.9783579 -1.9782487 -1.9780566 -1.9770591 -1.9768502 -1.9764513 -1.9761176 -1.9747628 -1.9743254 -1.9730689 -1.9727845 -0.3613968 -0.1897335 -0.1141102 -0.0840758 0.2432162 0.2945774 0.3353322 0.3788442 0.4058648 0.4155170 0.4546141 0.4965320 0.5037644 0.5388495 0.5711850 0.5775272 0.5807430 0.5965474 0.6450507 0.7065055 0.7471832 0.8052425 0.8158612 0.9690957 0.9760754 1.0229788 1.1273002 1.1881417 1.2937638 1.3158204 1.3810738 1.3941879 1.4192243 1.5586814 1.5984709 1.6299574 1.6319092 1.6690744 1.7155862 1.7386001 1.7736360 1.8276834 1.8381869 1.9163707 1.9334732 1.9798847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24174 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251038 -5.7250966 -3.2466646 -3.2466590 -3.2394998 -3.2394887 -3.2140569 -3.2140388 -1.9862947 -1.9861639 -1.9845428 -1.9841614 -1.9820476 -1.9818506 -1.9815877 -1.9815873 -1.9784656 -1.9783600 -1.9782506 -1.9780589 -1.9770586 -1.9768502 -1.9764489 -1.9761158 -1.9747622 -1.9743254 -1.9730683 -1.9727845 -0.3610831 -0.1895062 -0.1138555 -0.0838478 0.2435457 0.2947960 0.3353211 0.3781826 0.4059053 0.4156078 0.4547140 0.4962281 0.5034212 0.5388286 0.5711364 0.5775050 0.5805741 0.5965543 0.6450028 0.7061053 0.7471714 0.8048506 0.8152690 0.9687883 0.9760079 1.0230343 1.1266695 1.1885192 1.2932734 1.3149871 1.3805876 1.3936676 1.4192248 1.5587230 1.5980755 1.6300598 1.6321587 1.6693760 1.7162990 1.7388935 1.7739201 1.8276035 1.8380953 1.9168190 1.9328308 1.9813389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24229 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251032 -5.7250960 -3.2466719 -3.2466663 -3.2394990 -3.2394879 -3.2140563 -3.2140381 -1.9862899 -1.9861595 -1.9845447 -1.9841639 -1.9820492 -1.9818524 -1.9815814 -1.9815810 -1.9784673 -1.9783620 -1.9782526 -1.9780612 -1.9770582 -1.9768502 -1.9764465 -1.9761139 -1.9747615 -1.9743255 -1.9730677 -1.9727845 -0.3607687 -0.1892788 -0.1136003 -0.0836194 0.2438758 0.2950138 0.3353097 0.3775218 0.4059455 0.4156965 0.4548140 0.4959241 0.5030767 0.5388075 0.5710882 0.5774828 0.5804047 0.5965618 0.6449558 0.7057080 0.7471595 0.8044609 0.8146793 0.9684789 0.9759395 1.0230882 1.1260397 1.1888972 1.2927853 1.3141532 1.3801033 1.3931501 1.4192272 1.5587646 1.5976743 1.6301634 1.6324088 1.6696764 1.7170025 1.7391862 1.7742040 1.8275380 1.8379966 1.9172446 1.9321867 1.9827923 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24284 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251026 -5.7250954 -3.2466793 -3.2466736 -3.2394982 -3.2394871 -3.2140556 -3.2140375 -1.9862852 -1.9861551 -1.9845467 -1.9841664 -1.9820507 -1.9818541 -1.9815751 -1.9815747 -1.9784690 -1.9783640 -1.9782545 -1.9780635 -1.9770578 -1.9768503 -1.9764441 -1.9761121 -1.9747609 -1.9743255 -1.9730671 -1.9727845 -0.3604536 -0.1890512 -0.1133448 -0.0833907 0.2442064 0.2952309 0.3352978 0.3768619 0.4059855 0.4157829 0.4549140 0.4956199 0.5027309 0.5387861 0.5710404 0.5774606 0.5802348 0.5965697 0.6449098 0.7053135 0.7471477 0.8040736 0.8140920 0.9681675 0.9758701 1.0231407 1.1254107 1.1892756 1.2922997 1.3133188 1.3796208 1.3926355 1.4192312 1.5588061 1.5972675 1.6302682 1.6326596 1.6699756 1.7176961 1.7394780 1.7744877 1.8274872 1.8378911 1.9176474 1.9315410 1.9842449 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24339 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251021 -5.7250949 -3.2466866 -3.2466810 -3.2394974 -3.2394863 -3.2140549 -3.2140368 -1.9862804 -1.9861507 -1.9845487 -1.9841688 -1.9820523 -1.9818559 -1.9815688 -1.9815684 -1.9784706 -1.9783660 -1.9782565 -1.9780658 -1.9770573 -1.9768503 -1.9764418 -1.9761103 -1.9747602 -1.9743255 -1.9730665 -1.9727844 -0.3601380 -0.1888234 -0.1130888 -0.0831617 0.2445375 0.2954473 0.3352856 0.3762029 0.4060252 0.4158669 0.4550140 0.4953156 0.5023837 0.5387646 0.5709931 0.5774383 0.5800645 0.5965782 0.6448646 0.7049219 0.7471359 0.8036886 0.8135072 0.9678541 0.9757998 1.0231916 1.1247826 1.1896545 1.2918165 1.3124840 1.3791401 1.3921236 1.4192371 1.5588474 1.5968552 1.6303742 1.6329109 1.6702736 1.7183794 1.7397691 1.7747712 1.8274512 1.8377787 1.9180272 1.9308937 1.9856966 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24394 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251015 -5.7250943 -3.2466939 -3.2466883 -3.2394966 -3.2394855 -3.2140542 -3.2140362 -1.9862757 -1.9861462 -1.9845506 -1.9841713 -1.9820538 -1.9818576 -1.9815625 -1.9815621 -1.9784723 -1.9783680 -1.9782585 -1.9780681 -1.9770569 -1.9768503 -1.9764394 -1.9761084 -1.9747596 -1.9743256 -1.9730659 -1.9727844 -0.3598217 -0.1885955 -0.1128323 -0.0829323 0.2448691 0.2956628 0.3352730 0.3755450 0.4060647 0.4159486 0.4551141 0.4950112 0.5020352 0.5387429 0.5709463 0.5774161 0.5798936 0.5965873 0.6448203 0.7045332 0.7471241 0.8033059 0.8129248 0.9675388 0.9757285 1.0232409 1.1241554 1.1900339 1.2913357 1.3116487 1.3786614 1.3916147 1.4192447 1.5588887 1.5964377 1.6304815 1.6331628 1.6705703 1.7190519 1.7400593 1.7750546 1.8274304 1.8376597 1.9183842 1.9302450 1.9871473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24449 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251009 -5.7250937 -3.2467012 -3.2466956 -3.2394958 -3.2394847 -3.2140536 -3.2140356 -1.9862709 -1.9861418 -1.9845526 -1.9841738 -1.9820554 -1.9818594 -1.9815562 -1.9815558 -1.9784739 -1.9783701 -1.9782604 -1.9780704 -1.9770564 -1.9768504 -1.9764370 -1.9761066 -1.9747590 -1.9743256 -1.9730653 -1.9727844 -0.3595047 -0.1883673 -0.1125754 -0.0827026 0.2452012 0.2958775 0.3352600 0.3748881 0.4061039 0.4160278 0.4552141 0.4947067 0.5016854 0.5387209 0.5708999 0.5773938 0.5797223 0.5965968 0.6447769 0.7041473 0.7471123 0.8029255 0.8123450 0.9672214 0.9756563 1.0232887 1.1235290 1.1904138 1.2908574 1.3108129 1.3781846 1.3911085 1.4192540 1.5589298 1.5960151 1.6305900 1.6334153 1.6708658 1.7197134 1.7403486 1.7753379 1.8274250 1.8375343 1.9187181 1.9295948 1.9885969 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24504 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251003 -5.7250932 -3.2467085 -3.2467030 -3.2394950 -3.2394839 -3.2140529 -3.2140349 -1.9862662 -1.9861374 -1.9845545 -1.9841763 -1.9820569 -1.9818612 -1.9815499 -1.9815494 -1.9784756 -1.9783721 -1.9782624 -1.9780727 -1.9770560 -1.9768504 -1.9764346 -1.9761047 -1.9747583 -1.9743256 -1.9730647 -1.9727844 -0.3591871 -0.1881390 -0.1123181 -0.0824725 0.2455338 0.2960912 0.3352467 0.3742324 0.4061428 0.4161046 0.4553142 0.4944024 0.5013343 0.5386988 0.5708539 0.5773715 0.5795505 0.5966069 0.6447344 0.7037643 0.7471006 0.8025475 0.8117676 0.9669021 0.9755831 1.0233349 1.1229036 1.1907941 1.2903814 1.3099767 1.3777098 1.3906052 1.4192650 1.5589707 1.5955874 1.6306997 1.6336684 1.6711599 1.7203632 1.7406371 1.7756210 1.8274352 1.8374025 1.9190292 1.9289434 1.9900453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24559 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250998 -5.7250926 -3.2467159 -3.2467103 -3.2394942 -3.2394832 -3.2140522 -3.2140343 -1.9862614 -1.9861330 -1.9845565 -1.9841787 -1.9820585 -1.9818629 -1.9815436 -1.9815431 -1.9784772 -1.9783741 -1.9782643 -1.9780750 -1.9770555 -1.9768504 -1.9764322 -1.9761028 -1.9747577 -1.9743257 -1.9730641 -1.9727843 -0.3588689 -0.1879106 -0.1120604 -0.0822421 0.2458669 0.2963040 0.3352330 0.3735779 0.4061814 0.4161789 0.4554143 0.4940981 0.5009819 0.5386764 0.5708083 0.5773492 0.5793782 0.5966174 0.6446927 0.7033841 0.7470888 0.8021718 0.8111927 0.9665809 0.9755089 1.0233795 1.1222791 1.1911749 1.2899080 1.3091402 1.3772369 1.3901048 1.4192777 1.5590114 1.5951549 1.6308105 1.6339220 1.6714528 1.7210011 1.7409246 1.7759039 1.8274612 1.8372645 1.9193174 1.9282906 1.9914924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24615 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250992 -5.7250920 -3.2467232 -3.2467176 -3.2394934 -3.2394824 -3.2140516 -3.2140336 -1.9862567 -1.9861286 -1.9845584 -1.9841812 -1.9820600 -1.9818647 -1.9815373 -1.9815367 -1.9784789 -1.9783761 -1.9782663 -1.9780773 -1.9770551 -1.9768505 -1.9764298 -1.9761010 -1.9747570 -1.9743257 -1.9730635 -1.9727843 -0.3585501 -0.1876820 -0.1118022 -0.0820114 0.2462005 0.2965158 0.3352188 0.3729246 0.4062197 0.4162506 0.4555144 0.4937939 0.5006282 0.5386537 0.5707631 0.5773269 0.5792055 0.5966285 0.6446519 0.7030068 0.7470771 0.8017984 0.8106203 0.9662576 0.9754337 1.0234225 1.1216555 1.1915561 1.2894370 1.3083032 1.3767660 1.3896073 1.4192922 1.5590520 1.5947176 1.6309225 1.6341763 1.6717444 1.7216266 1.7412112 1.7761867 1.8275033 1.8371204 1.9195828 1.9276367 1.9929381 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24670 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250986 -5.7250915 -3.2467305 -3.2467250 -3.2394926 -3.2394816 -3.2140509 -3.2140330 -1.9862519 -1.9861242 -1.9845603 -1.9841837 -1.9820616 -1.9818665 -1.9815310 -1.9815304 -1.9784805 -1.9783781 -1.9782682 -1.9780795 -1.9770546 -1.9768505 -1.9764274 -1.9760991 -1.9747564 -1.9743257 -1.9730629 -1.9727843 -0.3582306 -0.1874532 -0.1115436 -0.0817803 0.2465346 0.2967266 0.3352043 0.3722727 0.4062578 0.4163197 0.4556145 0.4934900 0.5002732 0.5386308 0.5707184 0.5773046 0.5790322 0.5966400 0.6446120 0.7026323 0.7470654 0.8014275 0.8100505 0.9659324 0.9753575 1.0234640 1.1210329 1.1919378 1.2889685 1.3074658 1.3762971 1.3891126 1.4193083 1.5590922 1.5942757 1.6310356 1.6344311 1.6720346 1.7222395 1.7414969 1.7764694 1.8275616 1.8369705 1.9198256 1.9269817 1.9943822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24725 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250980 -5.7250909 -3.2467378 -3.2467323 -3.2394918 -3.2394808 -3.2140502 -3.2140323 -1.9862472 -1.9861198 -1.9845623 -1.9841862 -1.9820631 -1.9818683 -1.9815247 -1.9815240 -1.9784822 -1.9783801 -1.9782702 -1.9780818 -1.9770542 -1.9768505 -1.9764250 -1.9760973 -1.9747557 -1.9743258 -1.9730623 -1.9727843 -0.3579105 -0.1872243 -0.1112846 -0.0815489 0.2468691 0.2969362 0.3351894 0.3716222 0.4062956 0.4163862 0.4557146 0.4931863 0.4999170 0.5386077 0.5706741 0.5772822 0.5788585 0.5966521 0.6445729 0.7022607 0.7470537 0.8010588 0.8094831 0.9656052 0.9752803 1.0235038 1.1204111 1.1923199 1.2885025 1.3066281 1.3758303 1.3886209 1.4193261 1.5591322 1.5938293 1.6311499 1.6346866 1.6723234 1.7228392 1.7417815 1.7767520 1.8276365 1.8368148 1.9200460 1.9263257 1.9958248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24780 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250974 -5.7250903 -3.2467452 -3.2467396 -3.2394910 -3.2394800 -3.2140495 -3.2140317 -1.9862424 -1.9861154 -1.9845642 -1.9841886 -1.9820646 -1.9818701 -1.9815184 -1.9815177 -1.9784838 -1.9783822 -1.9782721 -1.9780841 -1.9770537 -1.9768506 -1.9764226 -1.9760954 -1.9747551 -1.9743258 -1.9730617 -1.9727842 -0.3575898 -0.1869953 -0.1110252 -0.0813172 0.2472041 0.2971446 0.3351741 0.3709732 0.4063330 0.4164499 0.4558146 0.4928829 0.4995596 0.5385843 0.5706301 0.5772598 0.5786844 0.5966646 0.6445346 0.7018919 0.7470421 0.8006926 0.8089183 0.9652760 0.9752021 1.0235419 1.1197904 1.1927025 1.2880390 1.3057900 1.3753656 1.3881320 1.4193455 1.5591720 1.5933785 1.6312653 1.6349426 1.6726109 1.7234255 1.7420650 1.7770345 1.8277279 1.8366534 1.9202441 1.9256687 1.9972655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24835 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250969 -5.7250898 -3.2467525 -3.2467470 -3.2394902 -3.2394792 -3.2140489 -3.2140311 -1.9862377 -1.9861110 -1.9845662 -1.9841911 -1.9820662 -1.9818719 -1.9815121 -1.9815113 -1.9784855 -1.9783842 -1.9782741 -1.9780864 -1.9770533 -1.9768506 -1.9764202 -1.9760936 -1.9747544 -1.9743258 -1.9730611 -1.9727842 -0.3572684 -0.1867661 -0.1107653 -0.0810852 0.2475397 0.2973518 0.3351585 0.3703258 0.4063702 0.4165109 0.4559147 0.4925800 0.4992009 0.5385606 0.5705866 0.5772375 0.5785098 0.5966776 0.6444971 0.7015259 0.7470304 0.8003287 0.8083560 0.9649449 0.9751228 1.0235785 1.1191706 1.1930856 1.2875780 1.3049515 1.3749029 1.3876461 1.4193667 1.5592114 1.5929234 1.6313818 1.6351992 1.6728969 1.7239981 1.7423476 1.7773169 1.8278363 1.8364866 1.9204202 1.9250109 1.9987044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24890 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250963 -5.7250892 -3.2467598 -3.2467543 -3.2394894 -3.2394784 -3.2140482 -3.2140304 -1.9862329 -1.9861066 -1.9845681 -1.9841936 -1.9820677 -1.9818737 -1.9815058 -1.9815049 -1.9784871 -1.9783862 -1.9782760 -1.9780887 -1.9770528 -1.9768506 -1.9764178 -1.9760917 -1.9747538 -1.9743259 -1.9730605 -1.9727842 -0.3569465 -0.1865367 -0.1105050 -0.0808528 0.2478756 0.2975578 0.3351424 0.3696800 0.4064070 0.4165690 0.4560147 0.4922774 0.4988410 0.5385367 0.5705434 0.5772151 0.5783347 0.5966911 0.6444605 0.7011627 0.7470188 0.7999672 0.8077963 0.9646117 0.9750425 1.0236133 1.1185518 1.1934691 1.2871195 1.3041128 1.3744423 1.3871630 1.4193894 1.5592504 1.5924641 1.6314994 1.6354564 1.6731816 1.7245565 1.7426290 1.7775992 1.8279616 1.8363145 1.9205746 1.9243522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24945 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250957 -5.7250886 -3.2467671 -3.2467616 -3.2394886 -3.2394777 -3.2140475 -3.2140298 -1.9862282 -1.9861022 -1.9845700 -1.9841961 -1.9820693 -1.9818755 -1.9814995 -1.9814985 -1.9784888 -1.9783882 -1.9782779 -1.9780910 -1.9770524 -1.9768507 -1.9764154 -1.9760898 -1.9747531 -1.9743259 -1.9730599 -1.9727842 -0.3566238 -0.1863072 -0.1102443 -0.0806201 0.2482121 0.2977623 0.3351259 0.3690359 0.4064435 0.4166243 0.4561146 0.4919754 0.4984799 0.5385125 0.5705007 0.5771927 0.5781592 0.5967051 0.6444246 0.7008023 0.7470072 0.7996080 0.8072392 0.9642766 0.9749611 1.0236466 1.1179340 1.1938530 1.2866635 1.3032737 1.3739839 1.3866830 1.4194138 1.5592892 1.5920007 1.6316182 1.6357142 1.6734648 1.7251006 1.7429092 1.7778814 1.8281040 1.8361371 1.9207076 1.9236929 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25000 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250951 -5.7250881 -3.2467744 -3.2467690 -3.2394877 -3.2394769 -3.2140468 -3.2140291 -1.9862234 -1.9860978 -1.9845720 -1.9841985 -1.9820708 -1.9818773 -1.9814932 -1.9814922 -1.9784904 -1.9783902 -1.9782799 -1.9780933 -1.9770519 -1.9768507 -1.9764129 -1.9760880 -1.9747525 -1.9743260 -1.9730593 -1.9727841 -0.3563006 -0.1860776 -0.1099831 -0.0803871 0.2485490 0.2979655 0.3351091 0.3683937 0.4064797 0.4166766 0.4562145 0.4916740 0.4981176 0.5384880 0.5704583 0.5771703 0.5779832 0.5967195 0.6443896 0.7004447 0.7469956 0.7992513 0.8066846 0.9639395 0.9748787 1.0236781 1.1173172 1.1942374 1.2862101 1.3024343 1.3735276 1.3862058 1.4194398 1.5593275 1.5915334 1.6317380 1.6359726 1.6737465 1.7256301 1.7431884 1.7781635 1.8282638 1.8359547 1.9208195 1.9230329 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25055 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250945 -5.7250875 -3.2467818 -3.2467763 -3.2394869 -3.2394761 -3.2140462 -3.2140285 -1.9862187 -1.9860934 -1.9845739 -1.9842010 -1.9820724 -1.9818791 -1.9814869 -1.9814858 -1.9784921 -1.9783922 -1.9782818 -1.9780956 -1.9770515 -1.9768507 -1.9764105 -1.9760861 -1.9747518 -1.9743260 -1.9730586 -1.9727841 -0.3559767 -0.1858479 -0.1097216 -0.0801538 0.2488863 0.2981671 0.3350918 0.3677534 0.4065156 0.4167259 0.4563144 0.4913731 0.4977542 0.5384633 0.5704163 0.5771479 0.5778068 0.5967345 0.6443554 0.7000900 0.7469840 0.7988969 0.8061326 0.9636004 0.9747952 1.0237079 1.1167013 1.1946222 1.2857593 1.3015946 1.3730735 1.3857316 1.4194674 1.5593654 1.5910621 1.6318589 1.6362315 1.6740268 1.7261446 1.7434663 1.7784455 1.8284409 1.8357673 1.9209107 1.9223724 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25110 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250940 -5.7250869 -3.2467891 -3.2467837 -3.2394861 -3.2394753 -3.2140455 -3.2140278 -1.9862140 -1.9860890 -1.9845759 -1.9842035 -1.9820739 -1.9818809 -1.9814806 -1.9814794 -1.9784937 -1.9783942 -1.9782838 -1.9780978 -1.9770510 -1.9768508 -1.9764081 -1.9760842 -1.9747512 -1.9743260 -1.9730580 -1.9727841 -0.3556523 -0.1856180 -0.1094596 -0.0799202 0.2492241 0.2983672 0.3350742 0.3671150 0.4065512 0.4167722 0.4564142 0.4910730 0.4973896 0.5384382 0.5703746 0.5771255 0.5776299 0.5967499 0.6443219 0.6997380 0.7469725 0.7985449 0.8055832 0.9632594 0.9747106 1.0237361 1.1160865 1.1950074 1.2853110 1.3007547 1.3726216 1.3852604 1.4194966 1.5594029 1.5905871 1.6319808 1.6364911 1.6743056 1.7266440 1.7437430 1.7787274 1.8286355 1.8355751 1.9209815 1.9217115 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25165 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250934 -5.7250864 -3.2467964 -3.2467910 -3.2394853 -3.2394745 -3.2140448 -3.2140272 -1.9862092 -1.9860847 -1.9845778 -1.9842059 -1.9820754 -1.9818827 -1.9814743 -1.9814730 -1.9784954 -1.9783962 -1.9782857 -1.9781001 -1.9770506 -1.9768508 -1.9764057 -1.9760823 -1.9747505 -1.9743261 -1.9730574 -1.9727840 -0.3553271 -0.1853881 -0.1091972 -0.0796862 0.2495624 0.2985657 0.3350561 0.3664788 0.4065864 0.4168154 0.4565139 0.4907736 0.4970238 0.5384128 0.5703333 0.5771030 0.5774526 0.5967657 0.6442893 0.6993888 0.7469609 0.7981954 0.8050363 0.9629163 0.9746249 1.0237625 1.1154727 1.1953931 1.2848653 1.2999145 1.3721719 1.3847921 1.4195274 1.5594400 1.5901083 1.6321038 1.6367512 1.6745829 1.7271280 1.7440184 1.7790093 1.8288477 1.8353783 1.9210324 1.9210501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25220 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250928 -5.7250858 -3.2468037 -3.2467983 -3.2394845 -3.2394737 -3.2140442 -3.2140265 -1.9862045 -1.9860803 -1.9845797 -1.9842084 -1.9820770 -1.9818846 -1.9814680 -1.9814666 -1.9784970 -1.9783982 -1.9782877 -1.9781024 -1.9770501 -1.9768508 -1.9764032 -1.9760805 -1.9747498 -1.9743261 -1.9730568 -1.9727840 -0.3550014 -0.1851580 -0.1089344 -0.0794519 0.2499010 0.2987624 0.3350377 0.3658448 0.4066213 0.4168555 0.4566135 0.4904751 0.4966569 0.5383872 0.5702924 0.5770806 0.5772749 0.5967820 0.6442574 0.6990424 0.7469494 0.7978482 0.8044921 0.9625713 0.9745382 1.0237872 1.1148600 1.1957792 1.2844221 1.2990740 1.3717245 1.3843268 1.4195598 1.5594766 1.5896260 1.6322279 1.6370119 1.6748586 1.7275965 1.7442925 1.7792912 1.8290775 1.8351770 1.9203885 1.9210638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25275 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250922 -5.7250852 -3.2468111 -3.2468057 -3.2394837 -3.2394729 -3.2140435 -3.2140259 -1.9861998 -1.9860759 -1.9845816 -1.9842109 -1.9820785 -1.9818864 -1.9814617 -1.9814602 -1.9784986 -1.9784002 -1.9782896 -1.9781047 -1.9770497 -1.9768509 -1.9764008 -1.9760786 -1.9747492 -1.9743261 -1.9730562 -1.9727840 -0.3546750 -0.1849278 -0.1086712 -0.0792174 0.2502401 0.2989573 0.3350189 0.3652130 0.4066558 0.4168923 0.4567130 0.4901775 0.4962889 0.5383612 0.5702518 0.5770581 0.5770967 0.5967988 0.6442262 0.6986988 0.7469379 0.7975034 0.8039505 0.9622243 0.9744503 1.0238102 1.1142482 1.1961657 1.2839816 1.2982333 1.3712793 1.3838644 1.4195937 1.5595127 1.5891400 1.6323531 1.6372732 1.6751328 1.7280492 1.7445652 1.7795729 1.8293251 1.8349712 1.9197266 1.9210762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25330 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250916 -5.7250847 -3.2468184 -3.2468130 -3.2394829 -3.2394721 -3.2140428 -3.2140253 -1.9861950 -1.9860715 -1.9845836 -1.9842134 -1.9820801 -1.9818882 -1.9814554 -1.9814538 -1.9785003 -1.9784022 -1.9782915 -1.9781070 -1.9770492 -1.9768509 -1.9763984 -1.9760767 -1.9747485 -1.9743262 -1.9730556 -1.9727840 -0.3543481 -0.1846975 -0.1084076 -0.0789825 0.2505797 0.2991504 0.3349996 0.3645836 0.4066900 0.4169259 0.4568125 0.4898809 0.4959198 0.5383348 0.5702116 0.5769182 0.5770357 0.5968160 0.6441959 0.6983579 0.7469265 0.7971611 0.8034114 0.9618753 0.9743613 1.0238315 1.1136376 1.1965527 1.2835436 1.2973924 1.3708364 1.3834051 1.4196292 1.5595482 1.5886506 1.6324792 1.6375351 1.6754053 1.7284860 1.7448366 1.7798546 1.8295903 1.8347612 1.9190647 1.9210699 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25385 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250911 -5.7250841 -3.2468257 -3.2468203 -3.2394821 -3.2394714 -3.2140421 -3.2140246 -1.9861903 -1.9860671 -1.9845855 -1.9842158 -1.9820816 -1.9818900 -1.9814491 -1.9814474 -1.9785019 -1.9784042 -1.9782935 -1.9781092 -1.9770488 -1.9768509 -1.9763960 -1.9760748 -1.9747479 -1.9743262 -1.9730550 -1.9727839 -0.3540205 -0.1844670 -0.1081436 -0.0787473 0.2509196 0.2993415 0.3349799 0.3639568 0.4067238 0.4169562 0.4569118 0.4895853 0.4955496 0.5383082 0.5701717 0.5767392 0.5770132 0.5968336 0.6441662 0.6980198 0.7469150 0.7968211 0.8028751 0.9615244 0.9742712 1.0238509 1.1130280 1.1969400 1.2831083 1.2965513 1.3703958 1.3829488 1.4196663 1.5595833 1.5881578 1.6326064 1.6377975 1.6756763 1.7289067 1.7451066 1.7801363 1.8298732 1.8345471 1.9184027 1.9210455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25441 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250905 -5.7250835 -3.2468330 -3.2468277 -3.2394813 -3.2394706 -3.2140415 -3.2140240 -1.9861856 -1.9860627 -1.9845874 -1.9842183 -1.9820831 -1.9818918 -1.9814428 -1.9814410 -1.9785036 -1.9784063 -1.9782954 -1.9781115 -1.9770483 -1.9768510 -1.9763935 -1.9760729 -1.9747472 -1.9743262 -1.9730543 -1.9727839 -0.3536922 -0.1842365 -0.1078791 -0.0785118 0.2512600 0.2995305 0.3349599 0.3633325 0.4067573 0.4169831 0.4570110 0.4892908 0.4951783 0.5382812 0.5701321 0.5765598 0.5769908 0.5968517 0.6441374 0.6976844 0.7469036 0.7964836 0.8023413 0.9611715 0.9741800 1.0238687 1.1124194 1.1973278 1.2826755 1.2957100 1.3699575 1.3824955 1.4197049 1.5596178 1.5876616 1.6327346 1.6380606 1.6759457 1.7293113 1.7453751 1.7804179 1.8301738 1.8343289 1.9177407 1.9210034 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25496 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250899 -5.7250830 -3.2468403 -3.2468350 -3.2394805 -3.2394698 -3.2140408 -3.2140233 -1.9861808 -1.9860584 -1.9845893 -1.9842207 -1.9820847 -1.9818936 -1.9814365 -1.9814346 -1.9785052 -1.9784083 -1.9782973 -1.9781138 -1.9770478 -1.9768510 -1.9763911 -1.9760711 -1.9747465 -1.9743263 -1.9730537 -1.9727839 -0.3533634 -0.1840059 -0.1076143 -0.0782760 0.2516007 0.2997173 0.3349394 0.3627111 0.4067904 0.4170065 0.4571100 0.4889975 0.4948060 0.5382538 0.5700929 0.5763800 0.5769683 0.5968702 0.6441092 0.6973518 0.7468921 0.7961485 0.8018102 0.9608166 0.9740876 1.0238846 1.1118119 1.1977160 1.2822454 1.2948685 1.3695215 1.3820451 1.4197450 1.5596517 1.5871622 1.6328639 1.6383242 1.6762134 1.7296996 1.7456421 1.7806995 1.8304921 1.8341069 1.9170788 1.9209442 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25551 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250893 -5.7250824 -3.2468477 -3.2468423 -3.2394797 -3.2394690 -3.2140401 -3.2140227 -1.9861761 -1.9860540 -1.9845913 -1.9842232 -1.9820862 -1.9818955 -1.9814302 -1.9814282 -1.9785068 -1.9784103 -1.9782993 -1.9781161 -1.9770474 -1.9768511 -1.9763886 -1.9760692 -1.9747459 -1.9743263 -1.9730531 -1.9727838 -0.3530339 -0.1837752 -0.1073490 -0.0780399 0.2519419 0.2999019 0.3349185 0.3620924 0.4068231 0.4170264 0.4572089 0.4887054 0.4944326 0.5382261 0.5700540 0.5761998 0.5769459 0.5968892 0.6440818 0.6970219 0.7468808 0.7958158 0.8012817 0.9604598 0.9739941 1.0238988 1.1112056 1.1981046 1.2818179 1.2940268 1.3690879 1.3815979 1.4197867 1.5596849 1.5866597 1.6329941 1.6385884 1.6764794 1.7300716 1.7459076 1.7809811 1.8308280 1.8338811 1.9164172 1.9208683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25606 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250887 -5.7250818 -3.2468550 -3.2468496 -3.2394789 -3.2394682 -3.2140394 -3.2140220 -1.9861714 -1.9860496 -1.9845932 -1.9842257 -1.9820877 -1.9818973 -1.9814239 -1.9814218 -1.9785085 -1.9784123 -1.9783012 -1.9781183 -1.9770469 -1.9768511 -1.9763862 -1.9760673 -1.9747452 -1.9743264 -1.9730525 -1.9727838 -0.3527038 -0.1835444 -0.1070834 -0.0778035 0.2522834 0.3000841 0.3348972 0.3614768 0.4068554 0.4170428 0.4573076 0.4884148 0.4940582 0.5381980 0.5700154 0.5760193 0.5769234 0.5969086 0.6440552 0.6966947 0.7468694 0.7954856 0.8007559 0.9601010 0.9738995 1.0239111 1.1106003 1.1984936 1.2813931 1.2931850 1.3686567 1.3811536 1.4198298 1.5597176 1.5861540 1.6331254 1.6388531 1.6767437 1.7304272 1.7461715 1.7812626 1.8311814 1.8336516 1.9157559 1.9207763 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25661 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250882 -5.7250813 -3.2468623 -3.2468570 -3.2394781 -3.2394674 -3.2140388 -3.2140214 -1.9861666 -1.9860452 -1.9845951 -1.9842281 -1.9820893 -1.9818991 -1.9814176 -1.9814154 -1.9785101 -1.9784143 -1.9783031 -1.9781206 -1.9770465 -1.9768511 -1.9763837 -1.9760654 -1.9747445 -1.9743264 -1.9730519 -1.9727838 -0.3523732 -0.1833135 -0.1068173 -0.0775668 0.2526254 0.3002638 0.3348755 0.3608643 0.4068874 0.4170555 0.4574062 0.4881255 0.4936827 0.5381696 0.5699771 0.5758383 0.5769009 0.5969284 0.6440292 0.6963703 0.7468580 0.7951578 0.8002328 0.9597402 0.9738036 1.0239217 1.1099961 1.1988830 1.2809709 1.2923430 1.3682279 1.3807124 1.4198745 1.5597496 1.5856452 1.6332576 1.6391185 1.6770063 1.7307665 1.7464338 1.7815441 1.8315523 1.8334187 1.9150950 1.9206686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25716 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250876 -5.7250807 -3.2468696 -3.2468643 -3.2394773 -3.2394666 -3.2140381 -3.2140208 -1.9861619 -1.9860409 -1.9845970 -1.9842306 -1.9820908 -1.9819009 -1.9814113 -1.9814090 -1.9785117 -1.9784163 -1.9783051 -1.9781229 -1.9770460 -1.9768512 -1.9763813 -1.9760635 -1.9747439 -1.9743264 -1.9730512 -1.9727837 -0.3520418 -0.1830825 -0.1065509 -0.0773298 0.2529677 0.3004409 0.3348534 0.3602550 0.4069189 0.4170646 0.4575046 0.4878377 0.4933063 0.5381407 0.5699391 0.5756570 0.5768785 0.5969486 0.6440040 0.6960485 0.7468467 0.7948324 0.7997123 0.9593775 0.9737066 1.0239304 1.1093930 1.1992729 1.2805514 1.2915009 1.3678015 1.3802743 1.4199206 1.5597810 1.5851334 1.6333908 1.6393844 1.6772672 1.7310893 1.7466944 1.7818256 1.8319404 1.8331823 1.9144345 1.9205458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25771 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250870 -5.7250801 -3.2468769 -3.2468716 -3.2394765 -3.2394658 -3.2140374 -3.2140201 -1.9861572 -1.9860365 -1.9845989 -1.9842330 -1.9820923 -1.9819028 -1.9814050 -1.9814026 -1.9785134 -1.9784183 -1.9783070 -1.9781251 -1.9770455 -1.9768512 -1.9763789 -1.9760616 -1.9747432 -1.9743265 -1.9730506 -1.9727837 -0.3517099 -0.1828515 -0.1062840 -0.0770925 0.2533103 0.3006153 0.3348309 0.3596491 0.4069501 0.4170699 0.4576027 0.4875515 0.4929288 0.5381115 0.5699014 0.5754753 0.5768560 0.5969693 0.6439794 0.6957295 0.7468354 0.7945095 0.7991945 0.9590128 0.9736085 1.0239373 1.1087910 1.1996631 1.2801345 1.2906587 1.3673775 1.3798392 1.4199683 1.5598116 1.5846188 1.6335250 1.6396509 1.6775263 1.7313958 1.7469533 1.7821070 1.8323457 1.8329427 1.9137746 1.9204084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25826 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250864 -5.7250796 -3.2468842 -3.2468790 -3.2394757 -3.2394651 -3.2140367 -3.2140195 -1.9861525 -1.9860321 -1.9846008 -1.9842355 -1.9820939 -1.9819046 -1.9813987 -1.9813962 -1.9785150 -1.9784202 -1.9783089 -1.9781274 -1.9770451 -1.9768512 -1.9763764 -1.9760597 -1.9747425 -1.9743265 -1.9730500 -1.9727837 -0.3513774 -0.1826204 -0.1060168 -0.0768549 0.2536534 0.3007868 0.3348079 0.3590468 0.4069808 0.4170714 0.4577007 0.4872669 0.4925504 0.5380819 0.5698640 0.5752932 0.5768336 0.5969903 0.6439556 0.6954131 0.7468241 0.7941890 0.7986794 0.9586461 0.9735091 1.0239423 1.1081901 1.2000537 1.2797204 1.2898163 1.3669560 1.3794071 1.4200174 1.5598415 1.5841012 1.6336602 1.6399180 1.6777836 1.7316859 1.7472104 1.7823885 1.8327000 1.8327680 1.9131153 1.9202568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25881 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250859 -5.7250790 -3.2468916 -3.2468863 -3.2394749 -3.2394643 -3.2140361 -3.2140188 -1.9861478 -1.9860278 -1.9846027 -1.9842380 -1.9820954 -1.9819064 -1.9813924 -1.9813898 -1.9785166 -1.9784222 -1.9783108 -1.9781297 -1.9770446 -1.9768513 -1.9763739 -1.9760578 -1.9747419 -1.9743266 -1.9730494 -1.9727836 -0.3510442 -0.1823892 -0.1057491 -0.0766171 0.2539967 0.3009554 0.3347845 0.3584481 0.4070111 0.4170690 0.4577984 0.4869841 0.4921711 0.5380518 0.5698269 0.5751108 0.5768111 0.5970118 0.6439325 0.6950995 0.7468128 0.7938710 0.7981670 0.9582775 0.9734086 1.0239455 1.1075904 1.2004447 1.2793089 1.2889739 1.3665370 1.3789782 1.4200679 1.5598707 1.5835808 1.6337963 1.6401857 1.6780391 1.7319597 1.7474658 1.7826699 1.8324542 1.8332071 1.9124568 1.9200917 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25936 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250853 -5.7250784 -3.2468989 -3.2468936 -3.2394741 -3.2394635 -3.2140354 -3.2140182 -1.9861430 -1.9860234 -1.9846046 -1.9842404 -1.9820969 -1.9819082 -1.9813861 -1.9813834 -1.9785183 -1.9784242 -1.9783128 -1.9781319 -1.9770441 -1.9768513 -1.9763715 -1.9760559 -1.9747412 -1.9743266 -1.9730487 -1.9727836 -0.3507104 -0.1821580 -0.1054811 -0.0763789 0.2543404 0.3011208 0.3347607 0.3578534 0.4070411 0.4170627 0.4578959 0.4867031 0.4917908 0.5380214 0.5697901 0.5749280 0.5767886 0.5970336 0.6439100 0.6947885 0.7468015 0.7935554 0.7976573 0.9579070 0.9733068 1.0239468 1.1069918 1.2008361 1.2789000 1.2881314 1.3661204 1.3785523 1.4201200 1.5598991 1.5830577 1.6339334 1.6404539 1.6782927 1.7322174 1.7477193 1.7829513 1.8322054 1.8336628 1.9117991 1.9199135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25991 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250847 -5.7250779 -3.2469062 -3.2469009 -3.2394733 -3.2394627 -3.2140347 -3.2140175 -1.9861383 -1.9860191 -1.9846065 -1.9842429 -1.9820984 -1.9819101 -1.9813798 -1.9813770 -1.9785199 -1.9784262 -1.9783147 -1.9781342 -1.9770437 -1.9768514 -1.9763690 -1.9760540 -1.9747405 -1.9743266 -1.9730481 -1.9727836 -0.3503761 -0.1819267 -0.1052127 -0.0761404 0.2546845 0.3012830 0.3347365 0.3572626 0.4070705 0.4170524 0.4579931 0.4864239 0.4914096 0.5379905 0.5697536 0.5747449 0.5767662 0.5970559 0.6438883 0.6944801 0.7467903 0.7932422 0.7971503 0.9575345 0.9732039 1.0239463 1.1063943 1.2012279 1.2784939 1.2872888 1.3657064 1.3781295 1.4201735 1.5599268 1.5825318 1.6340714 1.6407227 1.6785445 1.7324589 1.7479709 1.7832328 1.8319539 1.8341349 1.9111424 1.9197227 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26046 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250841 -5.7250773 -3.2469135 -3.2469082 -3.2394725 -3.2394619 -3.2140341 -3.2140169 -1.9861336 -1.9860147 -1.9846084 -1.9842453 -1.9821000 -1.9819119 -1.9813735 -1.9813706 -1.9785215 -1.9784282 -1.9783166 -1.9781365 -1.9770432 -1.9768514 -1.9763666 -1.9760521 -1.9747399 -1.9743267 -1.9730475 -1.9727836 -0.3500411 -0.1816953 -0.1049438 -0.0759017 0.2550289 0.3014417 0.3347119 0.3566761 0.4070996 0.4170381 0.4580900 0.4861468 0.4910275 0.5379591 0.5697173 0.5745615 0.5767438 0.5970785 0.6438672 0.6941744 0.7467791 0.7929316 0.7966460 0.9571600 0.9730997 1.0239439 1.1057980 1.2016201 1.2780905 1.2864461 1.3652949 1.3777099 1.4202284 1.5599536 1.5820033 1.6342103 1.6409921 1.6787944 1.7326845 1.7482205 1.7835142 1.8316996 1.8346232 1.9104866 1.9195198 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26101 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250835 -5.7250767 -3.2469208 -3.2469156 -3.2394717 -3.2394611 -3.2140334 -3.2140163 -1.9861289 -1.9860104 -1.9846103 -1.9842478 -1.9821015 -1.9819137 -1.9813672 -1.9813642 -1.9785231 -1.9784302 -1.9783185 -1.9781387 -1.9770427 -1.9768514 -1.9763641 -1.9760502 -1.9747392 -1.9743267 -1.9730469 -1.9727835 -0.3497055 -0.1814639 -0.1046746 -0.0756627 0.2553735 0.3015969 0.3346868 0.3560939 0.4071282 0.4170197 0.4581866 0.4858717 0.4906445 0.5379273 0.5696813 0.5743777 0.5767214 0.5971016 0.6438468 0.6938714 0.7467679 0.7926233 0.7961445 0.9567837 0.9729943 1.0239396 1.1052029 1.2020126 1.2776898 1.2856034 1.3648859 1.3772933 1.4202848 1.5599797 1.5814722 1.6343502 1.6412621 1.6790424 1.7328942 1.7484682 1.7837957 1.8314428 1.8351273 1.9098319 1.9193053 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26156 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250830 -5.7250762 -3.2469281 -3.2469229 -3.2394709 -3.2394603 -3.2140327 -3.2140156 -1.9861242 -1.9860060 -1.9846122 -1.9842502 -1.9821030 -1.9819156 -1.9813610 -1.9813578 -1.9785248 -1.9784322 -1.9783205 -1.9781410 -1.9770423 -1.9768515 -1.9763616 -1.9760483 -1.9747385 -1.9743268 -1.9730462 -1.9727835 -0.3493692 -0.1812324 -0.1044050 -0.0754234 0.2557185 0.3017484 0.3346614 0.3555162 0.4071563 0.4169970 0.4582829 0.4855987 0.4902606 0.5378951 0.5696456 0.5741937 0.5766989 0.5971250 0.6438270 0.6935710 0.7467567 0.7923176 0.7956457 0.9564054 0.9728877 1.0239333 1.1046089 1.2024055 1.2772918 1.2847606 1.3644795 1.3768798 1.4203425 1.5600048 1.5809385 1.6344910 1.6415326 1.6792884 1.7330883 1.7487138 1.7840771 1.8311835 1.8356471 1.9091784 1.9190796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26211 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250824 -5.7250756 -3.2469354 -3.2469302 -3.2394701 -3.2394596 -3.2140320 -3.2140150 -1.9861195 -1.9860017 -1.9846141 -1.9842527 -1.9821045 -1.9819174 -1.9813547 -1.9813513 -1.9785264 -1.9784342 -1.9783224 -1.9781432 -1.9770418 -1.9768515 -1.9763592 -1.9760464 -1.9747378 -1.9743268 -1.9730456 -1.9727835 -0.3490324 -0.1810009 -0.1041351 -0.0751838 0.2560638 0.3018960 0.3346355 0.3549433 0.4071840 0.4169702 0.4583789 0.4853280 0.4898758 0.5378624 0.5696101 0.5740093 0.5766765 0.5971488 0.6438080 0.6932732 0.7467456 0.7920143 0.7951496 0.9560251 0.9727799 1.0239252 1.1040160 1.2027988 1.2768965 1.2839178 1.3640757 1.3764695 1.4204018 1.5600291 1.5804023 1.6346326 1.6418038 1.6795324 1.7332668 1.7489574 1.7843586 1.8309218 1.8361822 1.9085262 1.9188433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26267 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250818 -5.7250751 -3.2469427 -3.2469375 -3.2394692 -3.2394588 -3.2140314 -3.2140143 -1.9861148 -1.9859973 -1.9846160 -1.9842551 -1.9821061 -1.9819192 -1.9813484 -1.9813449 -1.9785280 -1.9784362 -1.9783243 -1.9781455 -1.9770413 -1.9768516 -1.9763567 -1.9760445 -1.9747372 -1.9743268 -1.9730450 -1.9727834 -0.3486950 -0.1807694 -0.1038647 -0.0749440 0.2564093 0.3020395 0.3346091 0.3543754 0.4072113 0.4169390 0.4584746 0.4850595 0.4894903 0.5378292 0.5695749 0.5738246 0.5766541 0.5971730 0.6437895 0.6929780 0.7467345 0.7917134 0.7946562 0.9556430 0.9726708 1.0239152 1.1034244 1.2031925 1.2765040 1.2830750 1.3636745 1.3760623 1.4204624 1.5600526 1.5798636 1.6347752 1.6420754 1.6797745 1.7334300 1.7491988 1.7846401 1.8306578 1.8367324 1.9078754 1.9185968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26322 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250812 -5.7250745 -3.2469500 -3.2469448 -3.2394684 -3.2394580 -3.2140307 -3.2140137 -1.9861101 -1.9859930 -1.9846179 -1.9842575 -1.9821076 -1.9819210 -1.9813421 -1.9813385 -1.9785296 -1.9784382 -1.9783262 -1.9781477 -1.9770409 -1.9768516 -1.9763542 -1.9760426 -1.9747365 -1.9743269 -1.9730443 -1.9727834 -0.3483570 -0.1805378 -0.1035939 -0.0747039 0.2567551 0.3021788 0.3345824 0.3538126 0.4072380 0.4169035 0.4585698 0.4847935 0.4891039 0.5377955 0.5695400 0.5736397 0.5766318 0.5971975 0.6437718 0.6926854 0.7467234 0.7914150 0.7941656 0.9552589 0.9725605 1.0239032 1.1028339 1.2035866 1.2761141 1.2822321 1.3632759 1.3756582 1.4205244 1.5600751 1.5793226 1.6349187 1.6423477 1.6800145 1.7335781 1.7494380 1.7849216 1.8303917 1.8372972 1.9072260 1.9183405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26377 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250807 -5.7250739 -3.2469573 -3.2469521 -3.2394676 -3.2394572 -3.2140300 -3.2140130 -1.9861054 -1.9859887 -1.9846198 -1.9842600 -1.9821091 -1.9819229 -1.9813358 -1.9813321 -1.9785312 -1.9784401 -1.9783281 -1.9781500 -1.9770404 -1.9768516 -1.9763518 -1.9760407 -1.9747358 -1.9743269 -1.9730437 -1.9727834 -0.3480183 -0.1803062 -0.1033228 -0.0744635 0.2571012 0.3023136 0.3345552 0.3532552 0.4072643 0.4168636 0.4586647 0.4845299 0.4887167 0.5377613 0.5695053 0.5734544 0.5766094 0.5972225 0.6437547 0.6923955 0.7467123 0.7911191 0.7936778 0.9548729 0.9724489 1.0238892 1.1022447 1.2039810 1.2757271 1.2813893 1.3628799 1.3752573 1.4205878 1.5600966 1.5787791 1.6350630 1.6426205 1.6802525 1.7337112 1.7496749 1.7852031 1.8301235 1.8378765 1.9065781 1.9180750 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26432 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250801 -5.7250734 -3.2469646 -3.2469594 -3.2394668 -3.2394564 -3.2140293 -3.2140124 -1.9861007 -1.9859843 -1.9846217 -1.9842624 -1.9821106 -1.9819247 -1.9813295 -1.9813257 -1.9785329 -1.9784421 -1.9783300 -1.9781523 -1.9770399 -1.9768517 -1.9763493 -1.9760388 -1.9747351 -1.9743270 -1.9730431 -1.9727833 -0.3476791 -0.1800746 -0.1030513 -0.0742228 0.2574474 0.3024438 0.3345276 0.3527033 0.4072900 0.4168191 0.4587592 0.4842689 0.4883287 0.5377265 0.5694708 0.5732689 0.5765871 0.5972477 0.6437382 0.6921081 0.7467012 0.7908257 0.7931927 0.9544850 0.9723361 1.0238733 1.1016566 1.2043757 1.2753427 1.2805465 1.3624866 1.3748595 1.4206526 1.5601173 1.5782334 1.6352082 1.6428939 1.6804885 1.7338296 1.7499096 1.7854846 1.8298533 1.8384698 1.9059319 1.9178005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26487 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250795 -5.7250728 -3.2469719 -3.2469667 -3.2394660 -3.2394556 -3.2140287 -3.2140118 -1.9860960 -1.9859800 -1.9846236 -1.9842649 -1.9821121 -1.9819265 -1.9813233 -1.9813193 -1.9785345 -1.9784441 -1.9783319 -1.9781545 -1.9770395 -1.9768517 -1.9763468 -1.9760369 -1.9747345 -1.9743270 -1.9730424 -1.9727833 -0.3473392 -0.1798430 -0.1027794 -0.0739819 0.2577940 0.3025691 0.3344995 0.3521573 0.4073153 0.4167702 0.4588532 0.4840105 0.4879399 0.5376913 0.5694365 0.5730832 0.5765647 0.5972734 0.6437223 0.6918232 0.7466902 0.7905347 0.7927104 0.9540952 0.9722219 1.0238555 1.1010697 1.2047709 1.2749612 1.2797037 1.3620959 1.3744649 1.4207187 1.5601369 1.5776853 1.6353543 1.6431679 1.6807223 1.7339336 1.7501418 1.7857662 1.8295813 1.8390767 1.9052875 1.9175176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26542 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250789 -5.7250722 -3.2469791 -3.2469740 -3.2394652 -3.2394549 -3.2140280 -3.2140111 -1.9860913 -1.9859757 -1.9846254 -1.9842673 -1.9821136 -1.9819283 -1.9813170 -1.9813129 -1.9785361 -1.9784461 -1.9783338 -1.9781567 -1.9770390 -1.9768518 -1.9763443 -1.9760350 -1.9747338 -1.9743270 -1.9730418 -1.9727833 -0.3469988 -0.1796113 -0.1025072 -0.0737407 0.2581407 0.3026895 0.3344710 0.3516173 0.4073401 0.4167166 0.4589468 0.4837548 0.4875504 0.5376555 0.5694025 0.5728972 0.5765424 0.5972994 0.6437071 0.6915410 0.7466792 0.7902462 0.7922309 0.9537035 0.9721066 1.0238356 1.1004840 1.2051664 1.2745823 1.2788609 1.3617079 1.3740734 1.4207863 1.5601555 1.5771350 1.6355012 1.6434425 1.6809539 1.7340234 1.7503717 1.7860478 1.8293075 1.8396970 1.9046449 1.9172267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26597 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250783 -5.7250717 -3.2469864 -3.2469813 -3.2394644 -3.2394541 -3.2140273 -3.2140105 -1.9860867 -1.9859714 -1.9846273 -1.9842697 -1.9821152 -1.9819302 -1.9813107 -1.9813065 -1.9785377 -1.9784481 -1.9783358 -1.9781590 -1.9770385 -1.9768518 -1.9763419 -1.9760331 -1.9747331 -1.9743271 -1.9730412 -1.9727832 -0.3466577 -0.1793796 -0.1022345 -0.0734992 0.2584876 0.3028045 0.3344421 0.3510836 0.4073644 0.4166584 0.4590399 0.4835020 0.4871602 0.5376192 0.5693687 0.5727109 0.5765202 0.5973257 0.6436925 0.6912613 0.7466682 0.7899602 0.7917542 0.9533099 0.9719899 1.0238138 1.0998996 1.2055622 1.2742063 1.2780182 1.3613226 1.3736851 1.4208552 1.5601732 1.5765825 1.6356489 1.6437176 1.6811835 1.7340992 1.7505991 1.7863294 1.8290320 1.8403303 1.9040042 1.9169282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26652 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250778 -5.7250711 -3.2469937 -3.2469886 -3.2394636 -3.2394533 -3.2140267 -3.2140098 -1.9860820 -1.9859671 -1.9846292 -1.9842722 -1.9821167 -1.9819320 -1.9813044 -1.9813001 -1.9785393 -1.9784500 -1.9783377 -1.9781612 -1.9770380 -1.9768518 -1.9763394 -1.9760312 -1.9747324 -1.9743271 -1.9730405 -1.9727832 -0.3463160 -0.1791480 -0.1019615 -0.0732575 0.2588347 0.3029140 0.3344127 0.3505565 0.4073881 0.4165955 0.4591325 0.4832521 0.4867693 0.5375823 0.5693351 0.5725245 0.5764979 0.5973524 0.6436785 0.6909841 0.7466572 0.7896767 0.7912802 0.9529144 0.9718719 1.0237900 1.0993163 1.2059584 1.2738330 1.2771755 1.3609400 1.3733000 1.4209254 1.5601898 1.5760278 1.6357975 1.6439933 1.6814108 1.7341612 1.7508239 1.7866111 1.8287550 1.8409761 1.9033655 1.9166224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26707 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250772 -5.7250705 -3.2470010 -3.2469959 -3.2394628 -3.2394525 -3.2140260 -3.2140092 -1.9860773 -1.9859628 -1.9846311 -1.9842746 -1.9821182 -1.9819338 -1.9812982 -1.9812937 -1.9785409 -1.9784520 -1.9783396 -1.9781635 -1.9770376 -1.9768519 -1.9763369 -1.9760292 -1.9747317 -1.9743272 -1.9730399 -1.9727831 -0.3459738 -0.1789163 -0.1016882 -0.0730155 0.2591819 0.3030179 0.3343829 0.3500362 0.4074113 0.4165278 0.4592246 0.4830051 0.4863776 0.5375448 0.5693018 0.5723378 0.5764757 0.5973794 0.6436652 0.6907094 0.7466463 0.7893956 0.7908091 0.9525170 0.9717527 1.0237642 1.0987343 1.2063549 1.2734625 1.2763329 1.3605602 1.3729181 1.4209970 1.5602053 1.5754710 1.6359469 1.6442695 1.6816359 1.7342099 1.7510461 1.7868928 1.8284764 1.8416341 1.9027289 1.9163097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26762 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250766 -5.7250700 -3.2470083 -3.2470032 -3.2394620 -3.2394517 -3.2140253 -3.2140086 -1.9860726 -1.9859584 -1.9846329 -1.9842770 -1.9821197 -1.9819356 -1.9812919 -1.9812873 -1.9785425 -1.9784540 -1.9783415 -1.9781657 -1.9770371 -1.9768519 -1.9763344 -1.9760273 -1.9747310 -1.9743272 -1.9730393 -1.9727831 -0.3456309 -0.1786846 -0.1014144 -0.0727733 0.2595293 0.3031158 0.3343527 0.3495229 0.4074339 0.4164552 0.4593161 0.4827612 0.4859853 0.5375067 0.5692686 0.5721509 0.5764534 0.5974068 0.6436525 0.6904373 0.7466354 0.7891171 0.7903408 0.9521177 0.9716321 1.0237364 1.0981535 1.2067518 1.2730948 1.2754904 1.3601831 1.3725394 1.4210700 1.5602197 1.5749121 1.6360971 1.6445464 1.6818588 1.7342454 1.7512657 1.7871745 1.8281965 1.8423038 1.9020946 1.9159906 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26817 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250760 -5.7250694 -3.2470155 -3.2470105 -3.2394612 -3.2394509 -3.2140246 -3.2140079 -1.9860679 -1.9859541 -1.9846348 -1.9842795 -1.9821212 -1.9819375 -1.9812856 -1.9812809 -1.9785441 -1.9784560 -1.9783434 -1.9781680 -1.9770366 -1.9768520 -1.9763319 -1.9760254 -1.9747304 -1.9743273 -1.9730386 -1.9727831 -0.3452875 -0.1784530 -0.1011403 -0.0725308 0.2598768 0.3032074 0.3343220 0.3490170 0.4074560 0.4163778 0.4594071 0.4825205 0.4855923 0.5374681 0.5692357 0.5719639 0.5764313 0.5974345 0.6436403 0.6901677 0.7466245 0.7888410 0.7898752 0.9517166 0.9715103 1.0237066 1.0975739 1.2071490 1.2727298 1.2746479 1.3598087 1.3721639 1.4211442 1.5602331 1.5743511 1.6362480 1.6448237 1.6820793 1.7342680 1.7514826 1.7874563 1.8279153 1.8429850 1.9014625 1.9156654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26872 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250755 -5.7250689 -3.2470228 -3.2470178 -3.2394604 -3.2394502 -3.2140240 -3.2140073 -1.9860633 -1.9859498 -1.9846367 -1.9842819 -1.9821227 -1.9819393 -1.9812794 -1.9812745 -1.9785458 -1.9784579 -1.9783453 -1.9781702 -1.9770361 -1.9768520 -1.9763294 -1.9760235 -1.9747297 -1.9743273 -1.9730380 -1.9727830 -0.3449434 -0.1782213 -0.1008659 -0.0722880 0.2602245 0.3032927 0.3342909 0.3485187 0.4074775 0.4162955 0.4594974 0.4822830 0.4851987 0.5374288 0.5692029 0.5717767 0.5764091 0.5974625 0.6436288 0.6899005 0.7466137 0.7885674 0.7894125 0.9513136 0.9713871 1.0236747 1.0969956 1.2075466 1.2723677 1.2738056 1.3594371 1.3717916 1.4212198 1.5602453 1.5737881 1.6363998 1.6451017 1.6822976 1.7342779 1.7516967 1.7877381 1.8276328 1.8436771 1.9008329 1.9153343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26927 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250749 -5.7250683 -3.2470301 -3.2470250 -3.2394596 -3.2394494 -3.2140233 -3.2140066 -1.9860586 -1.9859455 -1.9846385 -1.9842843 -1.9821242 -1.9819411 -1.9812731 -1.9812681 -1.9785474 -1.9784599 -1.9783472 -1.9781724 -1.9770356 -1.9768521 -1.9763270 -1.9760216 -1.9747290 -1.9743273 -1.9730373 -1.9727830 -0.3445987 -0.1779897 -0.1005910 -0.0720450 0.2605722 0.3033712 0.3342594 0.3480283 0.4074985 0.4162081 0.4595872 0.4820489 0.4848045 0.5373889 0.5691703 0.5715893 0.5763870 0.5974909 0.6436179 0.6896359 0.7466028 0.7882962 0.7889526 0.9509088 0.9712627 1.0236408 1.0964185 1.2079445 1.2720083 1.2729633 1.3590683 1.3714225 1.4212968 1.5602564 1.5732232 1.6365523 1.6453802 1.6825136 1.7342756 1.7519079 1.7880200 1.8273492 1.8443799 1.9002057 1.9149979 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26982 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250743 -5.7250677 -3.2470373 -3.2470323 -3.2394588 -3.2394486 -3.2140226 -3.2140060 -1.9860539 -1.9859412 -1.9846404 -1.9842867 -1.9821257 -1.9819429 -1.9812668 -1.9812618 -1.9785490 -1.9784619 -1.9783491 -1.9781747 -1.9770352 -1.9768521 -1.9763245 -1.9760197 -1.9747283 -1.9743274 -1.9730367 -1.9727830 -0.3442535 -0.1777581 -0.1003158 -0.0718018 0.2609199 0.3034428 0.3342274 0.3475462 0.4075189 0.4161157 0.4596763 0.4818181 0.4844097 0.5373484 0.5691380 0.5714017 0.5763649 0.5975196 0.6436075 0.6893737 0.7465920 0.7880276 0.7884955 0.9505021 0.9711369 1.0236049 1.0958427 1.2083427 1.2716517 1.2721212 1.3587024 1.3710566 1.4213750 1.5602663 1.5726563 1.6367056 1.6456593 1.6827272 1.7342612 1.7521162 1.7883019 1.8270646 1.8450928 1.8995812 1.9146563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27037 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250737 -5.7250672 -3.2470446 -3.2470396 -3.2394580 -3.2394478 -3.2140220 -3.2140054 -1.9860493 -1.9859370 -1.9846423 -1.9842892 -1.9821272 -1.9819447 -1.9812606 -1.9812554 -1.9785506 -1.9784638 -1.9783509 -1.9781769 -1.9770347 -1.9768521 -1.9763220 -1.9760177 -1.9747276 -1.9743274 -1.9730361 -1.9727829 -0.3439076 -0.1775265 -0.1000403 -0.0715583 0.2612677 0.3035071 0.3341949 0.3470725 0.4075386 0.4160182 0.4597647 0.4815909 0.4840143 0.5373072 0.5691058 0.5712141 0.5763428 0.5975485 0.6435978 0.6891140 0.7465812 0.7877614 0.7880413 0.9500935 0.9710097 1.0235669 1.0952681 1.2087412 1.2712792 1.2712979 1.3583392 1.3706940 1.4214545 1.5602750 1.5720874 1.6368596 1.6459390 1.6829384 1.7342351 1.7523216 1.7885839 1.8267790 1.8458154 1.8989593 1.9143100 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27093 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250732 -5.7250666 -3.2470518 -3.2470469 -3.2394572 -3.2394470 -3.2140213 -3.2140047 -1.9860446 -1.9859327 -1.9846441 -1.9842916 -1.9821287 -1.9819466 -1.9812543 -1.9812490 -1.9785522 -1.9784658 -1.9783528 -1.9781791 -1.9770342 -1.9768522 -1.9763195 -1.9760158 -1.9747269 -1.9743275 -1.9730354 -1.9727829 -0.3435612 -0.1772949 -0.0997644 -0.0713146 0.2616155 0.3035639 0.3341620 0.3466077 0.4075578 0.4159155 0.4598525 0.4813672 0.4836184 0.5372653 0.5690738 0.5710263 0.5763208 0.5975778 0.6435886 0.6888567 0.7465705 0.7874978 0.7875899 0.9496831 0.9708813 1.0235268 1.0946948 1.2091401 1.2704373 1.2709470 1.3579788 1.3703346 1.4215354 1.5602825 1.5715167 1.6370144 1.6462192 1.6831471 1.7341975 1.7525239 1.7888659 1.8264926 1.8465474 1.8983403 1.9139592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27148 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250726 -5.7250660 -3.2470591 -3.2470541 -3.2394564 -3.2394462 -3.2140206 -3.2140041 -1.9860400 -1.9859284 -1.9846460 -1.9842940 -1.9821302 -1.9819484 -1.9812481 -1.9812426 -1.9785538 -1.9784677 -1.9783547 -1.9781813 -1.9770337 -1.9768522 -1.9763170 -1.9760139 -1.9747262 -1.9743275 -1.9730348 -1.9727829 -0.3432142 -0.1770634 -0.0994881 -0.0710706 0.2619633 0.3036130 0.3341287 0.3461519 0.4075763 0.4158077 0.4599395 0.4811471 0.4832219 0.5372227 0.5690420 0.5708384 0.5762988 0.5976074 0.6435800 0.6886018 0.7465597 0.7871413 0.7872366 0.9492709 0.9707515 1.0234847 1.0941228 1.2095393 1.2695956 1.2705988 1.3576213 1.3699784 1.4216175 1.5602888 1.5709442 1.6371698 1.6465000 1.6833534 1.7341488 1.7527230 1.7891479 1.8262053 1.8472883 1.8977242 1.9136042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27203 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250720 -5.7250655 -3.2470664 -3.2470614 -3.2394556 -3.2394455 -3.2140200 -3.2140034 -1.9860353 -1.9859241 -1.9846478 -1.9842964 -1.9821317 -1.9819502 -1.9812418 -1.9812362 -1.9785554 -1.9784697 -1.9783566 -1.9781836 -1.9770332 -1.9768523 -1.9763145 -1.9760120 -1.9747255 -1.9743276 -1.9730341 -1.9727828 -0.3428665 -0.1768319 -0.0992115 -0.0708264 0.2623110 0.3036541 0.3340949 0.3457056 0.4075943 0.4156946 0.4600257 0.4809308 0.4828249 0.5371795 0.5690103 0.5706504 0.5762769 0.5976374 0.6435720 0.6883494 0.7465490 0.7866956 0.7869779 0.9488569 0.9706204 1.0234404 1.0935520 1.2099388 1.2687540 1.2702535 1.3572667 1.3696255 1.4217009 1.5602939 1.5703698 1.6373260 1.6467814 1.6835573 1.7340892 1.7529190 1.7894301 1.8259173 1.8480378 1.8971110 1.9132454 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27258 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250714 -5.7250649 -3.2470736 -3.2470686 -3.2394548 -3.2394447 -3.2140193 -3.2140028 -1.9860307 -1.9859198 -1.9846496 -1.9842988 -1.9821332 -1.9819520 -1.9812356 -1.9812298 -1.9785569 -1.9784717 -1.9783585 -1.9781858 -1.9770328 -1.9768523 -1.9763120 -1.9760101 -1.9747248 -1.9743276 -1.9730335 -1.9727828 -0.3425183 -0.1766005 -0.0989345 -0.0705819 0.2626587 0.3036868 0.3340607 0.3452690 0.4076115 0.4155762 0.4601112 0.4807183 0.4824274 0.5371355 0.5689788 0.5704623 0.5762550 0.5976676 0.6435646 0.6880994 0.7465384 0.7862527 0.7867217 0.9484410 0.9704879 1.0233941 1.0929825 1.2103386 1.2679126 1.2699109 1.3569149 1.3692759 1.4217856 1.5602977 1.5697936 1.6374829 1.6470633 1.6837586 1.7340190 1.7531118 1.7897122 1.8256287 1.8487953 1.8965010 1.9128830 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27313 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250709 -5.7250644 -3.2470808 -3.2470759 -3.2394540 -3.2394439 -3.2140186 -3.2140022 -1.9860260 -1.9859156 -1.9846515 -1.9843012 -1.9821347 -1.9819538 -1.9812294 -1.9812235 -1.9785585 -1.9784736 -1.9783604 -1.9781880 -1.9770323 -1.9768524 -1.9763095 -1.9760081 -1.9747242 -1.9743276 -1.9730328 -1.9727827 -0.3421695 -0.1763691 -0.0986572 -0.0703372 0.2630063 0.3037110 0.3340260 0.3448425 0.4076282 0.4154525 0.4601958 0.4805097 0.4820295 0.5370908 0.5689475 0.5702741 0.5762331 0.5976981 0.6435577 0.6878518 0.7465277 0.7858127 0.7864680 0.9480233 0.9703540 1.0233457 1.0924142 1.2107388 1.2670714 1.2695712 1.3565660 1.3689295 1.4218716 1.5603001 1.5692157 1.6376404 1.6473458 1.6839573 1.7339384 1.7533012 1.7899945 1.8253396 1.8495605 1.8958942 1.9125172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27368 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250702 -5.7250638 -3.2470866 -3.2470831 -3.2394532 -3.2394431 -3.2140179 -3.2140015 -1.9860214 -1.9859065 -1.9846494 -1.9843036 -1.9821340 -1.9819556 -1.9812171 -1.9811846 -1.9785601 -1.9784641 -1.9783619 -1.9781902 -1.9770318 -1.9768500 -1.9763070 -1.9760048 -1.9747233 -1.9743277 -1.9730322 -1.9727826 -0.3418199 -0.1761378 -0.0983792 -0.0700923 0.2633537 0.3037263 0.3339918 0.3444263 0.4076441 0.4153244 0.4602808 0.4803120 0.4816311 0.5370464 0.5689163 0.5700863 0.5762113 0.5977288 0.6435514 0.6876123 0.7465171 0.7853778 0.7862168 0.9476074 0.9702188 1.0232954 1.0918473 1.2111392 1.2662303 1.2692343 1.3562201 1.3685863 1.4219588 1.5603019 1.5686360 1.6377986 1.6476289 1.6841535 1.7338479 1.7534873 1.7902773 1.8250525 1.8503330 1.8952912 1.9121485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 112.980142831802 Maximum CPU time: 107.790000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9714.475 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27423 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250696 -5.7250632 -3.2470939 -3.2470904 -3.2394524 -3.2394423 -3.2140173 -3.2140009 -1.9860168 -1.9859023 -1.9846512 -1.9843061 -1.9821355 -1.9819575 -1.9812107 -1.9811784 -1.9785617 -1.9784660 -1.9783637 -1.9781924 -1.9770313 -1.9768501 -1.9763045 -1.9760029 -1.9747226 -1.9743277 -1.9730315 -1.9727825 -0.3414699 -0.1759066 -0.0981012 -0.0698471 0.2637010 0.3037325 0.3339563 0.3440208 0.4076594 0.4151899 0.4603637 0.4801114 0.4812322 0.5370002 0.5688853 0.5698980 0.5761896 0.5977599 0.6435457 0.6873694 0.7465065 0.7849436 0.7859680 0.9471861 0.9700823 1.0232427 1.0912816 1.2115399 1.2653894 1.2689003 1.3558770 1.3682465 1.4220473 1.5603017 1.5680547 1.6379575 1.6479125 1.6843471 1.7337476 1.7536698 1.7905596 1.8247624 1.8511123 1.8946911 1.9117769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27478 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250690 -5.7250627 -3.2471011 -3.2470976 -3.2394516 -3.2394415 -3.2140166 -3.2140003 -1.9860121 -1.9858980 -1.9846531 -1.9843085 -1.9821370 -1.9819593 -1.9812043 -1.9811723 -1.9785633 -1.9784680 -1.9783656 -1.9781947 -1.9770308 -1.9768501 -1.9763020 -1.9760010 -1.9747219 -1.9743278 -1.9730309 -1.9727825 -0.3411193 -0.1756754 -0.0978228 -0.0696018 0.2640480 0.3037294 0.3339202 0.3436263 0.4076740 0.4150500 0.4604458 0.4799148 0.4808330 0.5369532 0.5688545 0.5697098 0.5761679 0.5977913 0.6435405 0.6871289 0.7464959 0.7845122 0.7857218 0.9467630 0.9699443 1.0231880 1.0907173 1.2119410 1.2645488 1.2685691 1.3555368 1.3679099 1.4221371 1.5603003 1.5674716 1.6381170 1.6481967 1.6845380 1.7336378 1.7538489 1.7908420 1.8244720 1.8518981 1.8940945 1.9114028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27533 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250685 -5.7250621 -3.2471083 -3.2471049 -3.2394508 -3.2394407 -3.2140159 -3.2139996 -1.9860075 -1.9858938 -1.9846549 -1.9843109 -1.9821385 -1.9819611 -1.9811980 -1.9811661 -1.9785649 -1.9784700 -1.9783675 -1.9781969 -1.9770303 -1.9768502 -1.9762995 -1.9759990 -1.9747212 -1.9743278 -1.9730302 -1.9727825 -0.3407681 -0.1754443 -0.0975441 -0.0693562 0.2643948 0.3037166 0.3338837 0.3432431 0.4076879 0.4149045 0.4605269 0.4797225 0.4804334 0.5369054 0.5688237 0.5695216 0.5761462 0.5978229 0.6435358 0.6868908 0.7464854 0.7840837 0.7854780 0.9463382 0.9698050 1.0231311 1.0901542 1.2123423 1.2637083 1.2682406 1.3551996 1.3675766 1.4222281 1.5602974 1.5668870 1.6382771 1.6484814 1.6847263 1.7335189 1.7540243 1.7911245 1.8241813 1.8526900 1.8935015 1.9110265 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9891.365 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4945.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3297.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27588 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250680 -5.7250616 -3.2471165 -3.2471121 -3.2394501 -3.2394402 -3.2140153 -3.2139990 -1.9860034 -1.9858933 -1.9846609 -1.9843536 -1.9821431 -1.9819684 -1.9812655 -1.9811603 -1.9785676 -1.9784781 -1.9783699 -1.9782295 -1.9770337 -1.9768503 -1.9762975 -1.9759995 -1.9747208 -1.9743280 -1.9730311 -1.9727864 -0.3404164 -0.1752132 -0.0972652 -0.0691104 0.2647413 0.3036938 0.3338420 0.3428713 0.4077011 0.4147528 0.4606047 0.4795322 0.4800334 0.5368531 0.5687918 0.5693333 0.5761245 0.5978540 0.6435318 0.6866496 0.7464749 0.7836501 0.7852364 0.9459031 0.9696642 1.0230720 1.0895923 1.2127438 1.2628672 1.2679148 1.3548646 1.3672464 1.4223185 1.5602931 1.5662998 1.6384377 1.6487654 1.6849116 1.7333908 1.7541955 1.7914061 1.8238898 1.8534868 1.8929059 1.9106441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3709.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27643 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250674 -5.7250610 -3.2471237 -3.2471194 -3.2394493 -3.2394394 -3.2140146 -3.2139983 -1.9859988 -1.9858890 -1.9846628 -1.9843561 -1.9821446 -1.9819702 -1.9812592 -1.9811542 -1.9785692 -1.9784801 -1.9783717 -1.9782318 -1.9770332 -1.9768503 -1.9762950 -1.9759976 -1.9747201 -1.9743281 -1.9730304 -1.9727864 -0.3400641 -0.1749823 -0.0969858 -0.0688644 0.2650874 0.3036611 0.3338046 0.3425115 0.4077135 0.4145963 0.4606838 0.4793484 0.4796331 0.5368038 0.5687614 0.5691451 0.5761029 0.5978862 0.6435282 0.6864161 0.7464644 0.7832273 0.7849976 0.9454747 0.9695221 1.0230108 1.0890318 1.2131458 1.2620272 1.2675921 1.3545333 1.3669197 1.4224119 1.5602874 1.5657120 1.6385990 1.6490512 1.6850945 1.7332543 1.7543634 1.7916887 1.8235987 1.8542895 1.8923204 1.9102639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4239.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27698 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250668 -5.7250605 -3.2471309 -3.2471266 -3.2394485 -3.2394386 -3.2140139 -3.2139977 -1.9859942 -1.9858848 -1.9846646 -1.9843586 -1.9821461 -1.9819721 -1.9812530 -1.9811480 -1.9785708 -1.9784821 -1.9783736 -1.9782340 -1.9770328 -1.9768504 -1.9762925 -1.9759956 -1.9747194 -1.9743281 -1.9730298 -1.9727864 -0.3397112 -0.1747514 -0.0967061 -0.0686181 0.2654332 0.3036181 0.3337667 0.3421638 0.4077252 0.4144342 0.4607619 0.4791690 0.4792325 0.5367535 0.5687310 0.5689569 0.5760814 0.5979186 0.6435252 0.6861849 0.7464540 0.7828074 0.7847613 0.9450446 0.9693787 1.0229475 1.0884726 1.2135480 1.2611874 1.2672722 1.3542049 1.3665963 1.4225066 1.5602803 1.5651225 1.6387609 1.6493377 1.6852745 1.7331094 1.7545275 1.7919714 1.8233076 1.8550971 1.8917390 1.9098821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4239.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27753 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250663 -5.7250599 -3.2471381 -3.2471338 -3.2394477 -3.2394378 -3.2140133 -3.2139971 -1.9859896 -1.9858806 -1.9846665 -1.9843611 -1.9821476 -1.9819739 -1.9812467 -1.9811419 -1.9785724 -1.9784841 -1.9783755 -1.9782363 -1.9770323 -1.9768504 -1.9762900 -1.9759937 -1.9747187 -1.9743282 -1.9730291 -1.9727864 -0.3393577 -0.1745206 -0.0964260 -0.0683716 0.2657786 0.3035646 0.3337284 0.3418284 0.4077362 0.4142665 0.4608390 0.4788316 0.4789941 0.5367025 0.5687009 0.5687689 0.5760600 0.5979513 0.6435228 0.6859560 0.7464435 0.7823904 0.7845275 0.9446127 0.9692338 1.0228820 1.0879147 1.2139505 1.2603479 1.2669551 1.3538796 1.3662762 1.4226026 1.5602718 1.5645316 1.6389234 1.6496246 1.6854518 1.7329563 1.7546877 1.7922541 1.8230166 1.8559091 1.8911615 1.9094989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4239.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3297.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27808 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250657 -5.7250593 -3.2471454 -3.2471410 -3.2394469 -3.2394371 -3.2140126 -3.2139964 -1.9859850 -1.9858764 -1.9846683 -1.9843636 -1.9821491 -1.9819757 -1.9812404 -1.9811358 -1.9785739 -1.9784860 -1.9783774 -1.9782386 -1.9770318 -1.9768505 -1.9762875 -1.9759918 -1.9747180 -1.9743282 -1.9730285 -1.9727863 -0.3390036 -0.1742900 -0.0961456 -0.0681249 0.2661234 0.3035005 0.3336896 0.3415057 0.4077463 0.4140931 0.4609149 0.4784305 0.4788236 0.5366505 0.5685809 0.5686708 0.5760386 0.5979843 0.6435208 0.6857294 0.7464332 0.7819763 0.7842962 0.9441791 0.9690876 1.0228144 1.0873582 1.2143533 1.2595086 1.2666409 1.3535572 1.3659594 1.4226997 1.5602617 1.5639391 1.6390864 1.6499122 1.6856262 1.7327954 1.7548438 1.7925369 1.8227255 1.8567252 1.8905882 1.9091146 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5934.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3297.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27863 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250651 -5.7250588 -3.2471526 -3.2471482 -3.2394461 -3.2394363 -3.2140119 -3.2139958 -1.9859804 -1.9858722 -1.9846701 -1.9843662 -1.9821506 -1.9819776 -1.9812341 -1.9811296 -1.9785755 -1.9784880 -1.9783792 -1.9782409 -1.9770314 -1.9768505 -1.9762850 -1.9759899 -1.9747173 -1.9743283 -1.9730278 -1.9727863 -0.3386489 -0.1740594 -0.0958649 -0.0678780 0.2664677 0.3034255 0.3336503 0.3411959 0.4077557 0.4139141 0.4609898 0.4780291 0.4786577 0.5365977 0.5683930 0.5686408 0.5760173 0.5980175 0.6435195 0.6855051 0.7464228 0.7815650 0.7840674 0.9437438 0.9689400 1.0227446 1.0868029 1.2147563 1.2586696 1.2663295 1.3532378 1.3656459 1.4227981 1.5602502 1.5633451 1.6392500 1.6502003 1.6857977 1.7326269 1.7549959 1.7928197 1.8224346 1.8575450 1.8900192 1.9087293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4239.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27919 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250645 -5.7250582 -3.2471598 -3.2471554 -3.2394453 -3.2394355 -3.2140113 -3.2139952 -1.9859758 -1.9858680 -1.9846720 -1.9843687 -1.9821521 -1.9819794 -1.9812279 -1.9811235 -1.9785771 -1.9784900 -1.9783811 -1.9782432 -1.9770309 -1.9768506 -1.9762825 -1.9759880 -1.9747166 -1.9743283 -1.9730272 -1.9727863 -0.3382937 -0.1738289 -0.0955839 -0.0676309 0.2668114 0.3033396 0.3336106 0.3408991 0.4077643 0.4137295 0.4610635 0.4776275 0.4784964 0.5365439 0.5682052 0.5686110 0.5759961 0.5980509 0.6435186 0.6852830 0.7464125 0.7811567 0.7838410 0.9433068 0.9687909 1.0226726 1.0862490 1.2151597 1.2578308 1.2660210 1.3529215 1.3653358 1.4228977 1.5602372 1.5627497 1.6394140 1.6504890 1.6859664 1.7324510 1.7551439 1.7931026 1.8221439 1.8583681 1.8894546 1.9083432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4239.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27974 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250640 -5.7250577 -3.2471670 -3.2471627 -3.2394445 -3.2394347 -3.2140106 -3.2139945 -1.9859712 -1.9858638 -1.9846738 -1.9843712 -1.9821536 -1.9819812 -1.9812216 -1.9811174 -1.9785787 -1.9784920 -1.9783829 -1.9782455 -1.9770304 -1.9768506 -1.9762800 -1.9759861 -1.9747159 -1.9743284 -1.9730265 -1.9727863 -0.3379379 -0.1735986 -0.0953025 -0.0673835 0.2671544 0.3032427 0.3335705 0.3406155 0.4077721 0.4135391 0.4611360 0.4772257 0.4783398 0.5364893 0.5680176 0.5685813 0.5759749 0.5980846 0.6435183 0.6850632 0.7464022 0.7807513 0.7836172 0.9428680 0.9686405 1.0225985 1.0856964 1.2155633 1.2569924 1.2657153 1.3526082 1.3650290 1.4229984 1.5602227 1.5621528 1.6395786 1.6507782 1.6861321 1.7322679 1.7552875 1.7933856 1.8218535 1.8591940 1.8888944 1.9079565 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4239.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28029 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250634 -5.7250571 -3.2471742 -3.2471699 -3.2394437 -3.2394340 -3.2140099 -3.2139939 -1.9859666 -1.9858596 -1.9846756 -1.9843737 -1.9821550 -1.9819830 -1.9812154 -1.9811113 -1.9785803 -1.9784940 -1.9783848 -1.9782477 -1.9770300 -1.9768507 -1.9762775 -1.9759841 -1.9747152 -1.9743284 -1.9730259 -1.9727863 -0.3375815 -0.1733684 -0.0950208 -0.0671360 0.2674966 0.3031346 0.3335298 0.3403453 0.4077791 0.4133430 0.4612074 0.4768238 0.4781879 0.5364336 0.5678302 0.5685517 0.5759538 0.5981186 0.6435184 0.6848456 0.7463920 0.7803488 0.7833958 0.9424276 0.9684887 1.0225221 1.0851452 1.2159672 1.2561542 1.2654125 1.3522979 1.3647255 1.4231004 1.5602066 1.5615546 1.6397436 1.6510679 1.6862948 1.7320779 1.7554269 1.7936687 1.8215633 1.8600225 1.8883389 1.9075694 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4945.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3043.497 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28084 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250628 -5.7250566 -3.2471814 -3.2471770 -3.2394429 -3.2394332 -3.2140093 -3.2139933 -1.9859621 -1.9858554 -1.9846775 -1.9843762 -1.9821565 -1.9819849 -1.9812091 -1.9811052 -1.9785818 -1.9784959 -1.9783867 -1.9782500 -1.9770295 -1.9768507 -1.9762749 -1.9759822 -1.9747145 -1.9743285 -1.9730252 -1.9727862 -0.3372245 -0.1731383 -0.0947388 -0.0668883 0.2678380 0.3030153 0.3334887 0.3400887 0.4077852 0.4131412 0.4612775 0.4764217 0.4780407 0.5363770 0.5676429 0.5685222 0.5759328 0.5981527 0.6435191 0.6846302 0.7463817 0.7799493 0.7831769 0.9419855 0.9683354 1.0224436 1.0845952 1.2163713 1.2553163 1.2651126 1.3519906 1.3644253 1.4232036 1.5601890 1.5609549 1.6399091 1.6513583 1.6864546 1.7318812 1.7555619 1.7939518 1.8212736 1.8608532 1.8877880 1.9071822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5934.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3297.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28139 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250623 -5.7250560 -3.2471885 -3.2471842 -3.2394421 -3.2394324 -3.2140086 -3.2139926 -1.9859575 -1.9858512 -1.9846793 -1.9843787 -1.9821580 -1.9819867 -1.9812029 -1.9810991 -1.9785834 -1.9784979 -1.9783885 -1.9782523 -1.9770290 -1.9768508 -1.9762724 -1.9759803 -1.9747138 -1.9743285 -1.9730246 -1.9727862 -0.3368670 -0.1729083 -0.0944564 -0.0666403 0.2681784 0.3028848 0.3334472 0.3398457 0.4077904 0.4129337 0.4613464 0.4760195 0.4778983 0.5363195 0.5674558 0.5684928 0.5759119 0.5981871 0.6435203 0.6844170 0.7463716 0.7795526 0.7829605 0.9415417 0.9681807 1.0223628 1.0840466 1.2167757 1.2544787 1.2648154 1.3516865 1.3641285 1.4233079 1.5601697 1.5603539 1.6400751 1.6516492 1.6866113 1.7316781 1.7556923 1.7942349 1.8209842 1.8616857 1.8872420 1.9067949 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3297.122 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4945.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28194 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250617 -5.7250555 -3.2471957 -3.2471914 -3.2394413 -3.2394317 -3.2140079 -3.2139920 -1.9859529 -1.9858470 -1.9846811 -1.9843812 -1.9821595 -1.9819885 -1.9811966 -1.9810930 -1.9785850 -1.9784999 -1.9783904 -1.9782546 -1.9770285 -1.9768508 -1.9762699 -1.9759784 -1.9747131 -1.9743286 -1.9730239 -1.9727862 -0.3365088 -0.1726784 -0.0941738 -0.0663922 0.2685178 0.3027432 0.3334052 0.3396164 0.4077948 0.4127204 0.4614141 0.4756173 0.4777607 0.5362609 0.5672690 0.5684635 0.5758911 0.5982218 0.6435221 0.6842060 0.7463614 0.7791589 0.7827466 0.9410963 0.9680246 1.0222799 1.0834994 1.2171804 1.2536415 1.2645212 1.3513853 1.3638350 1.4234134 1.5597515 1.5601489 1.6402415 1.6519406 1.6867650 1.7314687 1.7558182 1.7945182 1.8206953 1.8625196 1.8867009 1.9064077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4945.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2472.841 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28249 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250611 -5.7250549 -3.2472029 -3.2471986 -3.2394405 -3.2394309 -3.2140073 -3.2139914 -1.9859484 -1.9858429 -1.9846829 -1.9843837 -1.9821609 -1.9819903 -1.9811904 -1.9810869 -1.9785865 -1.9785019 -1.9783922 -1.9782568 -1.9770281 -1.9768509 -1.9762674 -1.9759765 -1.9747124 -1.9743286 -1.9730233 -1.9727862 -0.3361501 -0.1724488 -0.0938908 -0.0661439 0.2688561 0.3025904 0.3333627 0.3394010 0.4077982 0.4125014 0.4614804 0.4752150 0.4776280 0.5362013 0.5670824 0.5684343 0.5758703 0.5982566 0.6435243 0.6839972 0.7463513 0.7787681 0.7825352 0.9406492 0.9678671 1.0221947 1.0829534 1.2175853 1.2528045 1.2642298 1.3510873 1.3635449 1.4235201 1.5591478 1.5601264 1.6404083 1.6522326 1.6869155 1.7312533 1.7559395 1.7948015 1.8204070 1.8633546 1.8861648 1.9060209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2450.664 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28304 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250605 -5.7250543 -3.2472091 -3.2472058 -3.2394397 -3.2394301 -3.2140066 -3.2139906 -1.9859438 -1.9858145 -1.9846809 -1.9843861 -1.9821624 -1.9819916 -1.9811541 -1.9810808 -1.9785811 -1.9784970 -1.9783941 -1.9782591 -1.9770272 -1.9768509 -1.9762649 -1.9759676 -1.9747116 -1.9743287 -1.9730224 -1.9727861 -0.3357908 -0.1722192 -0.0936075 -0.0658950 0.2691932 0.3024266 0.3333197 0.3391993 0.4078010 0.4122772 0.4615459 0.4748141 0.4775040 0.5361406 0.5668961 0.5684058 0.5758498 0.5982917 0.6435271 0.6837950 0.7463412 0.7783802 0.7823278 0.9402024 0.9677082 1.0221073 1.0824097 1.2179920 1.2519679 1.2639412 1.3507924 1.3632596 1.4236280 1.5585429 1.5601023 1.6405755 1.6525257 1.6870630 1.7310321 1.7560560 1.7950851 1.8201193 1.8641903 1.8856339 1.9056350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28359 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250600 -5.7250538 -3.2472163 -3.2472125 -3.2394390 -3.2394293 -3.2140057 -3.2139900 -1.9859377 -1.9858103 -1.9846828 -1.9843742 -1.9821639 -1.9819934 -1.9811480 -1.9810713 -1.9785827 -1.9784990 -1.9783842 -1.9782291 -1.9770268 -1.9768450 -1.9762604 -1.9759657 -1.9747109 -1.9743264 -1.9730217 -1.9727855 -0.3354310 -0.1719898 -0.0933235 -0.0656463 0.2695293 0.3022520 0.3332763 0.3390116 0.4078026 0.4120467 0.4616096 0.4744118 0.4773810 0.5360795 0.5667199 0.5683768 0.5758293 0.5983275 0.6435337 0.6835906 0.7463312 0.7779957 0.7821214 0.9397520 0.9675478 1.0220179 1.0818665 1.2183974 1.2511320 1.2636555 1.3505035 1.3629762 1.4237371 1.5579367 1.5600797 1.6407438 1.6528188 1.6872073 1.7308054 1.7561678 1.7953685 1.8198334 1.8650293 1.8851083 1.9052492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28414 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250594 -5.7250532 -3.2472234 -3.2472197 -3.2394382 -3.2394285 -3.2140050 -3.2139894 -1.9859332 -1.9858062 -1.9846846 -1.9843767 -1.9821654 -1.9819952 -1.9811418 -1.9810652 -1.9785843 -1.9785010 -1.9783861 -1.9782314 -1.9770263 -1.9768451 -1.9762579 -1.9759638 -1.9747102 -1.9743264 -1.9730211 -1.9727854 -0.3350706 -0.1717606 -0.0930396 -0.0653974 0.2698635 0.3020665 0.3332325 0.3388376 0.4078032 0.4118104 0.4616720 0.4740095 0.4772630 0.5360167 0.5665342 0.5683478 0.5758088 0.5983629 0.6435374 0.6833882 0.7463212 0.7776137 0.7819174 0.9393001 0.9673860 1.0219261 1.0813246 1.2188031 1.2502961 1.2633727 1.3502148 1.3626962 1.4238473 1.5573292 1.5600523 1.6409117 1.6531125 1.6873483 1.7305732 1.7562745 1.7956520 1.8195470 1.8658654 1.8845881 1.9048642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4163.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28469 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250588 -5.7250527 -3.2472306 -3.2472269 -3.2394374 -3.2394278 -3.2140043 -3.2139888 -1.9859286 -1.9858021 -1.9846864 -1.9843793 -1.9821668 -1.9819970 -1.9811356 -1.9810591 -1.9785859 -1.9785029 -1.9783880 -1.9782337 -1.9770258 -1.9768452 -1.9762554 -1.9759619 -1.9747095 -1.9743265 -1.9730204 -1.9727854 -0.3347096 -0.1715315 -0.0927554 -0.0651483 0.2701961 0.3018706 0.3331881 0.3386773 0.4078029 0.4115683 0.4617330 0.4736072 0.4771500 0.5359528 0.5663488 0.5683189 0.5757884 0.5983986 0.6435416 0.6831880 0.7463113 0.7772346 0.7817159 0.9388465 0.9672227 1.0218320 1.0807840 1.2192090 1.2494605 1.2630927 1.3499291 1.3624195 1.4239586 1.5567204 1.5600231 1.6410800 1.6534067 1.6874862 1.7303357 1.7563763 1.7959356 1.8192614 1.8667012 1.8840733 1.9044801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2590.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28524 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250583 -5.7250521 -3.2472377 -3.2472340 -3.2394366 -3.2394270 -3.2140037 -3.2139881 -1.9859241 -1.9857980 -1.9846883 -1.9843818 -1.9821683 -1.9819988 -1.9811295 -1.9810530 -1.9785874 -1.9785049 -1.9783898 -1.9782360 -1.9770253 -1.9768452 -1.9762528 -1.9759599 -1.9747088 -1.9743266 -1.9730197 -1.9727854 -0.3343481 -0.1713026 -0.0924708 -0.0648991 0.2705269 0.3016643 0.3331433 0.3385307 0.4078016 0.4113206 0.4617927 0.4732051 0.4770419 0.5358877 0.5661637 0.5682901 0.5757681 0.5984345 0.6435464 0.6829899 0.7463013 0.7768585 0.7815168 0.9383913 0.9670580 1.0217357 1.0802449 1.2196151 1.2486253 1.2628156 1.3496466 1.3621462 1.4240711 1.5561105 1.5599922 1.6412485 1.6537014 1.6876207 1.7300933 1.7564730 1.7962193 1.8189765 1.8675363 1.8835641 1.9040971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2428.619 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28579 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250577 -5.7250516 -3.2472449 -3.2472412 -3.2394358 -3.2394262 -3.2140030 -3.2139875 -1.9859195 -1.9857939 -1.9846901 -1.9843843 -1.9821698 -1.9820007 -1.9811233 -1.9810469 -1.9785890 -1.9785069 -1.9783917 -1.9782384 -1.9770249 -1.9768453 -1.9762503 -1.9759580 -1.9747081 -1.9743266 -1.9730191 -1.9727854 -0.3339860 -0.1710739 -0.0921860 -0.0646496 0.2708558 0.3014481 0.3330980 0.3383976 0.4077993 0.4110671 0.4618509 0.4728030 0.4769387 0.5358216 0.5659790 0.5682614 0.5757479 0.5984706 0.6435516 0.6827939 0.7462914 0.7764853 0.7813203 0.9379345 0.9668919 1.0216371 1.0797070 1.2200215 1.2477904 1.2625413 1.3493672 1.3618763 1.4241848 1.5554994 1.5599596 1.6414173 1.6539968 1.6877520 1.7298460 1.7565646 1.7965030 1.8186925 1.8683704 1.8830607 1.9037153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28634 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250571 -5.7250510 -3.2472520 -3.2472483 -3.2394350 -3.2394255 -3.2140024 -3.2139869 -1.9859150 -1.9857899 -1.9846919 -1.9843868 -1.9821712 -1.9820025 -1.9811172 -1.9810409 -1.9785906 -1.9785089 -1.9783935 -1.9782407 -1.9770244 -1.9768454 -1.9762478 -1.9759561 -1.9747074 -1.9743267 -1.9730184 -1.9727854 -0.3336233 -0.1708454 -0.0919009 -0.0644000 0.2711826 0.3012222 0.3330523 0.3382778 0.4077960 0.4108079 0.4619078 0.4724012 0.4768405 0.5357542 0.5657948 0.5682327 0.5757278 0.5985069 0.6435573 0.6826000 0.7462816 0.7761151 0.7811262 0.9374761 0.9667243 1.0215363 1.0791706 1.2204281 1.2469560 1.2622699 1.3490910 1.3616098 1.4242996 1.5548871 1.5599253 1.6415864 1.6542926 1.6878799 1.7295940 1.7566509 1.7967868 1.8184093 1.8692032 1.8825631 1.9033348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7285.856 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28689 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250566 -5.7250505 -3.2472591 -3.2472554 -3.2394342 -3.2394247 -3.2140017 -3.2139862 -1.9859105 -1.9857858 -1.9846937 -1.9843893 -1.9821727 -1.9820043 -1.9811110 -1.9810348 -1.9785921 -1.9785108 -1.9783953 -1.9782430 -1.9770239 -1.9768455 -1.9762453 -1.9759542 -1.9747067 -1.9743267 -1.9730178 -1.9727853 -0.3332600 -0.1706170 -0.0916155 -0.0641502 0.2715071 0.3009870 0.3330060 0.3381714 0.4077916 0.4105430 0.4619633 0.4719995 0.4767473 0.5356857 0.5656109 0.5682041 0.5757078 0.5985434 0.6435635 0.6824081 0.7462717 0.7757478 0.7809346 0.9370162 0.9665553 1.0214332 1.0786355 1.2208349 1.2461219 1.2620014 1.3488178 1.3613467 1.4244155 1.5542736 1.5598891 1.6417558 1.6545891 1.6880045 1.7293376 1.7567319 1.7970706 1.8181271 1.8700343 1.8820714 1.9029559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2590.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28744 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250560 -5.7250499 -3.2472663 -3.2472626 -3.2394334 -3.2394239 -3.2140010 -3.2139856 -1.9859060 -1.9857817 -1.9846955 -1.9843918 -1.9821741 -1.9820061 -1.9811049 -1.9810287 -1.9785937 -1.9785128 -1.9783972 -1.9782453 -1.9770234 -1.9768456 -1.9762428 -1.9759523 -1.9747059 -1.9743268 -1.9730171 -1.9727853 -0.3328962 -0.1703889 -0.0913297 -0.0639003 0.2718290 0.3007429 0.3329593 0.3380779 0.4077861 0.4102724 0.4620173 0.4715980 0.4766590 0.5356160 0.5654275 0.5681755 0.5756879 0.5985801 0.6435701 0.6822184 0.7462620 0.7753835 0.7807454 0.9365547 0.9663849 1.0213278 1.0781017 1.2212419 1.2452882 1.2617357 1.3485479 1.3610869 1.4245326 1.5536591 1.5598512 1.6419254 1.6548860 1.6881257 1.7290768 1.7568074 1.7973545 1.8178458 1.8708635 1.8815858 1.9025785 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2428.619 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28800 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250554 -5.7250494 -3.2472734 -3.2472697 -3.2394327 -3.2394232 -3.2140004 -3.2139850 -1.9859015 -1.9857776 -1.9846973 -1.9843942 -1.9821756 -1.9820079 -1.9810987 -1.9810226 -1.9785952 -1.9785148 -1.9783990 -1.9782476 -1.9770229 -1.9768456 -1.9762403 -1.9759504 -1.9747052 -1.9743269 -1.9730164 -1.9727853 -0.3325319 -0.1701609 -0.0910437 -0.0636501 0.2721481 0.3004904 0.3329122 0.3379974 0.4077796 0.4099961 0.4620700 0.4711968 0.4765757 0.5355450 0.5652445 0.5681470 0.5756681 0.5986169 0.6435773 0.6820306 0.7462522 0.7750222 0.7805587 0.9360917 0.9662129 1.0212202 1.0775693 1.2216492 1.2444549 1.2614729 1.3482811 1.3608306 1.4246508 1.5530434 1.5598115 1.6420951 1.6551836 1.6882434 1.7288120 1.7568775 1.7976385 1.8175656 1.8716904 1.8811064 1.9022029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4163.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28855 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250549 -5.7250488 -3.2472805 -3.2472768 -3.2394319 -3.2394224 -3.2139997 -3.2139844 -1.9858970 -1.9857736 -1.9846991 -1.9843967 -1.9821770 -1.9820097 -1.9810926 -1.9810166 -1.9785968 -1.9785167 -1.9784009 -1.9782499 -1.9770225 -1.9768457 -1.9762377 -1.9759484 -1.9747045 -1.9743269 -1.9730158 -1.9727853 -0.3321669 -0.1699332 -0.0907574 -0.0633998 0.2724642 0.3002300 0.3328646 0.3379294 0.4077719 0.4097143 0.4621212 0.4707958 0.4764972 0.5354728 0.5650621 0.5681186 0.5756485 0.5986539 0.6435849 0.6818449 0.7462425 0.7746637 0.7803745 0.9356271 0.9660396 1.0211103 1.0770383 1.2220567 1.2436220 1.2612129 1.3480175 1.3605776 1.4247701 1.5524266 1.5597700 1.6422651 1.6554816 1.6883577 1.7285431 1.7569419 1.7979225 1.8172864 1.8725146 1.8806332 1.9018291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28910 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250543 -5.7250483 -3.2472876 -3.2472839 -3.2394311 -3.2394217 -3.2139991 -3.2139837 -1.9858925 -1.9857695 -1.9847009 -1.9843992 -1.9821785 -1.9820115 -1.9810865 -1.9810105 -1.9785984 -1.9785187 -1.9784027 -1.9782522 -1.9770220 -1.9768458 -1.9762352 -1.9759465 -1.9747038 -1.9743270 -1.9730151 -1.9727853 -0.3318014 -0.1697057 -0.0904708 -0.0631494 0.2727770 0.2999622 0.3328164 0.3378738 0.4077631 0.4094268 0.4621710 0.4703952 0.4764237 0.5353993 0.5648802 0.5680902 0.5756289 0.5986911 0.6435930 0.6816612 0.7462329 0.7743083 0.7801928 0.9351611 0.9658648 1.0209982 1.0765087 1.2224644 1.2427896 1.2609558 1.3477570 1.3603280 1.4248905 1.5518087 1.5597266 1.6424352 1.6557803 1.6884685 1.7282705 1.7570007 1.7982066 1.8170083 1.8733360 1.8801665 1.9014573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28965 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250538 -5.7250477 -3.2472947 -3.2472910 -3.2394303 -3.2394209 -3.2139984 -3.2139831 -1.9858880 -1.9857654 -1.9847027 -1.9844017 -1.9821799 -1.9820133 -1.9810804 -1.9810045 -1.9785999 -1.9785206 -1.9784045 -1.9782546 -1.9770215 -1.9768459 -1.9762327 -1.9759446 -1.9747031 -1.9743270 -1.9730145 -1.9727852 -0.3314354 -0.1694784 -0.0901839 -0.0628987 0.2730861 0.2996875 0.3327679 0.3378304 0.4077531 0.4091337 0.4622195 0.4699949 0.4763550 0.5353245 0.5646988 0.5680619 0.5756095 0.5987285 0.6436016 0.6814796 0.7462232 0.7739558 0.7800135 0.9346935 0.9656885 1.0208838 1.0759805 1.2228723 1.2419575 1.2607015 1.3474997 1.3600819 1.4250120 1.5511899 1.5596813 1.6426054 1.6560794 1.6885757 1.7279941 1.7570538 1.7984907 1.8167313 1.8741541 1.8797062 1.9010876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3238.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4163.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29020 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250532 -5.7250472 -3.2473018 -3.2472981 -3.2394295 -3.2394201 -3.2139978 -3.2139825 -1.9858835 -1.9857614 -1.9847045 -1.9844042 -1.9821814 -1.9820151 -1.9810743 -1.9809984 -1.9786015 -1.9785226 -1.9784064 -1.9782569 -1.9770210 -1.9768460 -1.9762302 -1.9759427 -1.9747024 -1.9743271 -1.9730138 -1.9727852 -0.3310688 -0.1692513 -0.0898968 -0.0626480 0.2733912 0.2994067 0.3327188 0.3377987 0.4077420 0.4088351 0.4622665 0.4695949 0.4762911 0.5352485 0.5645180 0.5680336 0.5755903 0.5987660 0.6436106 0.6812999 0.7462137 0.7736062 0.7798366 0.9342244 0.9655107 1.0207671 1.0754536 1.2232804 1.2411259 1.2604501 1.3472457 1.3598392 1.4251347 1.5505699 1.5596342 1.6427757 1.6563791 1.6886794 1.7277143 1.7571010 1.7987750 1.8164556 1.8749687 1.8792525 1.9007201 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3238.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29075 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250526 -5.7250466 -3.2473089 -3.2473052 -3.2394287 -3.2394194 -3.2139971 -3.2139819 -1.9858790 -1.9857574 -1.9847063 -1.9844067 -1.9821828 -1.9820168 -1.9810681 -1.9809924 -1.9786030 -1.9785246 -1.9784082 -1.9782592 -1.9770205 -1.9768460 -1.9762277 -1.9759408 -1.9747016 -1.9743272 -1.9730131 -1.9727852 -0.3307016 -0.1690244 -0.0896093 -0.0623970 0.2736920 0.2991204 0.3326693 0.3377787 0.4077296 0.4085309 0.4623122 0.4691954 0.4762320 0.5351710 0.5643377 0.5680053 0.5755711 0.5988037 0.6436201 0.6811222 0.7462041 0.7732597 0.7796622 0.9337539 0.9653316 1.0206481 1.0749281 1.2236887 1.2402947 1.2602015 1.3469948 1.3595998 1.4252585 1.5499490 1.5595852 1.6429461 1.6566794 1.6887795 1.7274312 1.7571423 1.7990592 1.8161810 1.8757795 1.8788056 1.9003550 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29130 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250521 -5.7250461 -3.2473160 -3.2473123 -3.2394279 -3.2394186 -3.2139965 -3.2139812 -1.9858745 -1.9857533 -1.9847080 -1.9844091 -1.9821843 -1.9820186 -1.9810620 -1.9809864 -1.9786045 -1.9785265 -1.9784100 -1.9782614 -1.9770201 -1.9768461 -1.9762252 -1.9759388 -1.9747009 -1.9743272 -1.9730125 -1.9727852 -0.3303339 -0.1687978 -0.0893216 -0.0621459 0.2739880 0.2988294 0.3326193 0.3377699 0.4077161 0.4082213 0.4623565 0.4687964 0.4761777 0.5350922 0.5641581 0.5679771 0.5755521 0.5988415 0.6436301 0.6809465 0.7461946 0.7729160 0.7794903 0.9332819 0.9651509 1.0205268 1.0744040 1.2240972 1.2394640 1.2599558 1.3467471 1.3593639 1.4253833 1.5493270 1.5595343 1.6431166 1.6569802 1.6888760 1.7271448 1.7571776 1.7993436 1.8159077 1.8765861 1.8783655 1.8999922 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29185 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250515 -5.7250455 -3.2473230 -3.2473194 -3.2394272 -3.2394179 -3.2139958 -3.2139806 -1.9858701 -1.9857493 -1.9847098 -1.9844116 -1.9821857 -1.9820204 -1.9810559 -1.9809803 -1.9786061 -1.9785285 -1.9784118 -1.9782637 -1.9770196 -1.9768462 -1.9762226 -1.9759369 -1.9747002 -1.9743273 -1.9730118 -1.9727852 -0.3299657 -0.1685714 -0.0890335 -0.0618947 0.2742787 0.2985343 0.3325688 0.3377721 0.4077012 0.4079061 0.4623994 0.4683978 0.4761281 0.5350121 0.5639792 0.5679489 0.5755332 0.5988795 0.6436406 0.6807727 0.7461852 0.7725754 0.7793208 0.9328084 0.9649688 1.0204032 1.0738813 1.2245059 1.2386338 1.2597130 1.3465026 1.3591314 1.4255093 1.5487041 1.5594814 1.6432870 1.6572816 1.6889688 1.7268554 1.7572068 1.7996279 1.8156356 1.8773884 1.8779323 1.8996320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29240 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250510 -5.7250450 -3.2473301 -3.2473265 -3.2394264 -3.2394171 -3.2139951 -3.2139800 -1.9858656 -1.9857453 -1.9847116 -1.9844141 -1.9821872 -1.9820222 -1.9810498 -1.9809743 -1.9786076 -1.9785304 -1.9784137 -1.9782660 -1.9770191 -1.9768463 -1.9762201 -1.9759350 -1.9746995 -1.9743274 -1.9730111 -1.9727851 -0.3295968 -0.1683453 -0.0887453 -0.0616433 0.2745636 0.2982360 0.3325179 0.3377849 0.4075856 0.4076851 0.4624411 0.4679998 0.4760831 0.5349305 0.5638009 0.5679207 0.5755145 0.5989177 0.6436515 0.6806008 0.7461758 0.7722377 0.7791538 0.9323335 0.9647852 1.0202774 1.0733599 1.2249148 1.2378039 1.2594729 1.3462613 1.3589023 1.4256363 1.5480802 1.5594266 1.6434575 1.6575835 1.6890579 1.7265630 1.7572299 1.7999124 1.8153649 1.8775062 1.8781859 1.8992745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4163.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29295 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250504 -5.7250444 -3.2473372 -3.2473335 -3.2394256 -3.2394163 -3.2139945 -3.2139794 -1.9858611 -1.9857413 -1.9847133 -1.9844165 -1.9821886 -1.9820240 -1.9810438 -1.9809683 -1.9786092 -1.9785323 -1.9784155 -1.9782683 -1.9770186 -1.9768464 -1.9762176 -1.9759331 -1.9746988 -1.9743274 -1.9730105 -1.9727851 -0.3292275 -0.1681195 -0.0884567 -0.0613918 0.2748422 0.2979354 0.3324665 0.3378081 0.4072597 0.4076677 0.4624814 0.4676023 0.4760427 0.5348475 0.5636233 0.5678926 0.5754959 0.5989560 0.6436628 0.6804309 0.7461664 0.7719030 0.7789892 0.9318571 0.9646002 1.0201492 1.0728400 1.2253239 1.2369746 1.2592358 1.3460232 1.3586767 1.4257644 1.5474554 1.5593699 1.6436280 1.6578860 1.6891433 1.7262679 1.7572467 1.8001969 1.8150956 1.8770872 1.8789784 1.8989197 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4163.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29350 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250498 -5.7250439 -3.2473442 -3.2473406 -3.2394248 -3.2394156 -3.2139938 -3.2139788 -1.9858567 -1.9857373 -1.9847151 -1.9844190 -1.9821900 -1.9820258 -1.9810377 -1.9809623 -1.9786107 -1.9785343 -1.9784173 -1.9782706 -1.9770181 -1.9768464 -1.9762151 -1.9759312 -1.9746980 -1.9743275 -1.9730098 -1.9727851 -0.3288575 -0.1678939 -0.0881679 -0.0611401 0.2751139 0.2976335 0.3324146 0.3378414 0.4069285 0.4076489 0.4625204 0.4672054 0.4760068 0.5347631 0.5634464 0.5678645 0.5754775 0.5989944 0.6436746 0.6802629 0.7461571 0.7715712 0.7788271 0.9313794 0.9644137 1.0200188 1.0723215 1.2257331 1.2361457 1.2590015 1.3457884 1.3584545 1.4258937 1.5468297 1.5593112 1.6437983 1.6581890 1.6892250 1.7259701 1.7572572 1.8004814 1.8148276 1.8766755 1.8797657 1.8985677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29405 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250493 -5.7250434 -3.2473513 -3.2473476 -3.2394241 -3.2394148 -3.2139932 -3.2139781 -1.9858522 -1.9857333 -1.9847169 -1.9844214 -1.9821915 -1.9820276 -1.9810316 -1.9809563 -1.9786122 -1.9785362 -1.9784191 -1.9782729 -1.9770176 -1.9768465 -1.9762126 -1.9759293 -1.9746973 -1.9743276 -1.9730091 -1.9727851 -0.3284871 -0.1676685 -0.0878787 -0.0608883 0.2753779 0.2973312 0.3323622 0.3378844 0.4065919 0.4076288 0.4625582 0.4668091 0.4759754 0.5346771 0.5632703 0.5678364 0.5754592 0.5990330 0.6436869 0.6800968 0.7461478 0.7712424 0.7786674 0.9309002 0.9642257 1.0198860 1.0718043 1.2261426 1.2353174 1.2587700 1.3455568 1.3582357 1.4260240 1.5462030 1.5592504 1.6439686 1.6584925 1.6893028 1.7256698 1.7572613 1.8007660 1.8145611 1.8762711 1.8805475 1.8982187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29460 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250487 -5.7250428 -3.2473583 -3.2473547 -3.2394233 -3.2394141 -3.2139925 -3.2139775 -1.9858478 -1.9857293 -1.9847186 -1.9844239 -1.9821929 -1.9820293 -1.9810255 -1.9809503 -1.9786138 -1.9785381 -1.9784209 -1.9782752 -1.9770171 -1.9768466 -1.9762100 -1.9759273 -1.9746966 -1.9743276 -1.9730085 -1.9727851 -0.3281160 -0.1674435 -0.0875894 -0.0606364 0.2756335 0.2970297 0.3323094 0.3379368 0.4062501 0.4076073 0.4625947 0.4664135 0.4759484 0.5345897 0.5630950 0.5678083 0.5754410 0.5990717 0.6436996 0.6799326 0.7461386 0.7709166 0.7785102 0.9304196 0.9640362 1.0197510 1.0712885 1.2265522 1.2344895 1.2585414 1.3453284 1.3580203 1.4261553 1.5455754 1.5591877 1.6441388 1.6587966 1.6893768 1.7253671 1.7572590 1.8010506 1.8142961 1.8758741 1.8813234 1.8978727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29515 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250482 -5.7250423 -3.2473654 -3.2473617 -3.2394225 -3.2394133 -3.2139919 -3.2139769 -1.9858434 -1.9857253 -1.9847204 -1.9844263 -1.9821943 -1.9820311 -1.9810195 -1.9809443 -1.9786153 -1.9785401 -1.9784227 -1.9782774 -1.9770167 -1.9768467 -1.9762075 -1.9759254 -1.9746959 -1.9743277 -1.9730078 -1.9727851 -0.3277445 -0.1672187 -0.0872997 -0.0603843 0.2758798 0.2967300 0.3322561 0.3379984 0.4059031 0.4075844 0.4626300 0.4660187 0.4759257 0.5345008 0.5629204 0.5677802 0.5754231 0.5991106 0.6437127 0.6797703 0.7461294 0.7705938 0.7783554 0.9299377 0.9638453 1.0196136 1.0707742 1.2269620 1.2336621 1.2583156 1.3451032 1.3578084 1.4262878 1.5449470 1.5591230 1.6443088 1.6591012 1.6894470 1.7250622 1.7572501 1.8013353 1.8140325 1.8754847 1.8820933 1.8975298 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2590.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29570 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250476 -5.7250417 -3.2473724 -3.2473688 -3.2394217 -3.2394126 -3.2139912 -3.2139763 -1.9858389 -1.9857213 -1.9847221 -1.9844288 -1.9821957 -1.9820329 -1.9810134 -1.9809383 -1.9786168 -1.9785420 -1.9784245 -1.9782797 -1.9770162 -1.9768468 -1.9762050 -1.9759235 -1.9746952 -1.9743277 -1.9730071 -1.9727850 -0.3273723 -0.1669942 -0.0870098 -0.0601321 0.2761161 0.2964334 0.3322023 0.3380687 0.4055510 0.4075600 0.4626642 0.4656245 0.4759072 0.5344104 0.5627467 0.5677522 0.5754053 0.5991495 0.6437264 0.6796098 0.7461203 0.7702739 0.7782030 0.9294544 0.9636529 1.0194739 1.0702612 1.2273720 1.2328352 1.2580926 1.3448813 1.3575999 1.4264213 1.5443177 1.5590562 1.6444787 1.6594064 1.6895133 1.7247551 1.7572346 1.8016200 1.8137705 1.8751030 1.8828569 1.8971901 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2590.527 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29626 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250471 -5.7250412 -3.2473794 -3.2473758 -3.2394209 -3.2394118 -3.2139906 -3.2139757 -1.9858345 -1.9857173 -1.9847238 -1.9844312 -1.9821972 -1.9820347 -1.9810074 -1.9809323 -1.9786183 -1.9785439 -1.9784263 -1.9782820 -1.9770157 -1.9768469 -1.9762025 -1.9759216 -1.9746944 -1.9743278 -1.9730065 -1.9727850 -0.3269997 -0.1667700 -0.0867197 -0.0598798 0.2763412 0.2961412 0.3321480 0.3381476 0.4051937 0.4075342 0.4626972 0.4652312 0.4758929 0.5343183 0.5625738 0.5677242 0.5753876 0.5991886 0.6437404 0.6794512 0.7461112 0.7699570 0.7780530 0.9289697 0.9634591 1.0193320 1.0697497 1.2277821 1.2320088 1.2578725 1.3446626 1.3573948 1.4265559 1.5436876 1.5589873 1.6446483 1.6597121 1.6895757 1.7244460 1.7572125 1.8019048 1.8135100 1.8747289 1.8836138 1.8968537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2590.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29681 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250465 -5.7250406 -3.2473864 -3.2473828 -3.2394202 -3.2394111 -3.2139899 -3.2139751 -1.9858301 -1.9857134 -1.9847256 -1.9844337 -1.9821986 -1.9820364 -1.9810013 -1.9809263 -1.9786198 -1.9785458 -1.9784281 -1.9782842 -1.9770152 -1.9768469 -1.9761999 -1.9759197 -1.9746937 -1.9743279 -1.9730058 -1.9727850 -0.3266265 -0.1665461 -0.0864292 -0.0596273 0.2765541 0.2958547 0.3320933 0.3382347 0.4048314 0.4075069 0.4627292 0.4648387 0.4758827 0.5342247 0.5624018 0.5676961 0.5753701 0.5992278 0.6437549 0.6792943 0.7461022 0.7696430 0.7779055 0.9284837 0.9632638 1.0191877 1.0692396 1.2281924 1.2311829 1.2576552 1.3444472 1.3571932 1.4266915 1.5430566 1.5589164 1.6448176 1.6600184 1.6896342 1.7241350 1.7571835 1.8021896 1.8132511 1.8743627 1.8843640 1.8965207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29736 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250459 -5.7250401 -3.2473934 -3.2473898 -3.2394194 -3.2394103 -3.2139893 -3.2139744 -1.9858257 -1.9857094 -1.9847273 -1.9844361 -1.9822000 -1.9820382 -1.9809953 -1.9809204 -1.9786214 -1.9785478 -1.9784299 -1.9782865 -1.9770147 -1.9768470 -1.9761974 -1.9759178 -1.9746930 -1.9743279 -1.9730051 -1.9727850 -0.3262527 -0.1663226 -0.0861386 -0.0593747 0.2767537 0.2955755 0.3320381 0.3383298 0.4044640 0.4074780 0.4627600 0.4644470 0.4758765 0.5341295 0.5622307 0.5676681 0.5753528 0.5992671 0.6437698 0.6791394 0.7460932 0.7693320 0.7777604 0.9279964 0.9630670 1.0190411 1.0687308 1.2286029 1.2303576 1.2574408 1.3442350 1.3569950 1.4268282 1.5424249 1.5588434 1.6449867 1.6603252 1.6896887 1.7238222 1.7571478 1.8024745 1.8129938 1.8740044 1.8851070 1.8961912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9714.475 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29791 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250454 -5.7250396 -3.2474004 -3.2473968 -3.2394186 -3.2394096 -3.2139886 -3.2139738 -1.9858213 -1.9857055 -1.9847290 -1.9844385 -1.9822014 -1.9820400 -1.9809892 -1.9809144 -1.9786229 -1.9785497 -1.9784317 -1.9782888 -1.9770142 -1.9768471 -1.9761949 -1.9759158 -1.9746922 -1.9743280 -1.9730044 -1.9727850 -0.3258784 -0.1660993 -0.0858476 -0.0591221 0.2769387 0.2953050 0.3319824 0.3384324 0.4040918 0.4074476 0.4627899 0.4640563 0.4758742 0.5340327 0.5620605 0.5676401 0.5753357 0.5993066 0.6437852 0.6789862 0.7460843 0.7690240 0.7776177 0.9275077 0.9628687 1.0188922 1.0682235 1.2290135 1.2295328 1.2572291 1.3440261 1.3568003 1.4269660 1.5417923 1.5587683 1.6451555 1.6606325 1.6897392 1.7235078 1.7571052 1.8027594 1.8127382 1.8736541 1.8858427 1.8958652 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2450.664 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29846 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250448 -5.7250390 -3.2474074 -3.2474049 -3.2394178 -3.2394090 -3.2139883 -3.2139732 -1.9858382 -1.9857015 -1.9847307 -1.9844418 -1.9822164 -1.9820417 -1.9809832 -1.9809109 -1.9786244 -1.9785516 -1.9785003 -1.9782961 -1.9770137 -1.9768488 -1.9761975 -1.9759139 -1.9746915 -1.9743397 -1.9730038 -1.9727855 -0.3255036 -0.1658766 -0.0855565 -0.0588692 0.2771072 0.2950446 0.3319258 0.3385424 0.4037146 0.4074155 0.4628187 0.4636665 0.4758757 0.5339335 0.5618782 0.5676121 0.5753188 0.5993450 0.6437920 0.6788348 0.7460744 0.7687189 0.7774774 0.9270178 0.9626690 1.0187407 1.0677176 1.2287085 1.2294243 1.2570203 1.3438201 1.3566090 1.4271048 1.5411588 1.5586904 1.6453239 1.6609404 1.6897856 1.7231914 1.7570552 1.8030443 1.8124826 1.8733098 1.8865694 1.8955428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2450.664 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29901 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250443 -5.7250385 -3.2474144 -3.2474119 -3.2394171 -3.2394083 -3.2139876 -3.2139726 -1.9858338 -1.9856976 -1.9847324 -1.9844442 -1.9822179 -1.9820435 -1.9809772 -1.9809049 -1.9786259 -1.9785535 -1.9785022 -1.9782984 -1.9770132 -1.9768489 -1.9761950 -1.9759120 -1.9746908 -1.9743398 -1.9730031 -1.9727855 -0.3251283 -0.1656540 -0.0852651 -0.0586163 0.2772590 0.2947965 0.3318692 0.3386596 0.4033325 0.4073819 0.4628466 0.4632778 0.4758809 0.5338334 0.5617099 0.5675840 0.5753021 0.5993846 0.6438082 0.6786852 0.7460656 0.7684168 0.7773396 0.9265265 0.9624678 1.0185871 1.0672131 1.2278848 1.2298352 1.2568143 1.3436177 1.3564211 1.4272446 1.5405247 1.5586111 1.6454919 1.6612488 1.6898280 1.7228739 1.7569986 1.8033292 1.8122304 1.8729757 1.8872897 1.8952241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2450.664 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29956 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250437 -5.7250380 -3.2474214 -3.2474189 -3.2394163 -3.2394075 -3.2139870 -3.2139720 -1.9858294 -1.9856937 -1.9847341 -1.9844466 -1.9822193 -1.9820452 -1.9809712 -1.9808990 -1.9786274 -1.9785554 -1.9785041 -1.9783007 -1.9770127 -1.9768490 -1.9761924 -1.9759101 -1.9746901 -1.9743399 -1.9730024 -1.9727855 -0.3247524 -0.1654317 -0.0849734 -0.0583633 0.2773921 0.2945620 0.3318120 0.3387836 0.4029457 0.4073465 0.4628736 0.4628900 0.4758898 0.5337316 0.5615426 0.5675560 0.5752855 0.5994244 0.6438249 0.6785373 0.7460568 0.7681177 0.7772042 0.9260340 0.9622651 1.0184313 1.0667100 1.2270616 1.2302463 1.2566112 1.3434185 1.3562367 1.4273855 1.5398898 1.5585296 1.6456595 1.6615577 1.6898664 1.7225552 1.7569350 1.8036142 1.8119800 1.8726499 1.8880020 1.8949093 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30011 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250432 -5.7250374 -3.2474283 -3.2474258 -3.2394155 -3.2394068 -3.2139863 -3.2139714 -1.9858251 -1.9856897 -1.9847359 -1.9844490 -1.9822208 -1.9820470 -1.9809652 -1.9808931 -1.9786289 -1.9785573 -1.9785060 -1.9783029 -1.9770122 -1.9768491 -1.9761899 -1.9759082 -1.9746893 -1.9743400 -1.9730017 -1.9727855 -0.3243759 -0.1652098 -0.0846815 -0.0581102 0.2775050 0.2943430 0.3317544 0.3389142 0.4025541 0.4073095 0.4625034 0.4628998 0.4759022 0.5336281 0.5613764 0.5675280 0.5752692 0.5994642 0.6438419 0.6783913 0.7460481 0.7678215 0.7770711 0.9255403 0.9620610 1.0182731 1.0662084 1.2262390 1.2306575 1.2564108 1.3432226 1.3560558 1.4275274 1.5392542 1.5584459 1.6458266 1.6618672 1.6899006 1.7222352 1.7568643 1.8038992 1.8117313 1.8723324 1.8887061 1.8945982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4201.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2800.758 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30066 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250426 -5.7250369 -3.2474353 -3.2474328 -3.2394148 -3.2394060 -3.2139857 -3.2139707 -1.9858207 -1.9856858 -1.9847375 -1.9844514 -1.9822222 -1.9820487 -1.9809592 -1.9808871 -1.9786304 -1.9785592 -1.9785080 -1.9783052 -1.9770118 -1.9768492 -1.9761874 -1.9759063 -1.9746886 -1.9743401 -1.9730011 -1.9727854 -0.3239989 -0.1649882 -0.0843894 -0.0578569 0.2775963 0.2941411 0.3316963 0.3390511 0.4021578 0.4072708 0.4621179 0.4629251 0.4759180 0.5335229 0.5612112 0.5674999 0.5752530 0.5995042 0.6438594 0.6782469 0.7460394 0.7675284 0.7769405 0.9250453 0.9618554 1.0181126 1.0657081 1.2254170 1.2310688 1.2562133 1.3430300 1.3558783 1.4276704 1.5386179 1.5583601 1.6459933 1.6621773 1.6899307 1.7219142 1.7567864 1.8041843 1.8114844 1.8720233 1.8894017 1.8942911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3267.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4201.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2800.758 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30121 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250421 -5.7250363 -3.2474422 -3.2474398 -3.2394140 -3.2394053 -3.2139850 -3.2139701 -1.9858163 -1.9856819 -1.9847392 -1.9844538 -1.9822237 -1.9820505 -1.9809532 -1.9808812 -1.9786319 -1.9785611 -1.9785099 -1.9783075 -1.9770113 -1.9768493 -1.9761849 -1.9759044 -1.9746879 -1.9743402 -1.9730004 -1.9727854 -0.3236214 -0.1647670 -0.0840970 -0.0576036 0.2776646 0.2939579 0.3316378 0.3391942 0.4017569 0.4072302 0.4617335 0.4629496 0.4759372 0.5334159 0.5610470 0.5674718 0.5752371 0.5995442 0.6438774 0.6781043 0.7460308 0.7672381 0.7768123 0.9245491 0.9616483 1.0179498 1.0652093 1.2245955 1.2314803 1.2560186 1.3428406 1.3557043 1.4278144 1.5379809 1.5582721 1.6461593 1.6624878 1.6899566 1.7215921 1.7567013 1.8044693 1.8112394 1.8717227 1.8900886 1.8939880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4201.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2614.041 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30176 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250415 -5.7250358 -3.2474492 -3.2474467 -3.2394132 -3.2394045 -3.2139844 -3.2139695 -1.9858120 -1.9856780 -1.9847409 -1.9844562 -1.9822251 -1.9820522 -1.9809472 -1.9808753 -1.9786334 -1.9785630 -1.9785118 -1.9783097 -1.9770108 -1.9768493 -1.9761824 -1.9759025 -1.9746871 -1.9743403 -1.9729997 -1.9727854 -0.3232434 -0.1645462 -0.0838044 -0.0573502 0.2777085 0.2937951 0.3315788 0.3393432 0.4013515 0.4071879 0.4613504 0.4629734 0.4759596 0.5333072 0.5608840 0.5674438 0.5752213 0.5995843 0.6438957 0.6779634 0.7460222 0.7669509 0.7766864 0.9240516 0.9614398 1.0177847 1.0647120 1.2237746 1.2318919 1.2558267 1.3426545 1.3555337 1.4279594 1.5373432 1.5581819 1.6463248 1.6627990 1.6899783 1.7212692 1.7566089 1.8047544 1.8109962 1.8714305 1.8907667 1.8936889 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4201.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2800.758 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30231 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250410 -5.7250353 -3.2474561 -3.2474536 -3.2394125 -3.2394038 -3.2139837 -3.2139689 -1.9858077 -1.9856741 -1.9847426 -1.9844586 -1.9822265 -1.9820540 -1.9809412 -1.9808694 -1.9786349 -1.9785649 -1.9785137 -1.9783120 -1.9770103 -1.9768494 -1.9761799 -1.9759005 -1.9746864 -1.9743405 -1.9729990 -1.9727854 -0.3228648 -0.1643257 -0.0835115 -0.0570966 0.2777269 0.2936540 0.3315192 0.3394978 0.4009416 0.4071438 0.4609686 0.4629965 0.4759852 0.5331967 0.5607221 0.5674156 0.5752058 0.5996245 0.6439145 0.6778242 0.7460137 0.7666666 0.7765630 0.9235530 0.9612298 1.0176173 1.0642160 1.2229543 1.2323037 1.2556376 1.3424717 1.3553665 1.4281055 1.5367048 1.5580895 1.6464896 1.6631106 1.6899958 1.7209454 1.7565092 1.8050395 1.8107549 1.8711470 1.8914358 1.8933940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30286 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250404 -5.7250347 -3.2474630 -3.2474606 -3.2394117 -3.2394030 -3.2139831 -3.2139683 -1.9858033 -1.9856703 -1.9847443 -1.9844610 -1.9822280 -1.9820557 -1.9809352 -1.9808635 -1.9786364 -1.9785668 -1.9785156 -1.9783142 -1.9770098 -1.9768495 -1.9761774 -1.9758986 -1.9746857 -1.9743406 -1.9729984 -1.9727853 -0.3224857 -0.1641056 -0.0832184 -0.0568430 0.2777188 0.2935360 0.3314593 0.3396578 0.4005272 0.4070978 0.4605880 0.4630190 0.4760138 0.5330844 0.5605613 0.5673875 0.5751905 0.5996648 0.6439337 0.6776867 0.7460053 0.7663853 0.7764419 0.9230531 0.9610183 1.0174476 1.0637215 1.2221346 1.2327155 1.2554513 1.3422922 1.3552028 1.4282525 1.5360658 1.5579949 1.6466538 1.6634228 1.6900091 1.7206210 1.7564022 1.8053246 1.8105156 1.8708721 1.8920955 1.8931033 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2800.758 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30341 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250399 -5.7250342 -3.2474699 -3.2474675 -3.2394109 -3.2394023 -3.2139825 -3.2139677 -1.9857990 -1.9856664 -1.9847460 -1.9844634 -1.9822294 -1.9820575 -1.9809292 -1.9808576 -1.9786378 -1.9785687 -1.9785176 -1.9783165 -1.9770093 -1.9768496 -1.9761748 -1.9758967 -1.9746849 -1.9743407 -1.9729977 -1.9727853 -0.3221061 -0.1638858 -0.0829251 -0.0565893 0.2776832 0.2934420 0.3313988 0.3398231 0.4001084 0.4070498 0.4602089 0.4630408 0.4760454 0.5329702 0.5604018 0.5673594 0.5751754 0.5997051 0.6439533 0.6775508 0.7459969 0.7661069 0.7763233 0.9225521 0.9608053 1.0172755 1.0632284 1.2213155 1.2331275 1.2552678 1.3421159 1.3550426 1.4284006 1.5354261 1.5578980 1.6468173 1.6637355 1.6900181 1.7202960 1.7562877 1.8056097 1.8102782 1.8706059 1.8927459 1.8928168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2614.041 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30396 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250393 -5.7250337 -3.2474768 -3.2474744 -3.2394102 -3.2394016 -3.2139818 -3.2139671 -1.9857947 -1.9856625 -1.9847476 -1.9844658 -1.9822308 -1.9820592 -1.9809233 -1.9808517 -1.9786393 -1.9785706 -1.9785195 -1.9783187 -1.9770088 -1.9768497 -1.9761723 -1.9758948 -1.9746842 -1.9743408 -1.9729970 -1.9727853 -0.3217260 -0.1636665 -0.0826316 -0.0563355 0.2776197 0.2933728 0.3313379 0.3399935 0.3996853 0.4070000 0.4598311 0.4630620 0.4760798 0.5328542 0.5602434 0.5673312 0.5751606 0.5997455 0.6439733 0.6774166 0.7459885 0.7658315 0.7762070 0.9220499 0.9605909 1.0171011 1.0627368 1.2204970 1.2335396 1.2550870 1.3419429 1.3548858 1.4285497 1.5347857 1.5577989 1.6469800 1.6640487 1.6900228 1.7199705 1.7561659 1.8058948 1.8100427 1.8703484 1.8925346 1.8933866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2661.496 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30452 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250388 -5.7250331 -3.2474837 -3.2474813 -3.2394097 -3.2394021 -3.2139812 -3.2139669 -1.9858023 -1.9856847 -1.9847512 -1.9844682 -1.9822389 -1.9820690 -1.9809222 -1.9808494 -1.9786426 -1.9785745 -1.9785326 -1.9783218 -1.9770136 -1.9768502 -1.9761750 -1.9759489 -1.9746836 -1.9743443 -1.9730045 -1.9727856 -0.3213453 -0.1634476 -0.0823378 -0.0560816 0.2775279 0.2933287 0.3312764 0.3401657 0.3992571 0.4069481 0.4594548 0.4630824 0.4761155 0.5327364 0.5600862 0.5673028 0.5751453 0.5997849 0.6439937 0.6772794 0.7459654 0.7655585 0.7760930 0.9215463 0.9603750 1.0169244 1.0622465 1.2196789 1.2339517 1.2549091 1.3417731 1.3547319 1.4286986 1.5341445 1.5576968 1.6471416 1.6643623 1.6900221 1.7196443 1.7560345 1.8061798 1.8098093 1.8700977 1.8922557 1.8940163 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5988.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30507 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250383 -5.7250326 -3.2474906 -3.2474882 -3.2394089 -3.2394013 -3.2139806 -3.2139663 -1.9857981 -1.9856809 -1.9847529 -1.9844706 -1.9822403 -1.9820707 -1.9809163 -1.9808436 -1.9786441 -1.9785763 -1.9785344 -1.9783241 -1.9770131 -1.9768503 -1.9761725 -1.9759470 -1.9746829 -1.9743444 -1.9730038 -1.9727856 -0.3209641 -0.1632291 -0.0820439 -0.0558277 0.2774079 0.2933102 0.3312145 0.3403456 0.3988255 0.4068942 0.4590800 0.4631026 0.4761553 0.5326166 0.5599303 0.5672745 0.5751309 0.5998254 0.6440146 0.6771485 0.7459572 0.7652890 0.7759815 0.9210419 0.9601576 1.0167454 1.0617577 1.2188616 1.2343641 1.2547339 1.3416066 1.3545820 1.4288498 1.5335029 1.5575932 1.6473026 1.6646766 1.6900181 1.7193181 1.7558977 1.8064649 1.8095780 1.8698578 1.8919823 1.8946372 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2661.496 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30562 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250377 -5.7250321 -3.2474975 -3.2474951 -3.2394081 -3.2394006 -3.2139799 -3.2139657 -1.9857938 -1.9856771 -1.9847545 -1.9844730 -1.9822417 -1.9820724 -1.9809103 -1.9808377 -1.9786456 -1.9785782 -1.9785363 -1.9783263 -1.9770126 -1.9768504 -1.9761700 -1.9759452 -1.9746821 -1.9743445 -1.9730032 -1.9727856 -0.3205824 -0.1630110 -0.0817497 -0.0555737 0.2772600 0.2933171 0.3311522 0.3405300 0.3983897 0.4068383 0.4587068 0.4631223 0.4761978 0.5324950 0.5597757 0.5672463 0.5751167 0.5998660 0.6440358 0.6770192 0.7459491 0.7650224 0.7758723 0.9205363 0.9599389 1.0165641 1.0612704 1.2180449 1.2347765 1.2545616 1.3414434 1.3544356 1.4290019 1.5328608 1.5574872 1.6474627 1.6649915 1.6900098 1.7189918 1.7557534 1.8067500 1.8093487 1.8696268 1.8917135 1.8952481 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2851.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30617 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250372 -5.7250315 -3.2475044 -3.2475020 -3.2394074 -3.2393999 -3.2139793 -3.2139651 -1.9857895 -1.9856733 -1.9847562 -1.9844754 -1.9822431 -1.9820741 -1.9809044 -1.9808319 -1.9786470 -1.9785801 -1.9785382 -1.9783285 -1.9770121 -1.9768505 -1.9761675 -1.9759433 -1.9746814 -1.9743446 -1.9730025 -1.9727856 -0.3202002 -0.1627933 -0.0814553 -0.0553196 0.2770847 0.2933490 0.3310893 0.3407188 0.3979499 0.4067803 0.4583352 0.4631416 0.4762427 0.5323715 0.5596223 0.5672180 0.5751029 0.5999067 0.6440575 0.6768915 0.7459410 0.7647588 0.7757655 0.9200296 0.9597186 1.0163805 1.0607845 1.2172289 1.2351891 1.2543920 1.3412835 1.3542926 1.4291550 1.5322181 1.5573790 1.6476218 1.6653069 1.6899972 1.7186654 1.7556016 1.8070351 1.8091215 1.8694047 1.8914492 1.8958486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2851.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30672 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250366 -5.7250310 -3.2475113 -3.2475089 -3.2394066 -3.2393991 -3.2139786 -3.2139645 -1.9857853 -1.9856695 -1.9847578 -1.9844777 -1.9822445 -1.9820758 -1.9808985 -1.9808260 -1.9786485 -1.9785820 -1.9785400 -1.9783307 -1.9770116 -1.9768506 -1.9761651 -1.9759415 -1.9746807 -1.9743447 -1.9730018 -1.9727855 -0.3198174 -0.1625760 -0.0811607 -0.0550654 0.2768828 0.2934052 0.3310260 0.3409117 0.3975060 0.4067201 0.4579652 0.4631605 0.4762900 0.5322461 0.5594702 0.5671896 0.5750892 0.5999474 0.6440796 0.6767655 0.7459329 0.7644982 0.7756611 0.9195219 0.9594969 1.0161946 1.0603001 1.2164136 1.2356017 1.2542252 1.3411268 1.3541531 1.4293092 1.5315748 1.5572684 1.6477799 1.6656228 1.6899801 1.7183390 1.7554422 1.8073203 1.8088965 1.8691915 1.8911894 1.8964388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2851.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30727 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250361 -5.7250305 -3.2475181 -3.2475157 -3.2394059 -3.2393984 -3.2139780 -3.2139639 -1.9857811 -1.9856658 -1.9847595 -1.9844801 -1.9822459 -1.9820775 -1.9808926 -1.9808202 -1.9786499 -1.9785838 -1.9785419 -1.9783330 -1.9770111 -1.9768506 -1.9761626 -1.9759396 -1.9746799 -1.9743448 -1.9730012 -1.9727855 -0.3194341 -0.1623592 -0.0808658 -0.0548112 0.2766554 0.2934849 0.3309622 0.3411086 0.3970582 0.4066577 0.4575970 0.4631790 0.4763396 0.5321187 0.5593195 0.5671613 0.5750758 0.5999881 0.6441021 0.6766410 0.7459250 0.7642405 0.7755590 0.9190131 0.9592738 1.0160064 1.0598171 1.2155988 1.2360145 1.2540611 1.3409734 1.3540171 1.4294643 1.5309309 1.5571556 1.6479370 1.6659392 1.6899586 1.7180128 1.7552752 1.8076053 1.8086736 1.8689873 1.8909344 1.8970185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5988.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30782 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250355 -5.7250300 -3.2475250 -3.2475226 -3.2394051 -3.2393977 -3.2139774 -3.2139633 -1.9857768 -1.9856620 -1.9847611 -1.9844824 -1.9822473 -1.9820792 -1.9808867 -1.9808144 -1.9786514 -1.9785857 -1.9785438 -1.9783352 -1.9770106 -1.9768507 -1.9761601 -1.9759378 -1.9746792 -1.9743450 -1.9730005 -1.9727855 -0.3190503 -0.1621429 -0.0805708 -0.0545569 0.2764037 0.2935870 0.3308980 0.3413094 0.3966065 0.4065932 0.4572305 0.4631972 0.4763914 0.5319894 0.5591701 0.5671328 0.5750627 0.6000289 0.6441250 0.6765180 0.7459171 0.7639857 0.7754593 0.9185032 0.9590491 1.0158159 1.0593355 1.2147847 1.2364273 1.2538998 1.3408233 1.3538845 1.4296204 1.5302866 1.5570404 1.6480929 1.6662562 1.6899327 1.7176868 1.7551006 1.8078904 1.8084529 1.8687920 1.8906840 1.8975875 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2661.496 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30837 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250350 -5.7250294 -3.2475318 -3.2475294 -3.2394043 -3.2393969 -3.2139767 -3.2139627 -1.9857726 -1.9856583 -1.9847627 -1.9844848 -1.9822487 -1.9820809 -1.9808808 -1.9808085 -1.9786529 -1.9785875 -1.9785456 -1.9783374 -1.9770101 -1.9768508 -1.9761576 -1.9759359 -1.9746784 -1.9743451 -1.9729998 -1.9727855 -0.3186660 -0.1619270 -0.0802756 -0.0543026 0.2761289 0.2937104 0.3308332 0.3415140 0.3961509 0.4065263 0.4568659 0.4632150 0.4764453 0.5318581 0.5590221 0.5671044 0.5750499 0.6000698 0.6441483 0.6763967 0.7459092 0.7637339 0.7753619 0.9179922 0.9588231 1.0156230 1.0588555 1.2139713 1.2368403 1.2537413 1.3406765 1.3537554 1.4297776 1.5296417 1.5569229 1.6482476 1.6665737 1.6899023 1.7173611 1.7549184 1.8081755 1.8082345 1.8686058 1.8904384 1.8981457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2851.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30892 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250345 -5.7250289 -3.2475386 -3.2475363 -3.2394036 -3.2393962 -3.2139761 -3.2139621 -1.9857684 -1.9856545 -1.9847644 -1.9844871 -1.9822501 -1.9820826 -1.9808749 -1.9808027 -1.9786543 -1.9785894 -1.9785475 -1.9783396 -1.9770096 -1.9768509 -1.9761551 -1.9759341 -1.9746777 -1.9743452 -1.9729992 -1.9727855 -0.3182812 -0.1617115 -0.0799802 -0.0540481 0.2758323 0.2938540 0.3307680 0.3417221 0.3956916 0.4064572 0.4565031 0.4632326 0.4765012 0.5317249 0.5588755 0.5670759 0.5750373 0.6001106 0.6441720 0.6762768 0.7459014 0.7634850 0.7752669 0.9174803 0.9585956 1.0154279 1.0583768 1.2131586 1.2372533 1.2535855 1.3405329 1.3536297 1.4299357 1.5289962 1.5568030 1.6484011 1.6668917 1.6898674 1.7170358 1.7547286 1.8080183 1.8084605 1.8684285 1.8901976 1.8986931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4277.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2851.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30947 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250339 -5.7250284 -3.2475454 -3.2475431 -3.2394028 -3.2393955 -3.2139755 -3.2139615 -1.9857642 -1.9856508 -1.9847660 -1.9844895 -1.9822515 -1.9820843 -1.9808690 -1.9807969 -1.9786557 -1.9785913 -1.9785493 -1.9783418 -1.9770091 -1.9768510 -1.9761526 -1.9759322 -1.9746770 -1.9743453 -1.9729985 -1.9727854 -0.3178958 -0.1614965 -0.0796845 -0.0537937 0.2755155 0.2940163 0.3307024 0.3419337 0.3952285 0.4063857 0.4561422 0.4632500 0.4765590 0.5315896 0.5587302 0.5670473 0.5750250 0.6001515 0.6441961 0.6761585 0.7458937 0.7632391 0.7751742 0.9169673 0.9583666 1.0152305 1.0578997 1.2123465 1.2376664 1.2534325 1.3403926 1.3535074 1.4300948 1.5283503 1.5566807 1.6485533 1.6672103 1.6898281 1.7167110 1.7545312 1.8078044 1.8087455 1.8682603 1.8899616 1.8992295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5988.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31002 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250334 -5.7250278 -3.2475522 -3.2475499 -3.2394021 -3.2393947 -3.2139748 -3.2139609 -1.9857600 -1.9856471 -1.9847676 -1.9844918 -1.9822529 -1.9820860 -1.9808631 -1.9807911 -1.9786572 -1.9785931 -1.9785512 -1.9783440 -1.9770086 -1.9768511 -1.9761501 -1.9759304 -1.9746762 -1.9743454 -1.9729978 -1.9727854 -0.3175100 -0.1612820 -0.0793887 -0.0535392 0.2751797 0.2941962 0.3306362 0.3421487 0.3947618 0.4063118 0.4557833 0.4632671 0.4766187 0.5314524 0.5585864 0.5670187 0.5750130 0.6001925 0.6442206 0.6760418 0.7458861 0.7629961 0.7750838 0.9164533 0.9581362 1.0150308 1.0574240 1.2115350 1.2380796 1.2532823 1.3402555 1.3533887 1.4302548 1.5277039 1.5565561 1.6487042 1.6675294 1.6897842 1.7163869 1.7543262 1.8075929 1.8090304 1.8681011 1.8897305 1.8997548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4277.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2661.496 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31057 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250328 -5.7250273 -3.2475590 -3.2475567 -3.2394013 -3.2393940 -3.2139742 -3.2139603 -1.9857558 -1.9856434 -1.9847692 -1.9844942 -1.9822542 -1.9820877 -1.9808573 -1.9807854 -1.9786586 -1.9785949 -1.9785530 -1.9783462 -1.9770081 -1.9768511 -1.9761476 -1.9759285 -1.9746755 -1.9743456 -1.9729971 -1.9727854 -0.3171236 -0.1610680 -0.0790927 -0.0532846 0.2748264 0.2943925 0.3305696 0.3423668 0.3942914 0.4062355 0.4554265 0.4632840 0.4766801 0.5313132 0.5584440 0.5669901 0.5750013 0.6002334 0.6442455 0.6759265 0.7458785 0.7627560 0.7749958 0.9159384 0.9579044 1.0148288 1.0569497 1.2107243 1.2384929 1.2531347 1.3401217 1.3532733 1.4304159 1.5270570 1.5564291 1.6488536 1.6678490 1.6897358 1.7160635 1.7541135 1.8073837 1.8093154 1.8679509 1.8895044 1.9002689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5988.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31112 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250323 -5.7250268 -3.2475658 -3.2475635 -3.2394006 -3.2393933 -3.2139736 -3.2139597 -1.9857516 -1.9856396 -1.9847708 -1.9844965 -1.9822556 -1.9820893 -1.9808514 -1.9807796 -1.9786601 -1.9785968 -1.9785548 -1.9783484 -1.9770076 -1.9768512 -1.9761451 -1.9759267 -1.9746747 -1.9743457 -1.9729965 -1.9727854 -0.3167368 -0.1608544 -0.0787965 -0.0530301 0.2744570 0.2946038 0.3305025 0.3425881 0.3938175 0.4061567 0.4550717 0.4633008 0.4767432 0.5311719 0.5583031 0.5669614 0.5749898 0.6002744 0.6442708 0.6758127 0.7458710 0.7625189 0.7749101 0.9154224 0.9576711 1.0146245 1.0564770 1.2099143 1.2389062 1.2529899 1.3399912 1.3531614 1.4305779 1.5264096 1.5562997 1.6490015 1.6681691 1.6896829 1.7157409 1.7538933 1.8071769 1.8096002 1.8678097 1.8892832 1.9007718 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31167 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250318 -5.7250263 -3.2475726 -3.2475703 -3.2393998 -3.2393926 -3.2139730 -3.2139591 -1.9857474 -1.9856359 -1.9847724 -1.9844988 -1.9822570 -1.9820910 -1.9808456 -1.9807738 -1.9786615 -1.9785986 -1.9785567 -1.9783506 -1.9770071 -1.9768513 -1.9761427 -1.9759249 -1.9746740 -1.9743458 -1.9729958 -1.9727853 -0.3163494 -0.1606414 -0.0785001 -0.0527754 0.2740726 0.2948290 0.3304349 0.3428124 0.3933402 0.4060754 0.4547191 0.4633174 0.4768080 0.5310287 0.5581636 0.5669326 0.5749787 0.6003154 0.6442965 0.6757004 0.7458636 0.7622846 0.7748267 0.9149055 0.9574364 1.0144179 1.0560057 1.2091049 1.2393196 1.2528479 1.3398639 1.3530530 1.4307409 1.5257618 1.5561679 1.6491479 1.6684898 1.6896254 1.7154192 1.7536654 1.8069725 1.8098851 1.8676776 1.8890670 1.9012634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5988.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2851.603 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31222 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250312 -5.7250258 -3.2475794 -3.2475771 -3.2393991 -3.2393918 -3.2139723 -3.2139585 -1.9857433 -1.9856323 -1.9847740 -1.9845011 -1.9822584 -1.9820927 -1.9808397 -1.9807680 -1.9786629 -1.9786005 -1.9785585 -1.9783528 -1.9770066 -1.9768514 -1.9761402 -1.9759230 -1.9746732 -1.9743459 -1.9729951 -1.9727853 -0.3159615 -0.1604288 -0.0782035 -0.0525208 0.2736745 0.2950671 0.3303669 0.3430396 0.3928594 0.4059916 0.4543687 0.4633338 0.4768742 0.5308834 0.5580256 0.5669038 0.5749679 0.6003564 0.6443226 0.6755896 0.7458562 0.7620533 0.7747456 0.9143877 0.9572003 1.0142091 1.0555358 1.2082963 1.2397331 1.2527085 1.3397399 1.3529480 1.4309049 1.5251136 1.5560337 1.6492927 1.6688110 1.6895634 1.7150986 1.7534300 1.8067707 1.8101699 1.8675544 1.8888559 1.9017435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31278 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250307 -5.7250252 -3.2475861 -3.2475839 -3.2393983 -3.2393911 -3.2139717 -3.2139579 -1.9857391 -1.9856286 -1.9847756 -1.9845035 -1.9822597 -1.9820944 -1.9808339 -1.9807623 -1.9786643 -1.9786023 -1.9785603 -1.9783550 -1.9770061 -1.9768515 -1.9761377 -1.9759212 -1.9746725 -1.9743460 -1.9729944 -1.9727853 -0.3155731 -0.1602168 -0.0779068 -0.0522661 0.2732638 0.2953170 0.3302984 0.3432696 0.3923752 0.4059051 0.4540205 0.4633502 0.4769419 0.5307360 0.5578891 0.5668749 0.5749574 0.6003975 0.6443490 0.6754803 0.7458489 0.7618249 0.7746669 0.9138689 0.9569627 1.0139980 1.0550675 1.2074883 1.2401467 1.2525719 1.3396191 1.3528465 1.4310698 1.5244649 1.5558971 1.6494358 1.6691327 1.6894968 1.7147791 1.7531870 1.8065712 1.8104546 1.8674402 1.8886499 1.9022123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31333 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250302 -5.7250247 -3.2475929 -3.2475906 -3.2393976 -3.2393904 -3.2139711 -3.2139573 -1.9857349 -1.9856249 -1.9847771 -1.9845058 -1.9822611 -1.9820961 -1.9808281 -1.9807565 -1.9786658 -1.9786041 -1.9785622 -1.9783571 -1.9770056 -1.9768516 -1.9761352 -1.9759193 -1.9746717 -1.9743462 -1.9729938 -1.9727853 -0.3151842 -0.1600053 -0.0776099 -0.0520113 0.2728415 0.2955778 0.3302294 0.3435023 0.3918877 0.4058160 0.4536746 0.4633664 0.4770109 0.5305867 0.5577541 0.5668460 0.5749471 0.6004385 0.6443759 0.6753724 0.7458417 0.7615995 0.7745904 0.9133493 0.9567237 1.0137846 1.0546006 1.2066811 1.2405603 1.2524380 1.3395016 1.3527484 1.4312358 1.5238158 1.5557581 1.6495771 1.6694550 1.6894255 1.7144608 1.7529365 1.8063744 1.8107393 1.8673350 1.8884490 1.9026696 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31388 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250293 -5.7250242 -3.2475978 -3.2475972 -3.2393968 -3.2393881 -3.2139701 -3.2139564 -1.9857267 -1.9856159 -1.9847786 -1.9845061 -1.9822534 -1.9820435 -1.9808203 -1.9807508 -1.9786470 -1.9785981 -1.9785592 -1.9783559 -1.9770049 -1.9768502 -1.9761279 -1.9759127 -1.9746681 -1.9743345 -1.9729926 -1.9727839 -0.3147947 -0.1597943 -0.0773128 -0.0517564 0.2724088 0.2958490 0.3301664 0.3437380 0.3913974 0.4057246 0.4533333 0.4633856 0.4770814 0.5304384 0.5576206 0.5668194 0.5749388 0.6004805 0.6444032 0.6752659 0.7458372 0.7613993 0.7745176 0.9128297 0.9564841 1.0135711 1.0541352 1.2058757 1.2409769 1.2523073 1.3393900 1.3526539 1.4314026 1.5231664 1.5556168 1.6497168 1.6697785 1.6893497 1.7141439 1.7526789 1.8061810 1.8110242 1.8672416 1.8882540 1.9031168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31443 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250288 -5.7250237 -3.2476046 -3.2476040 -3.2393961 -3.2393874 -3.2139695 -3.2139558 -1.9857225 -1.9856123 -1.9847801 -1.9845084 -1.9822548 -1.9820452 -1.9808145 -1.9807451 -1.9786485 -1.9785999 -1.9785611 -1.9783580 -1.9770044 -1.9768503 -1.9761254 -1.9759109 -1.9746673 -1.9743346 -1.9729919 -1.9727839 -0.3144048 -0.1595839 -0.0770155 -0.0515016 0.2719663 0.2961290 0.3300965 0.3439758 0.3909034 0.4056300 0.4529922 0.4634017 0.4771530 0.5302849 0.5574886 0.5667904 0.5749292 0.6005215 0.6444309 0.6751609 0.7458301 0.7611796 0.7744457 0.9123083 0.9562423 1.0133532 1.0536713 1.2050699 1.2413906 1.2521788 1.3392790 1.3525627 1.4315705 1.5225166 1.5554729 1.6498544 1.6701018 1.6892693 1.7138284 1.7524133 1.8059893 1.8113087 1.8671542 1.8880634 1.9035510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2800.758 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31498 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250283 -5.7250231 -3.2476113 -3.2476107 -3.2393953 -3.2393867 -3.2139689 -3.2139552 -1.9857184 -1.9856087 -1.9847817 -1.9845107 -1.9822561 -1.9820470 -1.9808087 -1.9807394 -1.9786499 -1.9786017 -1.9785629 -1.9783602 -1.9770039 -1.9768504 -1.9761229 -1.9759091 -1.9746666 -1.9743348 -1.9729912 -1.9727839 -0.3140144 -0.1593740 -0.0767181 -0.0512468 0.2715150 0.2964175 0.3300261 0.3442161 0.3904063 0.4055327 0.4526535 0.4634178 0.4772257 0.5301293 0.5573582 0.5667613 0.5749200 0.6005626 0.6444589 0.6750572 0.7458231 0.7609629 0.7743761 0.9117859 0.9559990 1.0131330 1.0532089 1.2042648 1.2418044 1.2520530 1.3391712 1.3524749 1.4317393 1.5218663 1.5553265 1.6499900 1.6704256 1.6891843 1.7135144 1.7521403 1.8058002 1.8115931 1.8670757 1.8878781 1.9039737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2800.758 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31553 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250277 -5.7250226 -3.2476180 -3.2476174 -3.2393946 -3.2393860 -3.2139683 -3.2139546 -1.9857142 -1.9856051 -1.9847832 -1.9845130 -1.9822575 -1.9820487 -1.9808029 -1.9807337 -1.9786514 -1.9786035 -1.9785647 -1.9783624 -1.9770034 -1.9768505 -1.9761205 -1.9759073 -1.9746658 -1.9743350 -1.9729906 -1.9727838 -0.3136235 -0.1591647 -0.0764205 -0.0509920 0.2710556 0.2967137 0.3299552 0.3444587 0.3899062 0.4054326 0.4523174 0.4634338 0.4772995 0.5299717 0.5572293 0.5667321 0.5749111 0.6006036 0.6444873 0.6749550 0.7458161 0.7607490 0.7743089 0.9112628 0.9557544 1.0129106 1.0527479 1.2034605 1.2422182 1.2519299 1.3390666 1.3523905 1.4319090 1.5212156 1.5551777 1.6501236 1.6707499 1.6890946 1.7132021 1.7518598 1.8056138 1.8118775 1.8670060 1.8876980 1.9043847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31608 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250272 -5.7250221 -3.2476247 -3.2476241 -3.2393938 -3.2393853 -3.2139677 -3.2139540 -1.9857101 -1.9856015 -1.9847848 -1.9845153 -1.9822589 -1.9820505 -1.9807971 -1.9807280 -1.9786528 -1.9786054 -1.9785665 -1.9783646 -1.9770029 -1.9768506 -1.9761180 -1.9759055 -1.9746651 -1.9743351 -1.9729899 -1.9727838 -0.3132322 -0.1589559 -0.0761227 -0.0507372 0.2705889 0.2970172 0.3298839 0.3447036 0.3894030 0.4053295 0.4519839 0.4634497 0.4773743 0.5298120 0.5571019 0.5667028 0.5749026 0.6006446 0.6445161 0.6748541 0.7458093 0.7605380 0.7742439 0.9107388 0.9555083 1.0126859 1.0522884 1.2026569 1.2426321 1.2518095 1.3389653 1.3523096 1.4320797 1.5205646 1.5550264 1.6502550 1.6710748 1.6890003 1.7128915 1.7515718 1.8054300 1.8121618 1.8669451 1.8875232 1.9047842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31663 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250267 -5.7250216 -3.2476314 -3.2476308 -3.2393931 -3.2393846 -3.2139670 -3.2139534 -1.9857060 -1.9855979 -1.9847863 -1.9845176 -1.9822602 -1.9820522 -1.9807914 -1.9807223 -1.9786542 -1.9786072 -1.9785684 -1.9783667 -1.9770024 -1.9768507 -1.9761155 -1.9759036 -1.9746643 -1.9743353 -1.9729892 -1.9727838 -0.3128403 -0.1587477 -0.0758248 -0.0504824 0.2701154 0.2973273 0.3298121 0.3449507 0.3888968 0.4052236 0.4516530 0.4634657 0.4774500 0.5296503 0.5569761 0.5666735 0.5748943 0.6006857 0.6445453 0.6747547 0.7458025 0.7603299 0.7741811 0.9102140 0.9552608 1.0124589 1.0518305 1.2018541 1.2430460 1.2516918 1.3388672 1.3522321 1.4322514 1.5199133 1.5548727 1.6503842 1.6714001 1.6889013 1.7125828 1.7512766 1.8052491 1.8124460 1.8668930 1.8873537 1.9051721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31718 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250262 -5.7250211 -3.2476381 -3.2476375 -3.2393924 -3.2393839 -3.2139664 -3.2139528 -1.9857019 -1.9855943 -1.9847879 -1.9845199 -1.9822616 -1.9820539 -1.9807856 -1.9807166 -1.9786557 -1.9786090 -1.9785702 -1.9783689 -1.9770019 -1.9768508 -1.9761130 -1.9759018 -1.9746636 -1.9743355 -1.9729885 -1.9727838 -0.3124479 -0.1585401 -0.0755267 -0.0502276 0.2696358 0.2976435 0.3297399 0.3452000 0.3883877 0.4051147 0.4513248 0.4634817 0.4775267 0.5294865 0.5568519 0.5666441 0.5748865 0.6007267 0.6445749 0.6746566 0.7457958 0.7601247 0.7741207 0.9096883 0.9550119 1.0122297 1.0513740 1.2010520 1.2434600 1.2515768 1.3387723 1.3521580 1.4324240 1.5192616 1.5547164 1.6505111 1.6717260 1.6887977 1.7122760 1.7509739 1.8050708 1.8127301 1.8668496 1.8871896 1.9055485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31773 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250256 -5.7250206 -3.2476447 -3.2476442 -3.2393916 -3.2393832 -3.2139658 -3.2139522 -1.9856978 -1.9855907 -1.9847894 -1.9845222 -1.9822629 -1.9820557 -1.9807798 -1.9807109 -1.9786571 -1.9786108 -1.9785720 -1.9783710 -1.9770014 -1.9768509 -1.9761105 -1.9759000 -1.9746629 -1.9743357 -1.9729879 -1.9727838 -0.3120551 -0.1583331 -0.0752285 -0.0499728 0.2691505 0.2979654 0.3296672 0.3454513 0.3878757 0.4050028 0.4509993 0.4634976 0.4776042 0.5293207 0.5567293 0.5666146 0.5748790 0.6007677 0.6446048 0.6745598 0.7457892 0.7599224 0.7740625 0.9091619 0.9547616 1.0119983 1.0509190 1.2002506 1.2438740 1.2514644 1.3386806 1.3520874 1.4325975 1.5186096 1.5545577 1.6506357 1.6720524 1.6886895 1.7119714 1.7506641 1.8048954 1.8130141 1.8668148 1.8870308 1.9059133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31828 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250251 -5.7250200 -3.2476514 -3.2476502 -3.2393909 -3.2393824 -3.2139652 -3.2139517 -1.9856670 -1.9855872 -1.9847909 -1.9845237 -1.9822643 -1.9820574 -1.9807741 -1.9807052 -1.9786586 -1.9786126 -1.9785738 -1.9783719 -1.9770009 -1.9768509 -1.9760970 -1.9758982 -1.9746621 -1.9743357 -1.9729872 -1.9727837 -0.3116618 -0.1581266 -0.0749301 -0.0497179 0.2686603 0.2982925 0.3295940 0.3457047 0.3873609 0.4048879 0.4506766 0.4635135 0.4776824 0.5291528 0.5566082 0.5665851 0.5748719 0.6008126 0.6446413 0.6744644 0.7457830 0.7597230 0.7740066 0.9086347 0.9545099 1.0117647 1.0504656 1.1994511 1.2442880 1.2513547 1.3385921 1.3520201 1.4327720 1.5179575 1.5543966 1.6507578 1.6723794 1.6885765 1.7116692 1.7503469 1.8047228 1.8132979 1.8667886 1.8868774 1.9062716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31883 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250246 -5.7250195 -3.2476580 -3.2476569 -3.2393901 -3.2393817 -3.2139646 -3.2139511 -1.9856630 -1.9855836 -1.9847924 -1.9845259 -1.9822656 -1.9820592 -1.9807684 -1.9806996 -1.9786600 -1.9786144 -1.9785756 -1.9783740 -1.9770004 -1.9768510 -1.9760946 -1.9758964 -1.9746614 -1.9743359 -1.9729865 -1.9727837 -0.3112679 -0.1579207 -0.0746316 -0.0494631 0.2681653 0.2986245 0.3295204 0.3459599 0.3868434 0.4047699 0.4503568 0.4635295 0.4777613 0.5289828 0.5564887 0.5665555 0.5748651 0.6008535 0.6446720 0.6743703 0.7457765 0.7595264 0.7739529 0.9081067 0.9542569 1.0115288 1.0500136 1.1986513 1.2447021 1.2512476 1.3385068 1.3519563 1.4329475 1.5173049 1.5542329 1.6508773 1.6727068 1.6884590 1.7113690 1.7500226 1.8045530 1.8135817 1.8667710 1.8867294 1.9066132 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31938 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250240 -5.7250190 -3.2476647 -3.2476635 -3.2393894 -3.2393810 -3.2139640 -3.2139505 -1.9856590 -1.9855801 -1.9847939 -1.9845282 -1.9822669 -1.9820609 -1.9807626 -1.9806939 -1.9786614 -1.9786161 -1.9785774 -1.9783762 -1.9769999 -1.9768511 -1.9760921 -1.9758946 -1.9746606 -1.9743361 -1.9729858 -1.9727837 -0.3108736 -0.1577155 -0.0743329 -0.0492083 0.2676660 0.2989610 0.3294463 0.3462170 0.3863232 0.4046487 0.4500399 0.4635455 0.4778409 0.5288109 0.5563707 0.5665258 0.5748587 0.6008944 0.6447031 0.6742775 0.7457701 0.7593327 0.7739015 0.9075780 0.9540024 1.0112907 1.0495631 1.1978523 1.2451162 1.2511433 1.3384247 1.3518959 1.4331239 1.5166519 1.5540667 1.6509942 1.6730348 1.6883367 1.7110712 1.7496912 1.8043862 1.8138654 1.8667619 1.8865868 1.9069433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31993 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250235 -5.7250185 -3.2476713 -3.2476702 -3.2393887 -3.2393803 -3.2139633 -3.2139499 -1.9856550 -1.9855766 -1.9847954 -1.9845305 -1.9822683 -1.9820626 -1.9807569 -1.9806883 -1.9786628 -1.9786179 -1.9785792 -1.9783783 -1.9769994 -1.9768512 -1.9760896 -1.9758928 -1.9746599 -1.9743363 -1.9729852 -1.9727837 -0.3104788 -0.1575109 -0.0740341 -0.0489536 0.2671628 0.2993017 0.3293718 0.3464760 0.3858002 0.4045244 0.4497259 0.4635615 0.4779211 0.5286369 0.5562544 0.5664960 0.5748527 0.6009353 0.6447345 0.6741860 0.7457638 0.7591419 0.7738523 0.9070486 0.9537465 1.0110504 1.0491142 1.1970541 1.2455303 1.2510415 1.3383458 1.3518389 1.4333012 1.5159987 1.5538980 1.6511084 1.6733633 1.6882098 1.7107760 1.7493527 1.8042222 1.8141489 1.8667612 1.8864497 1.9072620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32048 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250230 -5.7250180 -3.2476779 -3.2476768 -3.2393879 -3.2393796 -3.2139627 -3.2139493 -1.9856511 -1.9855730 -1.9847969 -1.9845327 -1.9822696 -1.9820643 -1.9807512 -1.9806827 -1.9786642 -1.9786197 -1.9785810 -1.9783804 -1.9769989 -1.9768513 -1.9760872 -1.9758910 -1.9746591 -1.9743364 -1.9729845 -1.9727837 -0.3100836 -0.1573070 -0.0737352 -0.0486988 0.2666561 0.2996463 0.3292968 0.3467367 0.3852747 0.4043969 0.4494150 0.4635775 0.4780018 0.5284609 0.5561397 0.5664662 0.5748471 0.6009761 0.6447664 0.6740958 0.7457576 0.7589539 0.7738054 0.9065184 0.9534893 1.0108079 1.0486667 1.1962566 1.2459445 1.2509424 1.3382701 1.3517854 1.4334794 1.5153452 1.5537268 1.6512197 1.6736923 1.6880783 1.7104833 1.7490071 1.8040613 1.8144323 1.8667688 1.8863180 1.9075693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32104 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250225 -5.7250175 -3.2476845 -3.2476834 -3.2393872 -3.2393789 -3.2139621 -3.2139487 -1.9856471 -1.9855695 -1.9847984 -1.9845350 -1.9822709 -1.9820660 -1.9807455 -1.9806771 -1.9786657 -1.9786215 -1.9785828 -1.9783826 -1.9769984 -1.9768514 -1.9760847 -1.9758892 -1.9746584 -1.9743366 -1.9729838 -1.9727836 -0.3096878 -0.1571036 -0.0734361 -0.0484441 0.2661462 0.2999946 0.3292213 0.3469991 0.3847466 0.4042661 0.4491071 0.4635935 0.4780830 0.5282828 0.5560265 0.5664363 0.5748419 0.6010169 0.6447986 0.6740069 0.7457515 0.7587688 0.7737606 0.9059876 0.9532307 1.0105632 1.0482208 1.1954600 1.2463587 1.2508460 1.3381976 1.3517352 1.4336586 1.5146915 1.5535531 1.6513281 1.6740218 1.6879420 1.7101935 1.7486547 1.8039033 1.8147155 1.8667847 1.8861919 1.9078653 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32159 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250219 -5.7250170 -3.2476911 -3.2476900 -3.2393865 -3.2393782 -3.2139615 -3.2139482 -1.9856431 -1.9855660 -1.9847998 -1.9845372 -1.9822723 -1.9820678 -1.9807398 -1.9806715 -1.9786671 -1.9786233 -1.9785846 -1.9783847 -1.9769979 -1.9768515 -1.9760823 -1.9758874 -1.9746576 -1.9743368 -1.9729831 -1.9727836 -0.3092916 -0.1569010 -0.0731369 -0.0481894 0.2656334 0.3003462 0.3291454 0.3472632 0.3842160 0.4041321 0.4488023 0.4636096 0.4781646 0.5281028 0.5559149 0.5664063 0.5748371 0.6010576 0.6448311 0.6739193 0.7457455 0.7585865 0.7737182 0.9054560 0.9529708 1.0103163 1.0477764 1.1946641 1.2467729 1.2507521 1.3381283 1.3516884 1.4338387 1.5140375 1.5533769 1.6514336 1.6743518 1.6878012 1.7099065 1.7482953 1.8037483 1.8149986 1.8668089 1.8860712 1.9081500 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32214 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250214 -5.7250165 -3.2476977 -3.2476966 -3.2393857 -3.2393775 -3.2139609 -3.2139476 -1.9856392 -1.9855625 -1.9848013 -1.9845394 -1.9822736 -1.9820695 -1.9807341 -1.9806659 -1.9786685 -1.9786250 -1.9785864 -1.9783868 -1.9769974 -1.9768516 -1.9760798 -1.9758856 -1.9746569 -1.9743370 -1.9729824 -1.9727836 -0.3088949 -0.1566990 -0.0728375 -0.0479347 0.2651180 0.3007011 0.3290691 0.3475289 0.3836830 0.4039947 0.4485007 0.4636256 0.4782466 0.5279207 0.5558049 0.5663762 0.5748327 0.6010983 0.6448641 0.6738329 0.7457395 0.7584071 0.7736779 0.9049238 0.9527094 1.0100672 1.0473335 1.1938691 1.2471871 1.2506609 1.3380621 1.3516450 1.4340198 1.5133832 1.5531982 1.6515359 1.6746824 1.6876556 1.7096224 1.7479291 1.8035964 1.8152816 1.8668412 1.8859560 1.9084236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32269 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250209 -5.7250159 -3.2477043 -3.2477032 -3.2393850 -3.2393768 -3.2139603 -3.2139470 -1.9856353 -1.9855590 -1.9848028 -1.9845417 -1.9822749 -1.9820712 -1.9807285 -1.9806603 -1.9786699 -1.9786268 -1.9785882 -1.9783890 -1.9769969 -1.9768517 -1.9760774 -1.9758838 -1.9746561 -1.9743371 -1.9729818 -1.9727836 -0.3084977 -0.1564976 -0.0725381 -0.0476801 0.2646001 0.3010590 0.3289923 0.3477961 0.3831475 0.4038540 0.4482022 0.4636418 0.4783290 0.5277367 0.5556965 0.5663460 0.5748287 0.6011390 0.6448974 0.6737477 0.7457337 0.7582305 0.7736399 0.9043909 0.9524468 1.0098160 1.0468922 1.1930748 1.2476013 1.2505724 1.3379991 1.3516050 1.4342017 1.5127288 1.5530169 1.6516350 1.6750134 1.6875054 1.7093415 1.7475561 1.8034475 1.8155643 1.8668816 1.8858464 1.9086860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32324 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250204 -5.7250154 -3.2477108 -3.2477098 -3.2393843 -3.2393761 -3.2139597 -3.2139464 -1.9856313 -1.9855556 -1.9848042 -1.9845439 -1.9822762 -1.9820729 -1.9807228 -1.9806547 -1.9786713 -1.9786286 -1.9785900 -1.9783911 -1.9769964 -1.9768518 -1.9760749 -1.9758820 -1.9746554 -1.9743373 -1.9729811 -1.9727836 -0.3081000 -0.1562969 -0.0722385 -0.0474254 0.2640802 0.3014197 0.3289150 0.3480649 0.3826097 0.4037098 0.4479071 0.4636579 0.4784116 0.5275506 0.5555896 0.5663158 0.5748251 0.6011796 0.6449311 0.6736638 0.7457279 0.7580567 0.7736040 0.9038574 0.9521827 1.0095625 1.0464523 1.1922814 1.2480155 1.2504864 1.3379392 1.3515684 1.4343846 1.5120740 1.5528331 1.6517308 1.6753450 1.6873506 1.7090638 1.7471764 1.8033018 1.8158470 1.8669300 1.8857423 1.9089374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32379 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250199 -5.7250149 -3.2477174 -3.2477163 -3.2393836 -3.2393754 -3.2139591 -3.2139459 -1.9856274 -1.9855521 -1.9848057 -1.9845461 -1.9822776 -1.9820746 -1.9807171 -1.9806491 -1.9786727 -1.9786303 -1.9785918 -1.9783932 -1.9769959 -1.9768518 -1.9760725 -1.9758802 -1.9746546 -1.9743375 -1.9729804 -1.9727835 -0.3077019 -0.1560969 -0.0719388 -0.0471709 0.2635583 0.3017830 0.3288373 0.3483351 0.3820695 0.4035623 0.4476152 0.4636740 0.4784944 0.5273626 0.5554844 0.5662855 0.5748220 0.6012202 0.6449651 0.6735812 0.7457223 0.7578858 0.7735704 0.9033233 0.9519173 1.0093069 1.0460140 1.1914888 1.2484298 1.2504030 1.3378825 1.3515352 1.4345684 1.5114191 1.5526468 1.6518232 1.6756771 1.6871911 1.7087895 1.7467901 1.8031592 1.8161294 1.8669863 1.8856437 1.9091779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32434 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250193 -5.7250144 -3.2477239 -3.2477229 -3.2393828 -3.2393747 -3.2139585 -3.2139453 -1.9856235 -1.9855487 -1.9848071 -1.9845483 -1.9822789 -1.9820763 -1.9807115 -1.9806436 -1.9786741 -1.9786321 -1.9785936 -1.9783953 -1.9769953 -1.9768519 -1.9760700 -1.9758784 -1.9746539 -1.9743377 -1.9729797 -1.9727835 -0.3073033 -0.1558976 -0.0716390 -0.0469164 0.2630347 0.3021488 0.3287591 0.3486068 0.3815271 0.4034113 0.4473266 0.4636902 0.4785774 0.5271727 0.5553807 0.5662551 0.5748193 0.6012607 0.6449996 0.6734997 0.7457167 0.7577176 0.7735389 0.9027885 0.9516506 1.0090492 1.0455773 1.1906971 1.2488440 1.2503223 1.3378289 1.3515054 1.4347532 1.5107640 1.5524580 1.6519121 1.6760097 1.6870270 1.7085186 1.7463972 1.8030197 1.8164117 1.8670505 1.8855507 1.9094075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32489 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250188 -5.7250139 -3.2477305 -3.2477294 -3.2393821 -3.2393740 -3.2139578 -3.2139447 -1.9856196 -1.9855452 -1.9848086 -1.9845505 -1.9822802 -1.9820780 -1.9807059 -1.9806380 -1.9786755 -1.9786338 -1.9785953 -1.9783974 -1.9769948 -1.9768520 -1.9760676 -1.9758766 -1.9746531 -1.9743378 -1.9729790 -1.9727835 -0.3069042 -0.1556990 -0.0713391 -0.0466619 0.2625096 0.3025170 0.3286805 0.3488799 0.3809824 0.4032567 0.4470415 0.4637064 0.4786606 0.5269808 0.5552785 0.5662246 0.5748170 0.6013011 0.6450343 0.6734194 0.7457112 0.7575523 0.7735097 0.9022531 0.9513826 1.0087893 1.0451420 1.1899061 1.2492582 1.2502441 1.3377784 1.3514789 1.4349388 1.5101087 1.5522667 1.6519973 1.6763428 1.6868582 1.7082512 1.7459979 1.8028834 1.8166938 1.8671224 1.8854633 1.9096264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32544 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250183 -5.7250134 -3.2477370 -3.2477359 -3.2393814 -3.2393733 -3.2139572 -3.2139441 -1.9856157 -1.9855418 -1.9848100 -1.9845527 -1.9822815 -1.9820797 -1.9807002 -1.9806325 -1.9786768 -1.9786356 -1.9785971 -1.9783995 -1.9769943 -1.9768521 -1.9760651 -1.9758749 -1.9746524 -1.9743380 -1.9729784 -1.9727835 -0.3065047 -0.1555011 -0.0710390 -0.0464075 0.2619832 0.3028874 0.3286015 0.3491543 0.3804356 0.4030987 0.4467597 0.4637226 0.4787439 0.5267870 0.5551779 0.5661940 0.5748152 0.6013415 0.6450695 0.6733404 0.7457058 0.7573899 0.7734826 0.9017172 0.9511132 1.0085272 1.0447083 1.1891160 1.2496725 1.2501685 1.3377311 1.3514558 1.4351254 1.5094532 1.5520728 1.6520789 1.6766764 1.6866848 1.7079876 1.7455921 1.8027504 1.8169757 1.8672020 1.8853814 1.9098346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32599 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250178 -5.7250129 -3.2477435 -3.2477424 -3.2393807 -3.2393727 -3.2139566 -3.2139436 -1.9856119 -1.9855384 -1.9848114 -1.9845549 -1.9822828 -1.9820814 -1.9806946 -1.9806269 -1.9786782 -1.9786373 -1.9785989 -1.9784016 -1.9769938 -1.9768522 -1.9760627 -1.9758731 -1.9746516 -1.9743382 -1.9729777 -1.9727835 -0.3061047 -0.1553039 -0.0707389 -0.0461531 0.2614555 0.3032599 0.3285220 0.3494300 0.3798866 0.4029371 0.4464815 0.4637388 0.4788272 0.5265912 0.5550789 0.5661633 0.5748138 0.6013818 0.6451050 0.6732625 0.7457005 0.7572302 0.7734577 0.9011807 0.9508424 1.0082630 1.0442762 1.1883268 1.2500867 1.2500955 1.3376869 1.3514361 1.4353129 1.5087975 1.5518763 1.6521566 1.6770105 1.6865069 1.7077278 1.7451801 1.8026206 1.8172573 1.8672892 1.8853051 1.9100322 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32654 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250173 -5.7250124 -3.2477500 -3.2477489 -3.2393799 -3.2393720 -3.2139560 -3.2139430 -1.9856080 -1.9855350 -1.9848128 -1.9845571 -1.9822841 -1.9820831 -1.9806890 -1.9806214 -1.9786796 -1.9786390 -1.9786006 -1.9784037 -1.9769933 -1.9768523 -1.9760603 -1.9758713 -1.9746509 -1.9743384 -1.9729770 -1.9727835 -0.3057042 -0.1551075 -0.0704387 -0.0458988 0.2609269 0.3036344 0.3284420 0.3497070 0.3793355 0.4027719 0.4462067 0.4637551 0.4789105 0.5263936 0.5549814 0.5661325 0.5748128 0.6014220 0.6451409 0.6731857 0.7456953 0.7570733 0.7734350 0.9006436 0.9505704 1.0079967 1.0438456 1.1875384 1.2500251 1.2505010 1.3376458 1.3514197 1.4355013 1.5081417 1.5516774 1.6522304 1.6773451 1.6863243 1.7074720 1.7447617 1.8024940 1.8175388 1.8673839 1.8852344 1.9102194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32709 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250168 -5.7250119 -3.2477564 -3.2477554 -3.2393792 -3.2393713 -3.2139554 -3.2139424 -1.9856041 -1.9855316 -1.9848142 -1.9845593 -1.9822854 -1.9820848 -1.9806834 -1.9806159 -1.9786810 -1.9786408 -1.9786024 -1.9784058 -1.9769928 -1.9768524 -1.9760578 -1.9758695 -1.9746501 -1.9743385 -1.9729763 -1.9727834 -0.3053033 -0.1549118 -0.0701384 -0.0456446 0.2603973 0.3040108 0.3283616 0.3499852 0.3787824 0.4026032 0.4459355 0.4637713 0.4789938 0.5261941 0.5548855 0.5661017 0.5748124 0.6014622 0.6451771 0.6731102 0.7456902 0.7569192 0.7734145 0.9001060 0.9502970 1.0077282 1.0434166 1.1867509 1.2499572 1.2509152 1.3376077 1.3514067 1.4356906 1.5074857 1.5514759 1.6523002 1.6776803 1.6861371 1.7072202 1.7443372 1.8023708 1.8178201 1.8674860 1.8851693 1.9103962 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32764 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250163 -5.7250114 -3.2477629 -3.2477619 -3.2393785 -3.2393706 -3.2139548 -3.2139418 -1.9856003 -1.9855282 -1.9848156 -1.9845615 -1.9822867 -1.9820864 -1.9806779 -1.9806104 -1.9786823 -1.9786425 -1.9786041 -1.9784079 -1.9769923 -1.9768525 -1.9760554 -1.9758677 -1.9746494 -1.9743387 -1.9729756 -1.9727834 -0.3049019 -0.1547168 -0.0698379 -0.0453905 0.2598670 0.3043890 0.3282808 0.3502647 0.3782273 0.4024307 0.4456678 0.4637876 0.4790770 0.5259927 0.5547911 0.5660707 0.5748123 0.6015022 0.6452137 0.6730357 0.7456852 0.7567679 0.7733961 0.8995679 0.9500224 1.0074577 1.0429891 1.1859642 1.2498919 1.2513294 1.3375728 1.3513970 1.4358808 1.5068296 1.5512718 1.6523659 1.6780159 1.6859453 1.7069726 1.7439067 1.8022508 1.8181011 1.8675955 1.8851097 1.9105628 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32819 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250157 -5.7250109 -3.2477694 -3.2477684 -3.2393778 -3.2393699 -3.2139542 -3.2139413 -1.9855965 -1.9855248 -1.9848170 -1.9845637 -1.9822880 -1.9820881 -1.9806723 -1.9806049 -1.9786837 -1.9786442 -1.9786059 -1.9784099 -1.9769918 -1.9768526 -1.9760529 -1.9758660 -1.9746486 -1.9743389 -1.9729750 -1.9727834 -0.3045000 -0.1545226 -0.0695374 -0.0451364 0.2593361 0.3047688 0.3281996 0.3505453 0.3776702 0.4022547 0.4454038 0.4638038 0.4791601 0.5257894 0.5546982 0.5660397 0.5748128 0.6015423 0.6452507 0.6729625 0.7456804 0.7566194 0.7733799 0.8990293 0.9497464 1.0071850 1.0425631 1.1851784 1.2498292 1.2517436 1.3375410 1.3513907 1.4360719 1.5061733 1.5510652 1.6524272 1.6783521 1.6857490 1.7067293 1.7434701 1.8021342 1.8183819 1.8677122 1.8850558 1.9107192 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32874 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250152 -5.7250104 -3.2477758 -3.2477748 -3.2393771 -3.2393692 -3.2139536 -3.2139407 -1.9855926 -1.9855215 -1.9848184 -1.9845658 -1.9822893 -1.9820898 -1.9806667 -1.9805995 -1.9786851 -1.9786459 -1.9786076 -1.9784120 -1.9769913 -1.9768527 -1.9760505 -1.9758642 -1.9746479 -1.9743391 -1.9729743 -1.9727834 -0.3040977 -0.1543291 -0.0692368 -0.0448824 0.2588047 0.3051504 0.3281179 0.3508271 0.3771111 0.4020749 0.4451434 0.4638200 0.4792431 0.5255844 0.5546068 0.5660086 0.5748138 0.6015822 0.6452880 0.6728903 0.7456756 0.7564736 0.7733658 0.8984902 0.9494691 1.0069102 1.0421388 1.1843934 1.2497690 1.2521578 1.3375122 1.3513877 1.4362639 1.5055169 1.5508561 1.6524843 1.6786887 1.6855481 1.7064904 1.7430276 1.8020209 1.8186624 1.8678361 1.8850074 1.9108657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32930 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250147 -5.7250099 -3.2477822 -3.2477813 -3.2393764 -3.2393685 -3.2139530 -3.2139401 -1.9855888 -1.9855181 -1.9848197 -1.9845680 -1.9822905 -1.9820915 -1.9806612 -1.9805940 -1.9786864 -1.9786477 -1.9786094 -1.9784141 -1.9769907 -1.9768528 -1.9760481 -1.9758624 -1.9746471 -1.9743393 -1.9729736 -1.9727834 -0.3036949 -0.1541365 -0.0689361 -0.0446285 0.2582729 0.3055334 0.3280357 0.3511099 0.3765502 0.4018915 0.4448866 0.4638362 0.4793258 0.5253775 0.5545169 0.5659773 0.5748152 0.6016220 0.6453256 0.6728192 0.7456709 0.7563306 0.7733539 0.8979506 0.9491906 1.0066334 1.0417159 1.1836094 1.2497114 1.2525720 1.3374865 1.3513880 1.4364569 1.5048604 1.5506445 1.6525369 1.6790259 1.6853427 1.7062561 1.7425792 1.8019110 1.8189427 1.8679671 1.8849646 1.9110023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32985 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250142 -5.7250094 -3.2477887 -3.2477877 -3.2393756 -3.2393678 -3.2139524 -3.2139396 -1.9855850 -1.9855148 -1.9848211 -1.9845702 -1.9822918 -1.9820931 -1.9806556 -1.9805885 -1.9786878 -1.9786494 -1.9786111 -1.9784162 -1.9769902 -1.9768529 -1.9760456 -1.9758607 -1.9746464 -1.9743394 -1.9729729 -1.9727833 -0.3032917 -0.1539446 -0.0686354 -0.0443746 0.2577409 0.3059180 0.3279532 0.3513939 0.3759875 0.4017044 0.4446336 0.4638524 0.4794084 0.5251688 0.5544285 0.5659460 0.5748171 0.6016618 0.6453637 0.6727493 0.7456663 0.7561904 0.7733441 0.8974105 0.9489107 1.0063544 1.0412947 1.1828262 1.2496562 1.2529862 1.3374638 1.3513917 1.4366507 1.5042038 1.5504303 1.6525849 1.6793635 1.6851328 1.7060265 1.7421251 1.8018045 1.8192228 1.8681050 1.8849274 1.9111291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33040 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250137 -5.7250089 -3.2477951 -3.2477941 -3.2393749 -3.2393672 -3.2139518 -3.2139390 -1.9855812 -1.9855115 -1.9848225 -1.9845723 -1.9822931 -1.9820948 -1.9806501 -1.9805831 -1.9786891 -1.9786511 -1.9786128 -1.9784182 -1.9769897 -1.9768530 -1.9760432 -1.9758589 -1.9746456 -1.9743396 -1.9729722 -1.9727833 -0.3028881 -0.1537535 -0.0683345 -0.0441209 0.2572087 0.3063040 0.3278702 0.3516789 0.3754229 0.4015135 0.4443843 0.4638686 0.4794906 0.5249584 0.5543416 0.5659146 0.5748195 0.6017014 0.6454020 0.6726804 0.7456618 0.7560530 0.7733364 0.8968700 0.9486296 1.0060734 1.0408750 1.1820439 1.2496037 1.2534003 1.3374442 1.3513987 1.4368454 1.5035471 1.5502136 1.6526282 1.6797017 1.6849183 1.7058017 1.7416653 1.8017015 1.8195025 1.8682499 1.8848958 1.9112463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33095 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250132 -5.7250084 -3.2478015 -3.2478005 -3.2393742 -3.2393665 -3.2139512 -3.2139385 -1.9855774 -1.9855081 -1.9848238 -1.9845744 -1.9822944 -1.9820964 -1.9806446 -1.9805776 -1.9786905 -1.9786528 -1.9786146 -1.9784203 -1.9769892 -1.9768530 -1.9760408 -1.9758571 -1.9746448 -1.9743398 -1.9729715 -1.9727833 -0.3024840 -0.1535632 -0.0680336 -0.0438672 0.2566764 0.3066913 0.3277868 0.3519649 0.3748566 0.4013189 0.4441387 0.4638847 0.4795726 0.5247462 0.5542562 0.5658831 0.5748225 0.6017410 0.6454408 0.6726127 0.7456575 0.7559183 0.7733308 0.8963290 0.9483472 1.0057904 1.0404570 1.1812625 1.2495536 1.2538144 1.3374276 1.3514090 1.4370411 1.5028903 1.5499943 1.6526667 1.6800404 1.6846994 1.7055818 1.7412000 1.8016018 1.8197820 1.8684015 1.8848697 1.9113540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33150 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250127 -5.7250079 -3.2478079 -3.2478069 -3.2393735 -3.2393658 -3.2139506 -3.2139379 -1.9855736 -1.9855048 -1.9848251 -1.9845766 -1.9822957 -1.9820981 -1.9806391 -1.9805722 -1.9786918 -1.9786545 -1.9786163 -1.9784223 -1.9769887 -1.9768531 -1.9760384 -1.9758554 -1.9746441 -1.9743400 -1.9729708 -1.9727833 -0.3020794 -0.1533737 -0.0677327 -0.0436137 0.2561441 0.3070799 0.3277029 0.3522520 0.3742885 0.4011206 0.4438969 0.4639008 0.4796542 0.5245322 0.5541722 0.5658515 0.5748259 0.6017805 0.6454799 0.6725459 0.7456532 0.7557863 0.7733274 0.8957877 0.9480635 1.0055052 1.0400404 1.1804820 1.2495060 1.2542285 1.3374141 1.3514226 1.4372376 1.5022334 1.5497725 1.6527004 1.6803795 1.6844760 1.7053669 1.7407291 1.8015056 1.8200612 1.8685599 1.8848493 1.9114523 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33205 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250122 -5.7250075 -3.2478142 -3.2478133 -3.2393728 -3.2393651 -3.2139501 -3.2139373 -1.9855699 -1.9855015 -1.9848265 -1.9845787 -1.9822969 -1.9820998 -1.9806336 -1.9805668 -1.9786932 -1.9786562 -1.9786180 -1.9784244 -1.9769882 -1.9768532 -1.9760359 -1.9758536 -1.9746433 -1.9743402 -1.9729702 -1.9727833 -0.3016744 -0.1531850 -0.0674316 -0.0433602 0.2556119 0.3074698 0.3276187 0.3525400 0.3737188 0.4009185 0.4436589 0.4639168 0.4797355 0.5243166 0.5540897 0.5658198 0.5748298 0.6018198 0.6455193 0.6724803 0.7456491 0.7556571 0.7733261 0.8952459 0.9477786 1.0052181 1.0396255 1.1797025 1.2494610 1.2546426 1.3374036 1.3514395 1.4374350 1.5015764 1.5495482 1.6527291 1.6807192 1.6842481 1.7051572 1.7402528 1.8014128 1.8203401 1.8687249 1.8848344 1.9115414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33260 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250117 -5.7250070 -3.2478206 -3.2478197 -3.2393721 -3.2393644 -3.2139495 -3.2139368 -1.9855661 -1.9854983 -1.9848278 -1.9845808 -1.9822982 -1.9821014 -1.9806281 -1.9805614 -1.9786945 -1.9786579 -1.9786197 -1.9784264 -1.9769876 -1.9768533 -1.9760335 -1.9758518 -1.9746426 -1.9743403 -1.9729695 -1.9727833 -0.3012689 -0.1529972 -0.0671305 -0.0431069 0.2550799 0.3078609 0.3275340 0.3528289 0.3731474 0.4007126 0.4434247 0.4639328 0.4798164 0.5240992 0.5540085 0.5657880 0.5748343 0.6018591 0.6455591 0.6724157 0.7456450 0.7555306 0.7733268 0.8947037 0.9474925 1.0049289 1.0392122 1.1789238 1.2494185 1.2550566 1.3373960 1.3514597 1.4376333 1.5009194 1.5493214 1.6527526 1.6810594 1.6840159 1.7049527 1.7397712 1.8013236 1.8206187 1.8688965 1.8848250 1.9116213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33315 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250112 -5.7250065 -3.2478269 -3.2478260 -3.2393714 -3.2393638 -3.2139489 -3.2139362 -1.9855624 -1.9854950 -1.9848291 -1.9845829 -1.9822994 -1.9821031 -1.9806226 -1.9805560 -1.9786958 -1.9786595 -1.9786214 -1.9784284 -1.9769871 -1.9768534 -1.9760311 -1.9758501 -1.9746418 -1.9743405 -1.9729688 -1.9727832 -0.3008630 -0.1528101 -0.0668293 -0.0428536 0.2545481 0.3082531 0.3274488 0.3531188 0.3725744 0.4005030 0.4431943 0.4639487 0.4798968 0.5238802 0.5539288 0.5657561 0.5748393 0.6018983 0.6455992 0.6723522 0.7456411 0.7554068 0.7733297 0.8941612 0.9472050 1.0046376 1.0388004 1.1781460 1.2493784 1.2554706 1.3373915 1.3514831 1.4378325 1.5002623 1.5490920 1.6527710 1.6814001 1.6837792 1.7047536 1.7392844 1.8012378 1.8208970 1.8690745 1.8848212 1.9116923 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33370 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250107 -5.7250060 -3.2478333 -3.2478324 -3.2393707 -3.2393631 -3.2139483 -3.2139357 -1.9855586 -1.9854917 -1.9848304 -1.9845851 -1.9823007 -1.9821047 -1.9806172 -1.9805506 -1.9786971 -1.9786612 -1.9786232 -1.9784305 -1.9769866 -1.9768535 -1.9760287 -1.9758483 -1.9746411 -1.9743407 -1.9729681 -1.9727832 -0.3004567 -0.1526240 -0.0665281 -0.0426005 0.2540168 0.3086464 0.3273633 0.3534096 0.3719998 0.4002896 0.4429678 0.4639646 0.4799768 0.5236596 0.5538506 0.5657241 0.5748448 0.6019373 0.6456397 0.6722896 0.7456373 0.7552857 0.7733347 0.8936183 0.9469164 1.0043444 1.0383903 1.1773692 1.2493408 1.2558846 1.3373900 1.3515099 1.4380326 1.4996052 1.5488601 1.6527841 1.6817412 1.6835381 1.7045600 1.7387924 1.8011556 1.8211750 1.8692588 1.8848230 1.9117544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33425 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250102 -5.7250055 -3.2478396 -3.2478387 -3.2393700 -3.2393624 -3.2139477 -3.2139351 -1.9855549 -1.9854885 -1.9848317 -1.9845872 -1.9823020 -1.9821063 -1.9806117 -1.9805453 -1.9786985 -1.9786629 -1.9786249 -1.9784325 -1.9769861 -1.9768536 -1.9760263 -1.9758466 -1.9746403 -1.9743409 -1.9729674 -1.9727832 -0.3000499 -0.1524387 -0.0662269 -0.0423475 0.2534858 0.3090408 0.3272774 0.3537012 0.3714236 0.4000725 0.4427451 0.4639804 0.4800563 0.5234373 0.5537737 0.5656920 0.5748509 0.6019763 0.6456806 0.6722281 0.7456336 0.7551674 0.7733417 0.8930750 0.9466265 1.0040491 1.0379817 1.1765933 1.2493058 1.2562986 1.3373914 1.3515399 1.4382335 1.4989480 1.5486257 1.6527918 1.6820829 1.6832926 1.7043720 1.7382954 1.8010768 1.8214526 1.8694494 1.8848302 1.9118078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33480 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250097 -5.7250050 -3.2478459 -3.2478450 -3.2393693 -3.2393618 -3.2139471 -3.2139346 -1.9855512 -1.9854853 -1.9848330 -1.9845893 -1.9823032 -1.9821080 -1.9806063 -1.9805399 -1.9786998 -1.9786646 -1.9786266 -1.9784345 -1.9769856 -1.9768537 -1.9760239 -1.9758448 -1.9746395 -1.9743411 -1.9729667 -1.9727832 -0.2996427 -0.1522543 -0.0659255 -0.0420947 0.2529553 0.3094362 0.3271910 0.3539937 0.3708460 0.3998516 0.4425262 0.4639961 0.4801353 0.5232134 0.5536981 0.5656598 0.5748575 0.6020151 0.6457217 0.6721676 0.7456300 0.7550517 0.7733508 0.8925314 0.9463354 1.0037519 1.0375748 1.1758183 1.2492732 1.2567125 1.3373958 1.3515732 1.4384354 1.4982908 1.5483888 1.6527939 1.6824251 1.6830428 1.7041897 1.7377934 1.8010016 1.8217299 1.8696463 1.8848430 1.9118526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33535 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250092 -5.7250045 -3.2478522 -3.2478513 -3.2393686 -3.2393611 -3.2139465 -3.2139340 -1.9855475 -1.9854821 -1.9848343 -1.9845913 -1.9823045 -1.9821096 -1.9806009 -1.9805346 -1.9787011 -1.9786662 -1.9786283 -1.9784365 -1.9769851 -1.9768538 -1.9760215 -1.9758431 -1.9746388 -1.9743413 -1.9729660 -1.9727832 -0.2992351 -0.1520707 -0.0656242 -0.0418419 0.2524253 0.3098327 0.3271042 0.3542871 0.3702668 0.3996269 0.4423112 0.4640117 0.4802136 0.5229880 0.5536240 0.5656276 0.5748647 0.6020538 0.6457633 0.6721081 0.7456266 0.7549388 0.7733620 0.8919875 0.9460431 1.0034526 1.0371694 1.1750443 1.2492430 1.2571263 1.3374031 1.3516097 1.4386381 1.4976336 1.5481494 1.6527905 1.6827677 1.6827887 1.7040132 1.7372864 1.8009299 1.8220068 1.8698492 1.8848613 1.9118889 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2788.142 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33590 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250087 -5.7250040 -3.2478585 -3.2478576 -3.2393679 -3.2393604 -3.2139459 -3.2139334 -1.9855438 -1.9854789 -1.9848356 -1.9845934 -1.9823057 -1.9821112 -1.9805954 -1.9805292 -1.9787024 -1.9786679 -1.9786300 -1.9784386 -1.9769845 -1.9768539 -1.9760191 -1.9758413 -1.9746380 -1.9743414 -1.9729654 -1.9727832 -0.2988270 -0.1518880 -0.0653228 -0.0415893 0.2518959 0.3102300 0.3270170 0.3545812 0.3696863 0.3993985 0.4421001 0.4640272 0.4802914 0.5227609 0.5535512 0.5655952 0.5748724 0.6020924 0.6458051 0.6720496 0.7456232 0.7548285 0.7733753 0.8914433 0.9457495 1.0031514 1.0367657 1.1742712 1.2492153 1.2575402 1.3374134 1.3516495 1.4388418 1.4969763 1.5479074 1.6527815 1.6825303 1.6831109 1.7038426 1.7367747 1.8008618 1.8222833 1.8700581 1.8848851 1.9119169 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33645 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250082 -5.7250036 -3.2478647 -3.2478639 -3.2393672 -3.2393598 -3.2139453 -3.2139329 -1.9855401 -1.9854757 -1.9848368 -1.9845955 -1.9823069 -1.9821129 -1.9805900 -1.9805239 -1.9787037 -1.9786696 -1.9786317 -1.9784406 -1.9769840 -1.9768540 -1.9760167 -1.9758396 -1.9746373 -1.9743416 -1.9729647 -1.9727831 -0.2984185 -0.1517063 -0.0650214 -0.0413368 0.2513673 0.3106283 0.3269294 0.3548762 0.3691043 0.3991664 0.4418928 0.4640426 0.4803686 0.5225324 0.5534797 0.5655627 0.5748807 0.6021309 0.6458474 0.6719921 0.7456200 0.7547209 0.7733906 0.8908988 0.9454548 1.0028482 1.0363636 1.1734990 1.2491901 1.2579540 1.3374266 1.3516926 1.4390463 1.4963191 1.5476630 1.6527666 1.6822676 1.6834545 1.7036781 1.7362583 1.8007973 1.8225595 1.8702729 1.8849143 1.9119368 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33700 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250077 -5.7250031 -3.2478710 -3.2478702 -3.2393665 -3.2393591 -3.2139448 -3.2139323 -1.9855364 -1.9854725 -1.9848381 -1.9845976 -1.9823082 -1.9821145 -1.9805846 -1.9805186 -1.9787050 -1.9786712 -1.9786333 -1.9784426 -1.9769835 -1.9768541 -1.9760143 -1.9758379 -1.9746365 -1.9743418 -1.9729640 -1.9727831 -0.2980096 -0.1515254 -0.0647199 -0.0410845 0.2508393 0.3110275 0.3268414 0.3551719 0.3685210 0.3989305 0.4416894 0.4640579 0.4804452 0.5223024 0.5534095 0.5655301 0.5748896 0.6021692 0.6458899 0.6719355 0.7456169 0.7546160 0.7734079 0.8903541 0.9451588 1.0025431 1.0359631 1.1727278 1.2491673 1.2583677 1.3374427 1.3517388 1.4392517 1.4956619 1.5474160 1.6527459 1.6820007 1.6837987 1.7035196 1.7357373 1.8007363 1.8228353 1.8704936 1.8849490 1.9119486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33756 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250072 -5.7250026 -3.2478772 -3.2478764 -3.2393658 -3.2393584 -3.2139442 -3.2139318 -1.9855328 -1.9854693 -1.9848393 -1.9845996 -1.9823094 -1.9821161 -1.9805793 -1.9805133 -1.9787063 -1.9786729 -1.9786350 -1.9784446 -1.9769830 -1.9768542 -1.9760119 -1.9758361 -1.9746357 -1.9743420 -1.9729633 -1.9727831 -0.2976002 -0.1513455 -0.0644184 -0.0408323 0.2503121 0.3114276 0.3267530 0.3554684 0.3679363 0.3986909 0.4414898 0.4640731 0.4805210 0.5220708 0.5533407 0.5654974 0.5748991 0.6022074 0.6459328 0.6718799 0.7456140 0.7545138 0.7734273 0.8898090 0.9448617 1.0022360 1.0355642 1.1719576 1.2491470 1.2587814 1.3374618 1.3517883 1.4394579 1.4950046 1.5471666 1.6527193 1.6817295 1.6841433 1.7033674 1.7352117 1.8006790 1.8231107 1.8707200 1.8849892 1.9119525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33811 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250067 -5.7250021 -3.2478834 -3.2478827 -3.2393651 -3.2393578 -3.2139436 -3.2139312 -1.9855291 -1.9854662 -1.9848406 -1.9846017 -1.9823106 -1.9821177 -1.9805739 -1.9805080 -1.9787076 -1.9786745 -1.9786367 -1.9784466 -1.9769825 -1.9768543 -1.9760095 -1.9758344 -1.9746350 -1.9743422 -1.9729626 -1.9727831 -0.2971904 -0.1511665 -0.0641169 -0.0405803 0.2497858 0.3118285 0.3266642 0.3557656 0.3673503 0.3984476 0.4412941 0.4640881 0.4805962 0.5218378 0.5532731 0.5654646 0.5749091 0.6022455 0.6459761 0.6718253 0.7456111 0.7544142 0.7734487 0.8892638 0.9445634 1.0019269 1.0351670 1.1711883 1.2491291 1.2591951 1.3374837 1.3518410 1.4396651 1.4943474 1.5469146 1.6526867 1.6814542 1.6844884 1.7032214 1.7346816 1.8006252 1.8233857 1.8709521 1.8850348 1.9119486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33866 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250062 -5.7250016 -3.2478897 -3.2478889 -3.2393644 -3.2393571 -3.2139430 -3.2139307 -1.9855255 -1.9854630 -1.9848418 -1.9846037 -1.9823119 -1.9821193 -1.9805685 -1.9805027 -1.9787089 -1.9786761 -1.9786384 -1.9784486 -1.9769819 -1.9768544 -1.9760071 -1.9758327 -1.9746342 -1.9743424 -1.9729619 -1.9727831 -0.2967802 -0.1509884 -0.0638153 -0.0403284 0.2492603 0.3122302 0.3265750 0.3560636 0.3667630 0.3982007 0.4411022 0.4641030 0.4806706 0.5216034 0.5532068 0.5654317 0.5749197 0.6022835 0.6460197 0.6717715 0.7456084 0.7543172 0.7734722 0.8887183 0.9442639 1.0016160 1.0347714 1.1704200 1.2491136 1.2596087 1.3375085 1.3518969 1.4398731 1.4936902 1.5466602 1.6526480 1.6811747 1.6848340 1.7030817 1.7341472 1.8005750 1.8236602 1.8711897 1.8850858 1.9119370 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33921 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250057 -5.7250012 -3.2478959 -3.2478951 -3.2393637 -3.2393564 -3.2139424 -3.2139302 -1.9855219 -1.9854599 -1.9848430 -1.9846058 -1.9823131 -1.9821209 -1.9805632 -1.9804975 -1.9787102 -1.9786778 -1.9786400 -1.9784505 -1.9769814 -1.9768545 -1.9760047 -1.9758309 -1.9746335 -1.9743426 -1.9729612 -1.9727831 -0.2963696 -0.1508112 -0.0635138 -0.0400767 0.2487358 0.3126326 0.3264854 0.3563622 0.3661745 0.3979501 0.4409142 0.4641178 0.4807443 0.5213676 0.5531417 0.5653987 0.5749309 0.6023213 0.6460636 0.6717187 0.7456058 0.7542230 0.7734976 0.8881725 0.9439633 1.0013031 1.0343774 1.1696527 1.2491005 1.2600223 1.3375362 1.3519561 1.4400820 1.4930331 1.5464033 1.6526031 1.6808911 1.6851802 1.7029486 1.7336085 1.8005284 1.8239343 1.8714329 1.8851422 1.9119180 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33976 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250052 -5.7250007 -3.2479021 -3.2479013 -3.2393630 -3.2393558 -3.2139419 -3.2139296 -1.9855182 -1.9854568 -1.9848442 -1.9846078 -1.9823143 -1.9821225 -1.9805578 -1.9804922 -1.9787114 -1.9786794 -1.9786417 -1.9784525 -1.9769809 -1.9768546 -1.9760023 -1.9758292 -1.9746327 -1.9743427 -1.9729605 -1.9727830 -0.2959586 -0.1506351 -0.0632122 -0.0398251 0.2482122 0.3130359 0.3263955 0.3566615 0.3655848 0.3976959 0.4407300 0.4641324 0.4808172 0.5211304 0.5530779 0.5653656 0.5749427 0.6023590 0.6461078 0.6716669 0.7456034 0.7541313 0.7735251 0.8876266 0.9436615 1.0009883 1.0339850 1.1688863 1.2490899 1.2604358 1.3375668 1.3520184 1.4402917 1.4923759 1.5461440 1.6525520 1.6806033 1.6855268 1.7028219 1.7330656 1.8004854 1.8242080 1.8716814 1.8852040 1.9118915 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34031 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250047 -5.7250002 -3.2479082 -3.2479075 -3.2393623 -3.2393551 -3.2139413 -3.2139291 -1.9855146 -1.9854537 -1.9848454 -1.9846098 -1.9823155 -1.9821241 -1.9805525 -1.9804870 -1.9787127 -1.9786810 -1.9786434 -1.9784545 -1.9769804 -1.9768546 -1.9759999 -1.9758275 -1.9746319 -1.9743429 -1.9729598 -1.9727830 -0.2955471 -0.1504598 -0.0629107 -0.0395737 0.2476897 0.3134399 0.3263051 0.3569615 0.3649938 0.3974380 0.4405496 0.4641469 0.4808893 0.5208918 0.5530154 0.5653324 0.5749551 0.6023965 0.6461524 0.6716159 0.7456011 0.7540423 0.7735546 0.8870805 0.9433586 1.0006716 1.0335943 1.1681210 1.2490816 1.2608493 1.3376002 1.3520838 1.4405023 1.4917189 1.5458821 1.6524947 1.6803115 1.6858738 1.7027018 1.7325186 1.8004460 1.8244812 1.8719353 1.8852711 1.9118578 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34086 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250042 -5.7249997 -3.2479144 -3.2479137 -3.2393616 -3.2393545 -3.2139407 -3.2139285 -1.9855110 -1.9854506 -1.9848466 -1.9846118 -1.9823167 -1.9821257 -1.9805472 -1.9804817 -1.9787140 -1.9786826 -1.9786450 -1.9784565 -1.9769798 -1.9768547 -1.9759975 -1.9758258 -1.9746312 -1.9743431 -1.9729592 -1.9727830 -0.2951352 -0.1502856 -0.0626091 -0.0393225 0.2471683 0.3138446 0.3262143 0.3572621 0.3644018 0.3971766 0.4403730 0.4641611 0.4809605 0.5206519 0.5529540 0.5652991 0.5749682 0.6024339 0.6461974 0.6715659 0.7455989 0.7539559 0.7735861 0.8865342 0.9430545 1.0003530 1.0332053 1.1673566 1.2490758 1.2612627 1.3376364 1.3521525 1.4407138 1.4910619 1.5456178 1.6524310 1.6800156 1.6862214 1.7025883 1.7319676 1.8004103 1.8247540 1.8721945 1.8853436 1.9118169 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34141 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250037 -5.7249993 -3.2479205 -3.2479198 -3.2393610 -3.2393538 -3.2139401 -3.2139280 -1.9855075 -1.9854475 -1.9848478 -1.9846138 -1.9823179 -1.9821273 -1.9805419 -1.9804765 -1.9787153 -1.9786843 -1.9786467 -1.9784584 -1.9769793 -1.9768548 -1.9759951 -1.9758240 -1.9746304 -1.9743433 -1.9729585 -1.9727830 -0.2947229 -0.1501124 -0.0623075 -0.0390715 0.2466480 0.3142501 0.3261232 0.3575634 0.3638086 0.3969116 0.4402001 0.4641752 0.4810309 0.5204107 0.5528938 0.5652657 0.5749818 0.6024711 0.6462426 0.6715167 0.7455968 0.7538721 0.7736196 0.8859877 0.9427493 1.0000326 1.0328179 1.1665932 1.2490723 1.2616761 1.3376754 1.3522243 1.4409262 1.4904049 1.5453511 1.6523610 1.6797157 1.6865695 1.7024816 1.7314126 1.8003782 1.8250262 1.8724588 1.8854214 1.9117690 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34196 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250032 -5.7249988 -3.2479267 -3.2479260 -3.2393603 -3.2393532 -3.2139396 -3.2139274 -1.9855039 -1.9854445 -1.9848489 -1.9846158 -1.9823192 -1.9821289 -1.9805366 -1.9804713 -1.9787165 -1.9786859 -1.9786483 -1.9784604 -1.9769788 -1.9768549 -1.9759927 -1.9758223 -1.9746296 -1.9743435 -1.9729578 -1.9727830 -0.2943102 -0.1499401 -0.0620059 -0.0388206 0.2461288 0.3146562 0.3260316 0.3578653 0.3632143 0.3966431 0.4400311 0.4641892 0.4811004 0.5201681 0.5528348 0.5652322 0.5749961 0.6025082 0.6462883 0.6714684 0.7455949 0.7537909 0.7736550 0.8854411 0.9424430 0.9997103 1.0324322 1.1658308 1.2490712 1.2620894 1.3377173 1.3522993 1.4411394 1.4897481 1.5450819 1.6522845 1.6794119 1.6869180 1.7023816 1.7308538 1.8003497 1.8252980 1.8727282 1.8855044 1.9117143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34251 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250028 -5.7249983 -3.2479328 -3.2479321 -3.2393596 -3.2393525 -3.2139390 -3.2139269 -1.9855003 -1.9854414 -1.9848501 -1.9846178 -1.9823204 -1.9821305 -1.9805313 -1.9804661 -1.9787178 -1.9786875 -1.9786500 -1.9784623 -1.9769783 -1.9768550 -1.9759904 -1.9758206 -1.9746289 -1.9743437 -1.9729571 -1.9727830 -0.2938971 -0.1497689 -0.0617044 -0.0385700 0.2456109 0.3150629 0.3259397 0.3581678 0.3626189 0.3963712 0.4398657 0.4642029 0.4811690 0.5199244 0.5527770 0.5651986 0.5750110 0.6025451 0.6463342 0.6714210 0.7455931 0.7537124 0.7736924 0.8848944 0.9421355 0.9993861 1.0320481 1.1650695 1.2490725 1.2625027 1.3377620 1.3523774 1.4413535 1.4890913 1.5448103 1.6522016 1.6791041 1.6872671 1.7022884 1.7302911 1.8003248 1.8255692 1.8730026 1.8855928 1.9116527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34306 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250023 -5.7249978 -3.2479389 -3.2479382 -3.2393589 -3.2393519 -3.2139384 -3.2139264 -1.9854968 -1.9854384 -1.9848513 -1.9846198 -1.9823216 -1.9821321 -1.9805261 -1.9804609 -1.9787190 -1.9786891 -1.9786516 -1.9784643 -1.9769778 -1.9768551 -1.9759880 -1.9758189 -1.9746281 -1.9743439 -1.9729564 -1.9727830 -0.2934836 -0.1495986 -0.0614028 -0.0383195 0.2450942 0.3154703 0.3258474 0.3584709 0.3620225 0.3960958 0.4397041 0.4642164 0.4812367 0.5196794 0.5527203 0.5651649 0.5750265 0.6025819 0.6463805 0.6713744 0.7455915 0.7536364 0.7737318 0.8843476 0.9418269 0.9990601 1.0316657 1.1643091 1.2490761 1.2629159 1.3378094 1.3524587 1.4415685 1.4884346 1.5445362 1.6521122 1.6787923 1.6876166 1.7022021 1.7297248 1.8003035 1.8258400 1.8732819 1.8856864 1.9115846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34361 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250018 -5.7249974 -3.2479450 -3.2479443 -3.2393582 -3.2393512 -3.2139379 -3.2139258 -1.9854933 -1.9854354 -1.9848524 -1.9846218 -1.9823227 -1.9821337 -1.9805208 -1.9804558 -1.9787203 -1.9786907 -1.9786533 -1.9784662 -1.9769772 -1.9768552 -1.9759856 -1.9758172 -1.9746273 -1.9743441 -1.9729557 -1.9727829 -0.2930697 -0.1494294 -0.0611013 -0.0380692 0.2445787 0.3158784 0.3257547 0.3587746 0.3614251 0.3958169 0.4395461 0.4642297 0.4813034 0.5194332 0.5526647 0.5651311 0.5750427 0.6026185 0.6464271 0.6713287 0.7455900 0.7535630 0.7737732 0.8838006 0.9415173 0.9987323 1.0312850 1.1635498 1.2490822 1.2633290 1.3378596 1.3525430 1.4417843 1.4877780 1.5442597 1.6520163 1.6784767 1.6879666 1.7021226 1.7291548 1.8002859 1.8261102 1.8735661 1.8857852 1.9115099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34416 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250013 -5.7249969 -3.2479510 -3.2479504 -3.2393576 -3.2393506 -3.2139373 -3.2139253 -1.9854897 -1.9854324 -1.9848535 -1.9846238 -1.9823239 -1.9821352 -1.9805156 -1.9804506 -1.9787215 -1.9786923 -1.9786549 -1.9784682 -1.9769767 -1.9768553 -1.9759833 -1.9758155 -1.9746266 -1.9743443 -1.9729550 -1.9727829 -0.2926554 -0.1492613 -0.0607997 -0.0378191 0.2440646 0.3162871 0.3256617 0.3590788 0.3608267 0.3955347 0.4393918 0.4642428 0.4813691 0.5191858 0.5526103 0.5650972 0.5750595 0.6026550 0.6464740 0.6712839 0.7455886 0.7534921 0.7738165 0.8832535 0.9412066 0.9984027 1.0309059 1.1627914 1.2490905 1.2637421 1.3379126 1.3526305 1.4420010 1.4871214 1.5439808 1.6519138 1.6781572 1.6883171 1.7020500 1.7285813 1.8002719 1.8263798 1.8738551 1.8858892 1.9114289 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34471 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250008 -5.7249964 -3.2479571 -3.2479565 -3.2393569 -3.2393499 -3.2139367 -3.2139248 -1.9854862 -1.9854294 -1.9848546 -1.9846257 -1.9823251 -1.9821368 -1.9805104 -1.9804455 -1.9787228 -1.9786939 -1.9786565 -1.9784701 -1.9769762 -1.9768554 -1.9759809 -1.9758138 -1.9746258 -1.9743445 -1.9729543 -1.9727829 -0.2922407 -0.1490941 -0.0604983 -0.0375692 0.2435519 0.3166963 0.3255683 0.3593836 0.3602274 0.3952492 0.4392411 0.4642557 0.4814338 0.5189372 0.5525569 0.5650632 0.5750770 0.6026913 0.6465213 0.6712398 0.7455874 0.7534239 0.7738618 0.8827064 0.9408947 0.9980712 1.0305285 1.1620341 1.2491012 1.2641552 1.3379683 1.3527211 1.4422185 1.4864650 1.5436995 1.6518048 1.6778340 1.6886680 1.7019844 1.7280043 1.8002616 1.8266489 1.8741488 1.8859984 1.9113415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34526 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250003 -5.7249960 -3.2479632 -3.2479625 -3.2393562 -3.2393493 -3.2139362 -3.2139242 -1.9854827 -1.9854264 -1.9848558 -1.9846277 -1.9823263 -1.9821384 -1.9805052 -1.9804403 -1.9787240 -1.9786954 -1.9786581 -1.9784720 -1.9769757 -1.9768555 -1.9759785 -1.9758121 -1.9746250 -1.9743447 -1.9729536 -1.9727829 -0.2918255 -0.1489281 -0.0601968 -0.0373196 0.2430405 0.3171062 0.3254745 0.3596271 0.3596889 0.3949603 0.4390941 0.4642683 0.4814975 0.5186875 0.5525047 0.5650291 0.5750951 0.6027274 0.6465689 0.6711966 0.7455864 0.7533582 0.7739090 0.8821592 0.9405818 0.9977379 1.0301528 1.1612779 1.2491143 1.2645682 1.3380268 1.3528148 1.4424369 1.4858088 1.5434158 1.6516892 1.6775069 1.6890195 1.7019257 1.7274240 1.8002548 1.8269174 1.8744472 1.8861128 1.9112481 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34581 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249999 -5.7249955 -3.2479692 -3.2479686 -3.2393555 -3.2393486 -3.2139356 -3.2139237 -1.9854793 -1.9854234 -1.9848569 -1.9846296 -1.9823275 -1.9821399 -1.9805000 -1.9804352 -1.9787252 -1.9786970 -1.9786598 -1.9784740 -1.9769751 -1.9768556 -1.9759762 -1.9758104 -1.9746243 -1.9743448 -1.9729529 -1.9727829 -0.2914100 -0.1487631 -0.0598954 -0.0370701 0.2425305 0.3175166 0.3253804 0.3590259 0.3599947 0.3946682 0.4389506 0.4642807 0.4815601 0.5184367 0.5524535 0.5649949 0.5751139 0.6027634 0.6466168 0.6711543 0.7455855 0.7532950 0.7739581 0.8816120 0.9402679 0.9974029 1.0297788 1.1605226 1.2491297 1.2649811 1.3380879 1.3529116 1.4426561 1.4851526 1.5431297 1.6515670 1.6771761 1.6893714 1.7018740 1.7268403 1.8002517 1.8271853 1.8747501 1.8862323 1.9111485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34637 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249994 -5.7249950 -3.2479752 -3.2479746 -3.2393549 -3.2393480 -3.2139350 -3.2139232 -1.9854758 -1.9854205 -1.9848579 -1.9846316 -1.9823287 -1.9821415 -1.9804948 -1.9804301 -1.9787264 -1.9786986 -1.9786614 -1.9784759 -1.9769746 -1.9768557 -1.9759738 -1.9758087 -1.9746235 -1.9743450 -1.9729523 -1.9727829 -0.2909941 -0.1485992 -0.0595940 -0.0368209 0.2420221 0.3179276 0.3252859 0.3584238 0.3603011 0.3943729 0.4388106 0.4642929 0.4816217 0.5181848 0.5524034 0.5649605 0.5751333 0.6027991 0.6466650 0.6711127 0.7455847 0.7532344 0.7740091 0.8810647 0.9399529 0.9970661 1.0294065 1.1597685 1.2491474 1.2653940 1.3381518 1.3530114 1.4428762 1.4844966 1.5428413 1.6514382 1.6768416 1.6897238 1.7018292 1.7262534 1.8002523 1.8274526 1.8750575 1.8863569 1.9110431 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34692 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249989 -5.7249946 -3.2479812 -3.2479806 -3.2393542 -3.2393474 -3.2139345 -3.2139226 -1.9854723 -1.9854176 -1.9848590 -1.9846335 -1.9823298 -1.9821430 -1.9804896 -1.9804250 -1.9787277 -1.9787002 -1.9786630 -1.9784778 -1.9769741 -1.9768558 -1.9759715 -1.9758070 -1.9746227 -1.9743452 -1.9729516 -1.9727829 -0.2905778 -0.1484364 -0.0592926 -0.0365719 0.2415151 0.3183391 0.3251911 0.3578209 0.3606079 0.3940744 0.4386741 0.4643048 0.4816822 0.5179318 0.5523542 0.5649261 0.5751534 0.6028347 0.6467136 0.6710719 0.7455841 0.7531764 0.7740621 0.8805174 0.9396368 0.9967275 1.0290359 1.1590153 1.2491674 1.2658068 1.3382183 1.3531143 1.4430972 1.4838407 1.5425504 1.6513029 1.6765034 1.6900767 1.7017914 1.7256633 1.8002564 1.8277193 1.8753693 1.8864865 1.9109318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34747 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249984 -5.7249941 -3.2479872 -3.2479866 -3.2393535 -3.2393467 -3.2139339 -3.2139221 -1.9854689 -1.9854146 -1.9848601 -1.9846354 -1.9823310 -1.9821446 -1.9804844 -1.9804199 -1.9787289 -1.9787017 -1.9786646 -1.9784797 -1.9769735 -1.9768559 -1.9759691 -1.9758053 -1.9746220 -1.9743454 -1.9729509 -1.9727828 -0.2901611 -0.1482746 -0.0589913 -0.0363231 0.2410096 0.3187511 0.3250959 0.3572172 0.3609153 0.3937728 0.4385411 0.4643164 0.4817416 0.5176779 0.5523062 0.5648916 0.5751742 0.6028702 0.6467625 0.6710319 0.7455836 0.7531208 0.7741169 0.8799701 0.9393197 0.9963872 1.0286670 1.1582632 1.2491898 1.2662196 1.3382876 1.3532203 1.4433190 1.4831849 1.5422572 1.6511611 1.6761615 1.6904301 1.7017606 1.7250701 1.8002642 1.8279854 1.8756855 1.8866212 1.9108148 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34802 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249979 -5.7249936 -3.2479932 -3.2479926 -3.2393529 -3.2393461 -3.2139333 -3.2139216 -1.9854654 -1.9854117 -1.9848611 -1.9846373 -1.9823322 -1.9821461 -1.9804793 -1.9804149 -1.9787301 -1.9787033 -1.9786662 -1.9784816 -1.9769730 -1.9768560 -1.9759668 -1.9758037 -1.9746212 -1.9743456 -1.9729502 -1.9727828 -0.2897441 -0.1481140 -0.0586900 -0.0360746 0.2405057 0.3191637 0.3250003 0.3566126 0.3612231 0.3934682 0.4384115 0.4643278 0.4817998 0.5174228 0.5522591 0.5648570 0.5751957 0.6029054 0.6468117 0.6709927 0.7455833 0.7530678 0.7741737 0.8794228 0.9390016 0.9960452 1.0282998 1.1575122 1.2492144 1.2666323 1.3383595 1.3533293 1.4435417 1.4825293 1.5419617 1.6510127 1.6758161 1.6907839 1.7017367 1.7244739 1.8002756 1.8282508 1.8760060 1.8867609 1.9106923 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34857 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249975 -5.7249932 -3.2479991 -3.2479986 -3.2393522 -3.2393455 -3.2139328 -3.2139211 -1.9854620 -1.9854089 -1.9848622 -1.9846393 -1.9823333 -1.9821477 -1.9804741 -1.9804098 -1.9787313 -1.9787048 -1.9786678 -1.9784835 -1.9769725 -1.9768561 -1.9759644 -1.9758020 -1.9746204 -1.9743458 -1.9729495 -1.9727828 -0.2893266 -0.1479545 -0.0583888 -0.0358263 0.2400033 0.3195768 0.3249045 0.3560073 0.3615313 0.3931605 0.4382854 0.4643389 0.4818569 0.5171668 0.5522130 0.5648222 0.5752179 0.6029405 0.6468613 0.6709542 0.7455832 0.7530173 0.7742323 0.8788755 0.9386825 0.9957014 1.0279343 1.1567622 1.2492413 1.2670449 1.3384340 1.3534413 1.4437652 1.4818739 1.5416638 1.6508577 1.6754671 1.6911382 1.7017197 1.7238748 1.8002906 1.8285155 1.8763307 1.8869056 1.9105642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34912 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249970 -5.7249927 -3.2480051 -3.2480045 -3.2393515 -3.2393448 -3.2139322 -3.2139205 -1.9854586 -1.9854060 -1.9848632 -1.9846412 -1.9823345 -1.9821492 -1.9804690 -1.9804048 -1.9787325 -1.9787064 -1.9786694 -1.9784854 -1.9769720 -1.9768562 -1.9759621 -1.9758003 -1.9746197 -1.9743460 -1.9729488 -1.9727828 -0.2889088 -0.1477962 -0.0580877 -0.0355783 0.2395026 0.3199904 0.3248082 0.3554012 0.3618401 0.3928498 0.4381625 0.4643497 0.4819129 0.5169099 0.5521679 0.5647874 0.5752407 0.6029754 0.6469112 0.6709166 0.7455832 0.7529693 0.7742928 0.8783282 0.9383624 0.9953559 1.0275706 1.1560134 1.2492706 1.2674575 1.3385112 1.3535563 1.4439896 1.4812186 1.5413636 1.6506963 1.6751145 1.6914930 1.7017097 1.7232727 1.8003092 1.8287796 1.8766595 1.8870553 1.9104308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34967 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249965 -5.7249923 -3.2480110 -3.2480105 -3.2393509 -3.2393442 -3.2139317 -3.2139200 -1.9854552 -1.9854031 -1.9848643 -1.9846430 -1.9823356 -1.9821507 -1.9804639 -1.9803998 -1.9787337 -1.9787079 -1.9786710 -1.9784873 -1.9769714 -1.9768563 -1.9759597 -1.9757986 -1.9746189 -1.9743462 -1.9729481 -1.9727828 -0.2884905 -0.1476390 -0.0577866 -0.0353305 0.2390035 0.3204044 0.3247117 0.3547944 0.3621492 0.3925363 0.4380430 0.4643602 0.4819676 0.5166520 0.5521238 0.5647525 0.5752643 0.6030101 0.6469614 0.6708796 0.7455834 0.7529238 0.7743552 0.8777810 0.9380412 0.9950087 1.0272085 1.1552655 1.2493021 1.2678700 1.3385909 1.3536744 1.4442148 1.4805635 1.5410610 1.6505285 1.6747585 1.6918483 1.7017066 1.7226679 1.8003314 1.8290429 1.8769925 1.8872099 1.9102920 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35022 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249961 -5.7249918 -3.2480169 -3.2480164 -3.2393502 -3.2393436 -3.2139311 -3.2139195 -1.9854518 -1.9854003 -1.9848653 -1.9846449 -1.9823368 -1.9821523 -1.9804588 -1.9803947 -1.9787349 -1.9787095 -1.9786725 -1.9784892 -1.9769709 -1.9768564 -1.9759574 -1.9757970 -1.9746181 -1.9743464 -1.9729474 -1.9727828 -0.2880719 -0.1474829 -0.0574856 -0.0350829 0.2385061 0.3208190 0.3246148 0.3541869 0.3624588 0.3922198 0.4379268 0.4643704 0.4820211 0.5163931 0.5520806 0.5647174 0.5752885 0.6030446 0.6470119 0.6708434 0.7455837 0.7528807 0.7744195 0.8772338 0.9377191 0.9946598 1.0268482 1.1545188 1.2493359 1.2682825 1.3386733 1.3537954 1.4444408 1.4799085 1.5407562 1.6503542 1.6743990 1.6922040 1.7017102 1.7220604 1.8003572 1.8293056 1.8773294 1.8873694 1.9101481 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35077 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249956 -5.7249914 -3.2480228 -3.2480223 -3.2393495 -3.2393429 -3.2139306 -3.2139190 -1.9854485 -1.9853975 -1.9848663 -1.9846468 -1.9823379 -1.9821538 -1.9804537 -1.9803897 -1.9787361 -1.9787110 -1.9786741 -1.9784910 -1.9769704 -1.9768565 -1.9759551 -1.9757953 -1.9746174 -1.9743466 -1.9729467 -1.9727828 -0.2876530 -0.1473280 -0.0571846 -0.0348356 0.2380104 0.3212340 0.3245175 0.3535787 0.3627688 0.3919005 0.4378138 0.4643803 0.4820734 0.5161334 0.5520383 0.5646823 0.5753135 0.6030789 0.6470627 0.6708080 0.7455842 0.7528402 0.7744856 0.8766867 0.9373960 0.9943092 1.0264896 1.1537731 1.2493719 1.2686949 1.3387583 1.3539194 1.4446677 1.4792538 1.5404490 1.6501736 1.6740361 1.6925602 1.7017208 1.7214502 1.8003866 1.8295675 1.8776704 1.8875338 1.9099991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35132 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249951 -5.7249909 -3.2480287 -3.2480282 -3.2393489 -3.2393423 -3.2139300 -3.2139185 -1.9854451 -1.9853946 -1.9848673 -1.9846487 -1.9823391 -1.9821553 -1.9804487 -1.9803847 -1.9787373 -1.9787125 -1.9786757 -1.9784929 -1.9769698 -1.9768566 -1.9759527 -1.9757936 -1.9746166 -1.9743468 -1.9729460 -1.9727827 -0.2872336 -0.1471743 -0.0568837 -0.0345886 0.2375164 0.3216494 0.3244200 0.3529699 0.3630793 0.3915785 0.4377040 0.4643899 0.4821245 0.5158728 0.5519970 0.5646471 0.5753391 0.6031130 0.6471138 0.6707733 0.7455849 0.7528021 0.7745536 0.8761397 0.9370719 0.9939570 1.0261328 1.1530286 1.2494102 1.2691073 1.3388459 1.3540464 1.4448955 1.4785992 1.5401396 1.6499866 1.6736699 1.6929169 1.7017380 1.7208373 1.8004196 1.8298286 1.8780152 1.8877030 1.9098452 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35187 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249946 -5.7249905 -3.2480346 -3.2480341 -3.2393482 -3.2393417 -3.2139295 -3.2139179 -1.9854418 -1.9853919 -1.9848682 -1.9846505 -1.9823402 -1.9821568 -1.9804436 -1.9803798 -1.9787384 -1.9787140 -1.9786773 -1.9784948 -1.9769693 -1.9768567 -1.9759504 -1.9757920 -1.9746158 -1.9743470 -1.9729453 -1.9727827 -0.2868139 -0.1470217 -0.0565829 -0.0343419 0.2370242 0.3220654 0.3243221 0.3523604 0.3633901 0.3912537 0.4375973 0.4643992 0.4821742 0.5156114 0.5519565 0.5646117 0.5753655 0.6031470 0.6471653 0.6707393 0.7455857 0.7527665 0.7746234 0.8755928 0.9367469 0.9936031 1.0257777 1.1522851 1.2494508 1.2695195 1.3389360 1.3541764 1.4451241 1.4779449 1.5398279 1.6497934 1.6733002 1.6932741 1.7017620 1.7202220 1.8004562 1.8300890 1.8783639 1.8878771 1.9096863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35242 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249942 -5.7249900 -3.2480404 -3.2480400 -3.2393476 -3.2393411 -3.2139289 -3.2139174 -1.9854384 -1.9853891 -1.9848692 -1.9846524 -1.9823413 -1.9821584 -1.9804386 -1.9803748 -1.9787396 -1.9787155 -1.9786788 -1.9784966 -1.9769688 -1.9768568 -1.9759481 -1.9757903 -1.9746151 -1.9743472 -1.9729446 -1.9727827 -0.2863938 -0.1468704 -0.0562822 -0.0340954 0.2365337 0.3224817 0.3242239 0.3517503 0.3637013 0.3909263 0.4374938 0.4644081 0.4822227 0.5153491 0.5519170 0.5645763 0.5753926 0.6031807 0.6472171 0.6707060 0.7455867 0.7527333 0.7746950 0.8750460 0.9364209 0.9932476 1.0254244 1.1515427 1.2494936 1.2699318 1.3390286 1.3543093 1.4453535 1.4772907 1.5395139 1.6495940 1.6729273 1.6936317 1.7017927 1.7196041 1.8004964 1.8303486 1.8787164 1.8880559 1.9095227 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35297 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249937 -5.7249896 -3.2480463 -3.2480458 -3.2393469 -3.2393404 -3.2139284 -3.2139169 -1.9854351 -1.9853863 -1.9848702 -1.9846542 -1.9823425 -1.9821599 -1.9804335 -1.9803699 -1.9787408 -1.9787171 -1.9786804 -1.9784985 -1.9769683 -1.9768569 -1.9759458 -1.9757887 -1.9746143 -1.9743474 -1.9729439 -1.9727827 -0.2859734 -0.1467202 -0.0559816 -0.0338492 0.2360451 0.3228985 0.3241253 0.3511396 0.3640129 0.3905963 0.4373933 0.4644167 0.4822699 0.5150861 0.5518783 0.5645407 0.5754204 0.6032142 0.6472692 0.6706734 0.7455879 0.7527026 0.7747685 0.8744994 0.9360940 0.9928905 1.0250728 1.1508014 1.2495387 1.2703440 1.3391238 1.3544451 1.4455838 1.4766368 1.5391977 1.6493884 1.6725512 1.6939898 1.7018300 1.7189839 1.8005401 1.8306074 1.8790727 1.8882395 1.9093543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 814.359 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35352 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249934 -5.7249891 -3.2480543 -3.2480517 -3.2393464 -3.2393398 -3.2139280 -3.2139168 -1.9854329 -1.9853938 -1.9848779 -1.9846803 -1.9823437 -1.9821677 -1.9804307 -1.9804302 -1.9787520 -1.9787229 -1.9786824 -1.9785896 -1.9769681 -1.9768671 -1.9759436 -1.9757896 -1.9746172 -1.9743477 -1.9729475 -1.9727827 -0.2855527 -0.1465713 -0.0556816 -0.0336035 0.2355583 0.3233155 0.3240263 0.3505277 0.3643234 0.3902539 0.4372958 0.4644207 0.4823141 0.5148221 0.5518400 0.5645023 0.5754473 0.6032464 0.6473216 0.6706310 0.7455886 0.7526708 0.7748341 0.8739482 0.9357662 0.9925317 1.0247228 1.1500612 1.2495859 1.2707552 1.3392215 1.3545836 1.4458124 1.4759774 1.5388776 1.6491719 1.6721716 1.6943441 1.7018719 1.7183512 1.8005752 1.8308633 1.8794287 1.8884252 1.9091711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35407 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249929 -5.7249887 -3.2480601 -3.2480575 -3.2393457 -3.2393392 -3.2139274 -3.2139163 -1.9854296 -1.9853911 -1.9848790 -1.9846822 -1.9823448 -1.9821692 -1.9804258 -1.9804252 -1.9787532 -1.9787244 -1.9786839 -1.9785917 -1.9769676 -1.9768672 -1.9759413 -1.9757880 -1.9746164 -1.9743479 -1.9729468 -1.9727827 -0.2851316 -0.1464236 -0.0553812 -0.0333579 0.2350733 0.3237331 0.3239272 0.3499159 0.3646357 0.3899188 0.4372014 0.4644286 0.4823587 0.5145575 0.5518030 0.5644665 0.5754766 0.6032796 0.6473743 0.6705998 0.7455901 0.7526449 0.7749111 0.8734018 0.9354374 0.9921714 1.0243748 1.1493221 1.2496354 1.2711673 1.3393217 1.3547253 1.4460443 1.4753239 1.5385569 1.6489542 1.6717890 1.6947031 1.7019222 1.7177263 1.8006261 1.8311204 1.8797923 1.8886182 1.9089936 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3057.206 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35463 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249924 -5.7249882 -3.2480659 -3.2480633 -3.2393451 -3.2393386 -3.2139269 -3.2139157 -1.9854263 -1.9853883 -1.9848799 -1.9846841 -1.9823459 -1.9821707 -1.9804210 -1.9804202 -1.9787544 -1.9787259 -1.9786854 -1.9785937 -1.9769671 -1.9768673 -1.9759389 -1.9757863 -1.9746156 -1.9743481 -1.9729461 -1.9727827 -0.2847100 -0.1462772 -0.0550808 -0.0331126 0.2345902 0.3238277 0.3241512 0.3493035 0.3649484 0.3895813 0.4371098 0.4644362 0.4824019 0.5142922 0.5517669 0.5644306 0.5755066 0.6033125 0.6474274 0.6705692 0.7455918 0.7526215 0.7749900 0.8728556 0.9351078 0.9918094 1.0240284 1.1485842 1.2496871 1.2715793 1.3394243 1.3548698 1.4462771 1.4746706 1.5382340 1.6487305 1.6714033 1.6950626 1.7019791 1.7170992 1.8006806 1.8313767 1.8801594 1.8888158 1.9088117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4967.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 814.359 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35518 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249920 -5.7249878 -3.2480717 -3.2480691 -3.2393444 -3.2393380 -3.2139263 -3.2139152 -1.9854230 -1.9853856 -1.9848809 -1.9846860 -1.9823471 -1.9821722 -1.9804162 -1.9804152 -1.9787555 -1.9787274 -1.9786870 -1.9785957 -1.9769666 -1.9768675 -1.9759366 -1.9757847 -1.9746149 -1.9743483 -1.9729455 -1.9727827 -0.2842881 -0.1461319 -0.0547806 -0.0328676 0.2341091 0.3237280 0.3245696 0.3486907 0.3652614 0.3892413 0.4370212 0.4644434 0.4824437 0.5140261 0.5517316 0.5643946 0.5755373 0.6033451 0.6474807 0.6705392 0.7455937 0.7526004 0.7750706 0.8723095 0.9347772 0.9914459 1.0236839 1.1478474 1.2497411 1.2719912 1.3395295 1.3550172 1.4465107 1.4740176 1.5379089 1.6485010 1.6710145 1.6954225 1.7020422 1.7164699 1.8007386 1.8316321 1.8805300 1.8890181 1.9086255 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3057.206 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35573 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249915 -5.7249873 -3.2480775 -3.2480749 -3.2393438 -3.2393374 -3.2139258 -3.2139147 -1.9854198 -1.9853828 -1.9848819 -1.9846879 -1.9823482 -1.9821737 -1.9804114 -1.9804103 -1.9787567 -1.9787289 -1.9786885 -1.9785977 -1.9769660 -1.9768676 -1.9759343 -1.9757831 -1.9746141 -1.9743485 -1.9729448 -1.9727827 -0.2838659 -0.1459880 -0.0544805 -0.0326229 0.2336298 0.3236279 0.3249884 0.3480773 0.3655747 0.3888991 0.4369354 0.4644502 0.4824841 0.5137594 0.5516971 0.5643586 0.5755688 0.6033776 0.6475344 0.6705100 0.7455957 0.7525818 0.7751530 0.8717636 0.9344458 0.9910808 1.0233412 1.1471117 1.2497972 1.2724031 1.3396371 1.3551675 1.4467452 1.4733648 1.5375816 1.6482657 1.6706227 1.6957829 1.7021117 1.7158385 1.8008001 1.8318866 1.8809041 1.8892250 1.9084349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4967.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35628 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249911 -5.7249869 -3.2480832 -3.2480806 -3.2393431 -3.2393367 -3.2139252 -3.2139142 -1.9854165 -1.9853801 -1.9848829 -1.9846897 -1.9823493 -1.9821752 -1.9804066 -1.9804054 -1.9787579 -1.9787304 -1.9786901 -1.9785998 -1.9769655 -1.9768677 -1.9759320 -1.9757815 -1.9746134 -1.9743487 -1.9729441 -1.9727827 -0.2834433 -0.1458453 -0.0541805 -0.0323785 0.2331526 0.3235276 0.3254076 0.3474635 0.3658884 0.3885545 0.4368525 0.4644566 0.4825231 0.5134920 0.5516634 0.5643224 0.5756010 0.6034099 0.6475883 0.6704814 0.7455980 0.7525655 0.7752372 0.8712180 0.9341135 0.9907141 1.0230002 1.1463772 1.2498556 1.2728150 1.3397471 1.3553207 1.4469805 1.4727122 1.5372521 1.6480247 1.6702278 1.6961438 1.7021873 1.7152051 1.8008652 1.8321402 1.8812816 1.8894364 1.9082403 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2838.835 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35683 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249906 -5.7249864 -3.2480890 -3.2480864 -3.2393425 -3.2393361 -3.2139247 -3.2139137 -1.9854133 -1.9853774 -1.9848838 -1.9846916 -1.9823504 -1.9821767 -1.9804018 -1.9804004 -1.9787590 -1.9787319 -1.9786916 -1.9786018 -1.9769649 -1.9768679 -1.9759298 -1.9757798 -1.9746126 -1.9743489 -1.9729434 -1.9727826 -0.2830203 -0.1457039 -0.0538807 -0.0321344 0.2326773 0.3234270 0.3258271 0.3468493 0.3662023 0.3882077 0.4367723 0.4644626 0.4825607 0.5132239 0.5516305 0.5642862 0.5756340 0.6034419 0.6476426 0.6704534 0.7456004 0.7525516 0.7753232 0.8706725 0.9337803 0.9903459 1.0226610 1.1456437 1.2499161 1.2732267 1.3398595 1.3554767 1.4472166 1.4720599 1.5369205 1.6477781 1.6698299 1.6965051 1.7022691 1.7145697 1.8009337 1.8323929 1.8816624 1.8896524 1.9080415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 814.359 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35738 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249901 -5.7249860 -3.2480947 -3.2480921 -3.2393419 -3.2393355 -3.2139242 -3.2139132 -1.9854101 -1.9853748 -1.9848848 -1.9846934 -1.9823515 -1.9821782 -1.9803971 -1.9803955 -1.9787602 -1.9787333 -1.9786931 -1.9786038 -1.9769644 -1.9768680 -1.9759275 -1.9757782 -1.9746118 -1.9743491 -1.9729427 -1.9727826 -0.2825970 -0.1455638 -0.0535809 -0.0318906 0.2322040 0.3233260 0.3262471 0.3462346 0.3665166 0.3878588 0.4366948 0.4644683 0.4825969 0.5129553 0.5515983 0.5642498 0.5756677 0.6034738 0.6476972 0.6704261 0.7456031 0.7525401 0.7754109 0.8701273 0.9334462 0.9899762 1.0223236 1.1449115 1.2499788 1.2736385 1.3399744 1.3556355 1.4474536 1.4714079 1.5365867 1.6475259 1.6694291 1.6968669 1.7023569 1.7139323 1.8010058 1.8326446 1.8820465 1.8898729 1.9078387 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3057.206 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35793 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249897 -5.7249856 -3.2481004 -3.2480978 -3.2393412 -3.2393349 -3.2139236 -3.2139127 -1.9854068 -1.9853721 -1.9848857 -1.9846953 -1.9823526 -1.9821796 -1.9803923 -1.9803906 -1.9787613 -1.9787348 -1.9786946 -1.9786058 -1.9769639 -1.9768681 -1.9759252 -1.9757766 -1.9746111 -1.9743493 -1.9729421 -1.9727826 -0.2821734 -0.1454250 -0.0532813 -0.0316472 0.2317327 0.3232249 0.3266673 0.3456195 0.3668312 0.3875077 0.4366200 0.4644735 0.4826316 0.5126860 0.5515669 0.5642133 0.5757022 0.6035053 0.6477521 0.6703993 0.7456059 0.7525310 0.7755003 0.8695823 0.9331113 0.9896050 1.0219880 1.1441804 1.2500437 1.2740501 1.3400916 1.3557971 1.4476914 1.4707561 1.5362508 1.6472683 1.6690255 1.6972292 1.7024507 1.7132931 1.8010814 1.8328954 1.8824339 1.8900978 1.9076319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4967.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 814.359 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35848 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249892 -5.7249851 -3.2481061 -3.2481035 -3.2393406 -3.2393343 -3.2139231 -3.2139122 -1.9854037 -1.9853695 -1.9848866 -1.9846971 -1.9823536 -1.9821811 -1.9803876 -1.9803857 -1.9787625 -1.9787363 -1.9786961 -1.9786078 -1.9769633 -1.9768683 -1.9759229 -1.9757750 -1.9746103 -1.9743495 -1.9729414 -1.9727826 -0.2817494 -0.1452875 -0.0529818 -0.0314041 0.2312635 0.3231234 0.3270880 0.3450040 0.3671461 0.3871546 0.4365479 0.4644784 0.4826648 0.5124161 0.5515363 0.5641768 0.5757375 0.6035367 0.6478073 0.6703732 0.7456089 0.7525242 0.7755915 0.8690376 0.9327756 0.9892322 1.0216542 1.1434504 1.2501107 1.2744618 1.3402112 1.3559615 1.4479300 1.4701046 1.5359127 1.6470053 1.6686189 1.6975919 1.7025504 1.7126521 1.8011605 1.8331451 1.8828245 1.8903272 1.9074213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 814.359 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35903 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249888 -5.7249847 -3.2481117 -3.2481092 -3.2393399 -3.2393337 -3.2139226 -3.2139117 -1.9854005 -1.9853668 -1.9848875 -1.9846989 -1.9823547 -1.9821826 -1.9803828 -1.9803809 -1.9787636 -1.9787377 -1.9786977 -1.9786098 -1.9769628 -1.9768684 -1.9759206 -1.9757734 -1.9746095 -1.9743497 -1.9729407 -1.9727826 -0.2813251 -0.1451513 -0.0526825 -0.0311613 0.2307963 0.3230216 0.3275090 0.3443882 0.3674612 0.3867994 0.4364783 0.4644828 0.4826965 0.5121457 0.5515064 0.5641401 0.5757735 0.6035679 0.6478628 0.6703478 0.7456121 0.7525198 0.7756844 0.8684931 0.9324391 0.9888580 1.0213223 1.1427216 1.2501800 1.2748733 1.3403331 1.3561288 1.4481695 1.4694534 1.5355726 1.6467371 1.6682096 1.6979550 1.7026559 1.7120093 1.8012430 1.8333938 1.8832183 1.8905610 1.9072069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35958 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249884 -5.7249844 -3.2481174 -3.2481156 -3.2393403 -3.2393332 -3.2139222 -3.2139114 -1.9853973 -1.9853729 -1.9848997 -1.9847056 -1.9823832 -1.9821844 -1.9803782 -1.9803781 -1.9787651 -1.9787496 -1.9787009 -1.9786118 -1.9769623 -1.9768830 -1.9759360 -1.9757719 -1.9746278 -1.9743560 -1.9729458 -1.9727827 -0.2809005 -0.1450165 -0.0523833 -0.0309204 0.2303311 0.3229196 0.3279302 0.3437710 0.3677767 0.3864423 0.4364073 0.4644864 0.4827258 0.5118747 0.5514762 0.5640976 0.5758095 0.6035955 0.6479159 0.6703206 0.7456154 0.7525169 0.7757776 0.8679489 0.9320978 0.9884822 1.0209918 1.1419939 1.2502496 1.2752844 1.3404574 1.3562956 1.4484094 1.4688025 1.5352303 1.6464636 1.6677974 1.6983175 1.7027610 1.7113642 1.8013232 1.8336340 1.8836143 1.8907991 1.9069879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36013 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249879 -5.7249840 -3.2481231 -3.2481213 -3.2393397 -3.2393326 -3.2139217 -3.2139109 -1.9853942 -1.9853704 -1.9849005 -1.9847074 -1.9823843 -1.9821858 -1.9803734 -1.9803733 -1.9787662 -1.9787511 -1.9787024 -1.9786138 -1.9769618 -1.9768832 -1.9759337 -1.9757703 -1.9746271 -1.9743562 -1.9729451 -1.9727827 -0.2804755 -0.1448830 -0.0520843 -0.0306784 0.2298681 0.3228173 0.3283519 0.3431545 0.3680923 0.3860832 0.4363428 0.4644900 0.4827546 0.5116032 0.5514477 0.5640607 0.5758471 0.6036261 0.6479720 0.6702963 0.7456190 0.7525172 0.7758739 0.8674050 0.9317597 0.9881050 1.0206635 1.1412674 1.2503231 1.2756959 1.3405840 1.3564684 1.4486506 1.4681518 1.5348860 1.6461851 1.6673826 1.6986816 1.7028778 1.7107181 1.8014127 1.8338806 1.8840142 1.8910416 1.9067661 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36068 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249875 -5.7249835 -3.2481287 -3.2481269 -3.2393391 -3.2393320 -3.2139211 -3.2139105 -1.9853911 -1.9853679 -1.9849013 -1.9847092 -1.9823854 -1.9821873 -1.9803688 -1.9803685 -1.9787673 -1.9787525 -1.9787039 -1.9786157 -1.9769612 -1.9768833 -1.9759315 -1.9757687 -1.9746264 -1.9743564 -1.9729444 -1.9727826 -0.2800502 -0.1447508 -0.0517854 -0.0304366 0.2294073 0.3227148 0.3287739 0.3425377 0.3684083 0.3857223 0.4362808 0.4644931 0.4827818 0.5113312 0.5514199 0.5640238 0.5758854 0.6036566 0.6480284 0.6702726 0.7456228 0.7525197 0.7759719 0.8668614 0.9314207 0.9877264 1.0203370 1.1405421 1.2503988 1.2761073 1.3407129 1.3566439 1.4488925 1.4675015 1.5345396 1.6459015 1.6669650 1.6990461 1.7030001 1.7100703 1.8015056 1.8341262 1.8844172 1.8912884 1.9065408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36123 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249870 -5.7249831 -3.2481343 -3.2481325 -3.2393384 -3.2393314 -3.2139206 -3.2139100 -1.9853879 -1.9853654 -1.9849021 -1.9847110 -1.9823864 -1.9821887 -1.9803641 -1.9803637 -1.9787684 -1.9787540 -1.9787053 -1.9786177 -1.9769607 -1.9768835 -1.9759292 -1.9757671 -1.9746256 -1.9743566 -1.9729438 -1.9727826 -0.2796245 -0.1446201 -0.0514867 -0.0301953 0.2289486 0.3226120 0.3291962 0.3419206 0.3687245 0.3853597 0.4362212 0.4644958 0.4828075 0.5110587 0.5513929 0.5639868 0.5759245 0.6036868 0.6480851 0.6702494 0.7456268 0.7525246 0.7760716 0.8663181 0.9310810 0.9873464 1.0200123 1.1398180 1.2504766 1.2765187 1.3408441 1.3568221 1.4491353 1.4668514 1.5341912 1.6456131 1.6665448 1.6994110 1.7031279 1.7094210 1.8016020 1.8343706 1.8848232 1.8915395 1.9063119 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36178 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249866 -5.7249827 -3.2481399 -3.2481381 -3.2393378 -3.2393308 -3.2139201 -3.2139095 -1.9853848 -1.9853630 -1.9849029 -1.9847128 -1.9823875 -1.9821902 -1.9803595 -1.9803589 -1.9787695 -1.9787554 -1.9787068 -1.9786197 -1.9769601 -1.9768837 -1.9759270 -1.9757655 -1.9746249 -1.9743568 -1.9729431 -1.9727826 -0.2791985 -0.1444907 -0.0511881 -0.0299543 0.2284921 0.3225090 0.3296188 0.3413032 0.3690409 0.3849952 0.4361640 0.4644981 0.4828316 0.5107858 0.5513665 0.5639497 0.5759643 0.6037167 0.6481421 0.6702268 0.7456310 0.7525318 0.7761730 0.8657751 0.9307405 0.9869649 1.0196894 1.1390951 1.2505565 1.2769300 1.3409776 1.3570030 1.4493789 1.4662017 1.5338407 1.6453198 1.6661220 1.6997765 1.7032610 1.7087702 1.8017018 1.8346140 1.8852320 1.8917948 1.9060796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36233 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249861 -5.7249822 -3.2481455 -3.2481437 -3.2393372 -3.2393302 -3.2139196 -3.2139090 -1.9853817 -1.9853605 -1.9849037 -1.9847145 -1.9823886 -1.9821917 -1.9803548 -1.9803541 -1.9787707 -1.9787568 -1.9787083 -1.9786216 -1.9769596 -1.9768838 -1.9759248 -1.9757639 -1.9746242 -1.9743570 -1.9729425 -1.9727826 -0.2787722 -0.1443627 -0.0508897 -0.0297137 0.2280378 0.3224057 0.3300417 0.3406855 0.3693576 0.3846291 0.4361092 0.4644999 0.4828542 0.5105124 0.5513407 0.5639125 0.5760050 0.6037464 0.6481994 0.6702048 0.7456354 0.7525412 0.7762761 0.8652325 0.9303993 0.9865820 1.0193684 1.1383734 1.2506385 1.2773413 1.3411133 1.3571867 1.4496233 1.4655523 1.5334882 1.6450219 1.6656967 1.7001423 1.7033994 1.7081179 1.8018050 1.8348561 1.8856438 1.8920543 1.9058439 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36289 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249857 -5.7249818 -3.2481511 -3.2481493 -3.2393366 -3.2393296 -3.2139191 -3.2139085 -1.9853787 -1.9853581 -1.9849044 -1.9847163 -1.9823896 -1.9821931 -1.9803502 -1.9803493 -1.9787718 -1.9787582 -1.9787098 -1.9786236 -1.9769591 -1.9768840 -1.9759225 -1.9757623 -1.9746234 -1.9743573 -1.9729418 -1.9727826 -0.2783456 -0.1442361 -0.0505915 -0.0294735 0.2275857 0.3223022 0.3304650 0.3400676 0.3696745 0.3842613 0.4360566 0.4645013 0.4828751 0.5102385 0.5513157 0.5638752 0.5760464 0.6037759 0.6482570 0.6701834 0.7456401 0.7525530 0.7763809 0.8646903 0.9300573 0.9861978 1.0190492 1.1376529 1.2507227 1.2777525 1.3412512 1.3573730 1.4498685 1.4649031 1.5331338 1.6447193 1.6652688 1.7005086 1.7035430 1.7074643 1.8019116 1.8350971 1.8860584 1.8923180 1.9056049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36344 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249852 -5.7249814 -3.2481566 -3.2481548 -3.2393360 -3.2393290 -3.2139185 -3.2139080 -1.9853756 -1.9853557 -1.9849052 -1.9847180 -1.9823907 -1.9821945 -1.9803456 -1.9803446 -1.9787728 -1.9787596 -1.9787113 -1.9786255 -1.9769585 -1.9768842 -1.9759203 -1.9757608 -1.9746227 -1.9743575 -1.9729411 -1.9727826 -0.2779187 -0.1441109 -0.0502935 -0.0292336 0.2271359 0.3221985 0.3308885 0.3394495 0.3699916 0.3838919 0.4360064 0.4645022 0.4828945 0.5099643 0.5512912 0.5638379 0.5760886 0.6038051 0.6483148 0.6701624 0.7456449 0.7525670 0.7764872 0.8641484 0.9297146 0.9858121 1.0187319 1.1369335 1.2508089 1.2781637 1.3413914 1.3575619 1.4501146 1.4642544 1.5327773 1.6444121 1.6648384 1.7008754 1.7036917 1.7068092 1.8020216 1.8353369 1.8864759 1.8925858 1.9053627 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36399 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249848 -5.7249810 -3.2481621 -3.2481604 -3.2393354 -3.2393284 -3.2139180 -3.2139075 -1.9853725 -1.9853533 -1.9849059 -1.9847198 -1.9823917 -1.9821960 -1.9803410 -1.9803398 -1.9787739 -1.9787611 -1.9787127 -1.9786275 -1.9769580 -1.9768843 -1.9759181 -1.9757592 -1.9746220 -1.9743577 -1.9729405 -1.9727826 -0.2774914 -0.1439871 -0.0499956 -0.0289941 0.2266882 0.3220945 0.3313123 0.3388312 0.3703090 0.3835209 0.4359583 0.4645026 0.4829123 0.5096897 0.5512674 0.5638004 0.5761316 0.6038341 0.6483730 0.6701421 0.7456500 0.7525833 0.7765953 0.8636068 0.9293711 0.9854251 1.0184165 1.1362154 1.2508973 1.2785749 1.3415338 1.3577536 1.4503614 1.4636059 1.5324188 1.6441006 1.6644056 1.7012426 1.7038454 1.7061529 1.8021350 1.8355755 1.8868961 1.8928578 1.9051173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36454 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249844 -5.7249805 -3.2481676 -3.2481659 -3.2393347 -3.2393278 -3.2139175 -3.2139070 -1.9853695 -1.9853510 -1.9849066 -1.9847215 -1.9823928 -1.9821974 -1.9803364 -1.9803351 -1.9787750 -1.9787625 -1.9787142 -1.9786294 -1.9769575 -1.9768845 -1.9759159 -1.9757576 -1.9746212 -1.9743579 -1.9729398 -1.9727826 -0.2770639 -0.1438648 -0.0496980 -0.0287551 0.2262429 0.3219903 0.3317364 0.3382127 0.3706265 0.3831485 0.4359125 0.4645026 0.4829285 0.5094147 0.5512443 0.5637628 0.5761754 0.6038628 0.6484315 0.6701222 0.7456552 0.7526019 0.7767049 0.8630657 0.9290270 0.9850367 1.0181029 1.1354985 1.2509877 1.2789860 1.3416783 1.3579478 1.4506091 1.4629578 1.5320584 1.6437846 1.6639703 1.7016102 1.7040039 1.7054953 1.8022518 1.8358128 1.8873191 1.8931338 1.9048687 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36509 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249839 -5.7249801 -3.2481731 -3.2481714 -3.2393341 -3.2393273 -3.2139170 -3.2139066 -1.9853665 -1.9853486 -1.9849073 -1.9847232 -1.9823938 -1.9821988 -1.9803319 -1.9803304 -1.9787761 -1.9787639 -1.9787157 -1.9786313 -1.9769569 -1.9768847 -1.9759137 -1.9757561 -1.9746205 -1.9743581 -1.9729391 -1.9727826 -0.2766360 -0.1437439 -0.0494005 -0.0285164 0.2257998 0.3218859 0.3321608 0.3375940 0.3709443 0.3827746 0.4358688 0.4645021 0.4829430 0.5091394 0.5512217 0.5637252 0.5762199 0.6038913 0.6484902 0.6701029 0.7456607 0.7526227 0.7768162 0.8625250 0.9286822 0.9846469 1.0177912 1.1347828 1.2510803 1.2793971 1.3418251 1.3581447 1.4508577 1.4623100 1.5316961 1.6434645 1.6635327 1.7019783 1.7041673 1.7048364 1.8023719 1.8360489 1.8877447 1.8934139 1.9046171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36564 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249835 -5.7249797 -3.2481786 -3.2481769 -3.2393335 -3.2393267 -3.2139165 -3.2139061 -1.9853635 -1.9853463 -1.9849080 -1.9847249 -1.9823949 -1.9822003 -1.9803273 -1.9803257 -1.9787772 -1.9787653 -1.9787171 -1.9786332 -1.9769564 -1.9768849 -1.9759115 -1.9757545 -1.9746198 -1.9743584 -1.9729385 -1.9727826 -0.2762078 -0.1436245 -0.0491032 -0.0282781 0.2253591 0.3217812 0.3325855 0.3369752 0.3712622 0.3823993 0.4358272 0.4645011 0.4829559 0.5088637 0.5511998 0.5636875 0.5762653 0.6039195 0.6485493 0.6700841 0.7456664 0.7526458 0.7769291 0.8619846 0.9283366 0.9842559 1.0174813 1.1340683 1.2511749 1.2798082 1.3419739 1.3583442 1.4511070 1.4616626 1.5313318 1.6431401 1.6630928 1.7023469 1.7041764 1.7043355 1.8024954 1.8362836 1.8881730 1.8936980 1.9043625 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36619 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249830 -5.7249793 -3.2481841 -3.2481823 -3.2393329 -3.2393261 -3.2139159 -3.2139056 -1.9853605 -1.9853440 -1.9849087 -1.9847266 -1.9823959 -1.9822017 -1.9803228 -1.9803210 -1.9787783 -1.9787666 -1.9787186 -1.9786352 -1.9769558 -1.9768850 -1.9759093 -1.9757530 -1.9746190 -1.9743586 -1.9729378 -1.9727826 -0.2757793 -0.1435065 -0.0488062 -0.0280403 0.2249207 0.3216764 0.3330104 0.3363562 0.3715803 0.3820227 0.4357877 0.4644996 0.4829672 0.5085878 0.5511784 0.5636496 0.5763114 0.6039475 0.6486086 0.6700658 0.7456724 0.7526710 0.7770436 0.8614447 0.9279905 0.9838635 1.0171734 1.1333551 1.2512716 1.2802192 1.3421249 1.3585463 1.4513572 1.4610155 1.5309656 1.6428117 1.6626506 1.7027158 1.7035153 1.7045083 1.8026223 1.8365171 1.8886040 1.8939861 1.9041049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36674 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249826 -5.7249788 -3.2481895 -3.2481878 -3.2393323 -3.2393255 -3.2139154 -3.2139051 -1.9853575 -1.9853417 -1.9849093 -1.9847283 -1.9823969 -1.9822031 -1.9803183 -1.9803164 -1.9787793 -1.9787680 -1.9787200 -1.9786371 -1.9769553 -1.9768852 -1.9759071 -1.9757514 -1.9746183 -1.9743588 -1.9729372 -1.9727826 -0.2753505 -0.1433900 -0.0485093 -0.0278028 0.2244846 0.3215713 0.3334356 0.3357371 0.3718986 0.3816448 0.4357503 0.4644976 0.4829768 0.5083115 0.5511577 0.5636117 0.5763583 0.6039752 0.6486683 0.6700479 0.7456785 0.7526985 0.7771597 0.8609053 0.9276436 0.9834698 1.0168673 1.1326430 1.2513703 1.2806302 1.3422781 1.3587509 1.4516081 1.4603687 1.5305976 1.6424794 1.6622062 1.7028530 1.7030853 1.7046856 1.8027524 1.8367492 1.8890375 1.8942781 1.9038444 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36729 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249822 -5.7249784 -3.2481949 -3.2481932 -3.2393317 -3.2393249 -3.2139149 -3.2139047 -1.9853546 -1.9853394 -1.9849100 -1.9847300 -1.9823979 -1.9822045 -1.9803138 -1.9803117 -1.9787804 -1.9787694 -1.9787214 -1.9786390 -1.9769548 -1.9768854 -1.9759049 -1.9757499 -1.9746176 -1.9743590 -1.9729365 -1.9727826 -0.2749215 -0.1432750 -0.0482127 -0.0275658 0.2240509 0.3214661 0.3338611 0.3351179 0.3722171 0.3812656 0.4357149 0.4644951 0.4829847 0.5080349 0.5511375 0.5635737 0.5764061 0.6040026 0.6487282 0.6700306 0.7456849 0.7527283 0.7772774 0.8603662 0.9272961 0.9830748 1.0165631 1.1319323 1.2514711 1.2810412 1.3424333 1.3589581 1.4518599 1.4597224 1.5302276 1.6421431 1.6617596 1.7021898 1.7034551 1.7048674 1.8028859 1.8369799 1.8894736 1.8945740 1.9035811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36784 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249818 -5.7249780 -3.2482003 -3.2481986 -3.2393311 -3.2393244 -3.2139144 -3.2139042 -1.9853517 -1.9853372 -1.9849106 -1.9847317 -1.9823990 -1.9822059 -1.9803093 -1.9803071 -1.9787814 -1.9787708 -1.9787229 -1.9786409 -1.9769542 -1.9768855 -1.9759027 -1.9757483 -1.9746168 -1.9743592 -1.9729358 -1.9727826 -0.2744921 -0.1431615 -0.0479163 -0.0273292 0.2236196 0.3213606 0.3342868 0.3344986 0.3725357 0.3808851 0.4356814 0.4644921 0.4829909 0.5077581 0.5511179 0.5635356 0.5764546 0.6040298 0.6487884 0.6700138 0.7456916 0.7527602 0.7773966 0.8598277 0.9269480 0.9826786 1.0162608 1.1312227 1.2515740 1.2814522 1.3425906 1.3591679 1.4521125 1.4590764 1.5298558 1.6418030 1.6613108 1.7015255 1.7038254 1.7050536 1.8030227 1.8372092 1.8899121 1.8948738 1.9033150 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.054 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36839 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249814 -5.7249776 -3.2482062 -3.2482040 -3.2393308 -3.2393238 -3.2139139 -3.2139050 -1.9853487 -1.9853355 -1.9849166 -1.9847333 -1.9824000 -1.9822091 -1.9803048 -1.9803025 -1.9787942 -1.9787805 -1.9787243 -1.9786428 -1.9769682 -1.9768857 -1.9759005 -1.9757492 -1.9746327 -1.9743595 -1.9729360 -1.9727826 -0.2740625 -0.1430495 -0.0476201 -0.0270931 0.2231907 0.3212550 0.3338785 0.3347128 0.3728545 0.3805013 0.4356496 0.4644864 0.4829954 0.5074810 0.5510988 0.5634947 0.5764998 0.6040567 0.6488489 0.6699971 0.7456984 0.7527943 0.7775144 0.8592871 0.9265992 0.9822810 1.0159604 1.1305144 1.2516716 1.2818607 1.3427499 1.3593796 1.4523646 1.4584308 1.5294822 1.6414592 1.6608597 1.7008602 1.7041947 1.7052441 1.8031627 1.8374371 1.8903532 1.8951773 1.9030461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36894 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249809 -5.7249772 -3.2482116 -3.2482094 -3.2393302 -3.2393232 -3.2139134 -3.2139045 -1.9853458 -1.9853333 -1.9849172 -1.9847349 -1.9824010 -1.9822105 -1.9803003 -1.9802979 -1.9787952 -1.9787819 -1.9787257 -1.9786447 -1.9769677 -1.9768859 -1.9758983 -1.9757477 -1.9746320 -1.9743597 -1.9729353 -1.9727825 -0.2736326 -0.1429390 -0.0473241 -0.0268574 0.2227642 0.3211492 0.3332591 0.3351390 0.3731734 0.3801186 0.4356199 0.4644823 0.4829983 0.5072037 0.5510804 0.5634564 0.5765499 0.6040834 0.6489096 0.6699813 0.7457055 0.7528306 0.7776368 0.8587495 0.9262498 0.9818823 1.0156619 1.1298074 1.2517785 1.2822716 1.3429113 1.3595944 1.4526188 1.4577855 1.5291067 1.6411118 1.6604067 1.7001940 1.7045658 1.7054389 1.8033061 1.8376635 1.8907968 1.8954847 1.9027745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 819.242 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36949 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249805 -5.7249768 -3.2482169 -3.2482147 -3.2393280 -3.2393226 -3.2139129 -3.2139040 -1.9853360 -1.9853281 -1.9849110 -1.9847365 -1.9823967 -1.9822119 -1.9802851 -1.9802697 -1.9787953 -1.9787813 -1.9787262 -1.9786455 -1.9769581 -1.9768238 -1.9758691 -1.9757312 -1.9746128 -1.9743169 -1.9729322 -1.9727754 -0.2732023 -0.1428292 -0.0470284 -0.0266221 0.2223420 0.3210435 0.3326397 0.3355655 0.3734941 0.3797349 0.4355926 0.4644778 0.4830001 0.5069264 0.5510624 0.5634181 0.5766023 0.6041177 0.6489872 0.6699658 0.7457155 0.7528695 0.7777608 0.8582126 0.9258999 0.9814829 1.0153655 1.1291027 1.2518880 1.2826826 1.3430784 1.3598133 1.4528824 1.4571431 1.5287334 1.6407609 1.6599535 1.6995279 1.7049455 1.7056379 1.8034652 1.8378951 1.8912494 1.8957970 1.9025012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 819.242 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37004 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249801 -5.7249764 -3.2482223 -3.2482201 -3.2393274 -3.2393221 -3.2139123 -3.2139036 -1.9853332 -1.9853259 -1.9849115 -1.9847381 -1.9823977 -1.9822132 -1.9802805 -1.9802653 -1.9787963 -1.9787826 -1.9787276 -1.9786474 -1.9769576 -1.9768240 -1.9758670 -1.9757297 -1.9746121 -1.9743172 -1.9729316 -1.9727754 -0.2727718 -0.1427218 -0.0467329 -0.0263873 0.2219204 0.3209373 0.3320203 0.3359921 0.3738133 0.3793501 0.4355667 0.4644727 0.4829995 0.5066487 0.5510450 0.5633797 0.5766539 0.6041438 0.6490485 0.6699509 0.7457231 0.7529101 0.7778863 0.8576760 0.9255494 0.9810817 1.0150709 1.1283982 1.2519990 1.2830934 1.3432438 1.3600330 1.4531382 1.4564986 1.5283543 1.6404065 1.6594965 1.6988600 1.7053175 1.7058409 1.8036151 1.8381186 1.8916977 1.8961120 1.9022244 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 819.242 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37059 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249796 -5.7249759 -3.2482276 -3.2482254 -3.2393268 -3.2393215 -3.2139118 -3.2139031 -1.9853303 -1.9853237 -1.9849121 -1.9847397 -1.9823986 -1.9822146 -1.9802760 -1.9802609 -1.9787974 -1.9787839 -1.9787290 -1.9786493 -1.9769571 -1.9768243 -1.9758648 -1.9757282 -1.9746115 -1.9743174 -1.9729309 -1.9727754 -0.2723409 -0.1426159 -0.0464377 -0.0261529 0.2215012 0.3208310 0.3314008 0.3364191 0.3741327 0.3789644 0.4355426 0.4644670 0.4829971 0.5063709 0.5510281 0.5633411 0.5767064 0.6041697 0.6491101 0.6699363 0.7457309 0.7529529 0.7780132 0.8571399 0.9251983 0.9806792 1.0147781 1.1276949 1.2521120 1.2835043 1.3434112 1.3602552 1.4533949 1.4558545 1.5279734 1.6400487 1.6590376 1.6981913 1.7056899 1.7060478 1.8037682 1.8383405 1.8921484 1.8964307 1.9019450 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37115 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249792 -5.7249755 -3.2482329 -3.2482307 -3.2393262 -3.2393210 -3.2139113 -3.2139026 -1.9853275 -1.9853215 -1.9849126 -1.9847413 -1.9823996 -1.9822160 -1.9802715 -1.9802566 -1.9787984 -1.9787853 -1.9787304 -1.9786511 -1.9769566 -1.9768245 -1.9758627 -1.9757267 -1.9746108 -1.9743177 -1.9729303 -1.9727754 -0.2719098 -0.1425116 -0.0461427 -0.0259190 0.2210846 0.3207245 0.3307813 0.3368462 0.3744522 0.3785776 0.4355202 0.4644609 0.4829930 0.5060928 0.5510118 0.5633025 0.5767597 0.6041952 0.6491719 0.6699223 0.7457390 0.7529979 0.7781417 0.8566044 0.9248466 0.9802756 1.0144873 1.1269930 1.2522270 1.2839151 1.3435806 1.3604798 1.4536523 1.4552108 1.5275907 1.6396876 1.6585767 1.6975218 1.7060628 1.7062586 1.8039246 1.8385609 1.8926014 1.8967532 1.9016632 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 819.242 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37170 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249788 -5.7249751 -3.2482382 -3.2482360 -3.2393256 -3.2393204 -3.2139108 -3.2139022 -1.9853246 -1.9853194 -1.9849131 -1.9847429 -1.9824006 -1.9822174 -1.9802670 -1.9802523 -1.9787994 -1.9787866 -1.9787318 -1.9786530 -1.9769561 -1.9768247 -1.9758605 -1.9757252 -1.9746101 -1.9743179 -1.9729296 -1.9727754 -0.2714785 -0.1424089 -0.0458480 -0.0256856 0.2206705 0.3206178 0.3301618 0.3372736 0.3747718 0.3781900 0.4354996 0.4644541 0.4829872 0.5058146 0.5509959 0.5632639 0.5768138 0.6042205 0.6492340 0.6699086 0.7457473 0.7530450 0.7782717 0.8560694 0.9244944 0.9798707 1.0141985 1.1262922 1.2523440 1.2843260 1.3437519 1.3607068 1.4539106 1.4545676 1.5272064 1.6393233 1.6581140 1.6968516 1.7064361 1.7064733 1.8040842 1.8387796 1.8930567 1.8970793 1.9013788 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 819.242 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37225 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249784 -5.7249747 -3.2482435 -3.2482413 -3.2393250 -3.2393198 -3.2139104 -3.2139017 -1.9853218 -1.9853173 -1.9849136 -1.9847445 -1.9824016 -1.9822187 -1.9802625 -1.9802479 -1.9788004 -1.9787879 -1.9787332 -1.9786548 -1.9769556 -1.9768249 -1.9758584 -1.9757237 -1.9746094 -1.9743181 -1.9729289 -1.9727754 -0.2710468 -0.1423078 -0.0455535 -0.0254526 0.2202589 0.3205110 0.3295424 0.3377012 0.3750915 0.3778015 0.4354808 0.4644468 0.4829796 0.5055363 0.5509806 0.5632251 0.5768686 0.6042456 0.6492964 0.6698954 0.7457559 0.7530942 0.7784032 0.8555349 0.9241417 0.9794647 1.0139115 1.1255928 1.2524630 1.2847368 1.3439251 1.3609362 1.4539247 1.4541697 1.5268202 1.6389559 1.6576495 1.6961807 1.7066917 1.7068098 1.8042470 1.8389968 1.8935142 1.8974090 1.9010921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37280 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249780 -5.7249743 -3.2482487 -3.2482465 -3.2393244 -3.2393193 -3.2139099 -3.2139013 -1.9853191 -1.9853152 -1.9849141 -1.9847460 -1.9824025 -1.9822201 -1.9802580 -1.9802436 -1.9788013 -1.9787892 -1.9787346 -1.9786567 -1.9769551 -1.9768252 -1.9758562 -1.9757223 -1.9746087 -1.9743184 -1.9729283 -1.9727754 -0.2706149 -0.1422082 -0.0452593 -0.0252202 0.2198498 0.3204041 0.3289230 0.3381289 0.3754113 0.3774122 0.4354636 0.4644390 0.4829702 0.5052578 0.5509657 0.5631863 0.5769243 0.6042703 0.6493591 0.6698826 0.7457647 0.7531456 0.7785361 0.8550010 0.9237884 0.9790575 1.0136266 1.1248947 1.2525840 1.2851476 1.3441003 1.3611680 1.4532822 1.4544296 1.5264324 1.6385853 1.6571831 1.6955091 1.7069138 1.7071840 1.8044129 1.8392122 1.8939740 1.8977423 1.9008030 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37335 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249775 -5.7249739 -3.2482539 -3.2482518 -3.2393238 -3.2393187 -3.2139094 -3.2139008 -1.9853163 -1.9853131 -1.9849146 -1.9847476 -1.9824035 -1.9822214 -1.9802535 -1.9802394 -1.9788023 -1.9787905 -1.9787359 -1.9786585 -1.9769546 -1.9768254 -1.9758541 -1.9757208 -1.9746080 -1.9743186 -1.9729276 -1.9727754 -0.2701827 -0.1421103 -0.0449654 -0.0249882 0.2194433 0.3202970 0.3283037 0.3385569 0.3757312 0.3770221 0.4354480 0.4644306 0.4829591 0.5049793 0.5509513 0.5631474 0.5769808 0.6042947 0.6494220 0.6698702 0.7457738 0.7531990 0.7786705 0.8544677 0.9234347 0.9786492 1.0133435 1.1241978 1.2527070 1.2855584 1.3442773 1.3614022 1.4526402 1.4546903 1.5260429 1.6382118 1.6567150 1.6948370 1.7071395 1.7075585 1.8045821 1.8394260 1.8944360 1.8980792 1.9005116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37390 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249771 -5.7249735 -3.2482592 -3.2482570 -3.2393233 -3.2393182 -3.2139089 -3.2139004 -1.9853135 -1.9853111 -1.9849150 -1.9847491 -1.9824045 -1.9822228 -1.9802491 -1.9802351 -1.9788033 -1.9787918 -1.9787373 -1.9786604 -1.9769541 -1.9768256 -1.9758520 -1.9757193 -1.9746074 -1.9743189 -1.9729270 -1.9727754 -0.2697503 -0.1420140 -0.0446718 -0.0247567 0.2190394 0.3201898 0.3276844 0.3389852 0.3760512 0.3766312 0.4354341 0.4644216 0.4829461 0.5047006 0.5509374 0.5631084 0.5770380 0.6043189 0.6494853 0.6698582 0.7457832 0.7532546 0.7788064 0.8539349 0.9230804 0.9782398 1.0130625 1.1235023 1.2528320 1.2859692 1.3444563 1.3616388 1.4519986 1.4549518 1.5256517 1.6378354 1.6562452 1.6941642 1.7073688 1.7079335 1.8047544 1.8396381 1.8949002 1.8984196 1.9002179 1.9996081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37445 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249767 -5.7249731 -3.2482644 -3.2482622 -3.2393227 -3.2393176 -3.2139084 -3.2138999 -1.9853108 -1.9853090 -1.9849155 -1.9847506 -1.9824054 -1.9822241 -1.9802447 -1.9802308 -1.9788043 -1.9787931 -1.9787386 -1.9786622 -1.9769536 -1.9768258 -1.9758498 -1.9757179 -1.9746067 -1.9743191 -1.9729263 -1.9727754 -0.2693176 -0.1419193 -0.0443784 -0.0245257 0.2186380 0.3200825 0.3270653 0.3394136 0.3762397 0.3763713 0.4354218 0.4644121 0.4829314 0.5044219 0.5509240 0.5630693 0.5770960 0.6043428 0.6495487 0.6698466 0.7457928 0.7533123 0.7789437 0.8534028 0.9227257 0.9778292 1.0127833 1.1228080 1.2529589 1.2863799 1.3446370 1.3618776 1.4513574 1.4552141 1.5252589 1.6374562 1.6557738 1.6934909 1.7076015 1.7083089 1.8049299 1.8398484 1.8953665 1.8987635 1.8999219 1.9990910 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37500 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249763 -5.7249727 -3.2482695 -3.2482674 -3.2393221 -3.2393171 -3.2139079 -3.2138995 -1.9853081 -1.9853070 -1.9849159 -1.9847521 -1.9824064 -1.9822255 -1.9802403 -1.9802266 -1.9788052 -1.9787944 -1.9787400 -1.9786640 -1.9769531 -1.9768260 -1.9758477 -1.9757164 -1.9746060 -1.9743194 -1.9729256 -1.9727754 -0.2688846 -0.1418262 -0.0440854 -0.0242952 0.2182393 0.3199750 0.3264462 0.3398422 0.3758475 0.3766915 0.4354110 0.4644020 0.4829148 0.5041432 0.5509111 0.5630302 0.5771549 0.6043664 0.6496125 0.6698354 0.7458027 0.7533720 0.7790824 0.8528713 0.9223706 0.9774175 1.0125062 1.1221151 1.2530878 1.2867907 1.3448196 1.3621188 1.4507166 1.4554772 1.5248644 1.6370742 1.6553007 1.6928171 1.7078376 1.7086848 1.8051085 1.8400569 1.8958350 1.8991109 1.8996238 1.9985765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37555 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249759 -5.7249723 -3.2482747 -3.2482726 -3.2393215 -3.2393165 -3.2139074 -3.2138990 -1.9853054 -1.9853050 -1.9849163 -1.9847536 -1.9824073 -1.9822268 -1.9802359 -1.9802224 -1.9788062 -1.9787957 -1.9787413 -1.9786658 -1.9769526 -1.9768263 -1.9758456 -1.9757150 -1.9746053 -1.9743196 -1.9729250 -1.9727754 -0.2684514 -0.1417348 -0.0437926 -0.0240653 0.2178432 0.3198675 0.3258273 0.3402709 0.3754546 0.3770118 0.4354018 0.4643912 0.4828965 0.5038644 0.5508986 0.5629910 0.5772145 0.6043897 0.6496765 0.6698246 0.7458129 0.7534339 0.7792226 0.8523404 0.9220149 0.9770048 1.0122310 1.1214234 1.2532187 1.2872015 1.3450041 1.3623623 1.4500763 1.4557411 1.5244683 1.6366894 1.6548260 1.6921427 1.7080771 1.7090610 1.8052902 1.8402637 1.8963056 1.8993234 1.8994618 1.9980649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37610 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249755 -5.7249719 -3.2482798 -3.2482777 -3.2393209 -3.2393160 -3.2139069 -3.2138986 -1.9853031 -1.9853027 -1.9849167 -1.9847551 -1.9824082 -1.9822281 -1.9802315 -1.9802182 -1.9788072 -1.9787969 -1.9787427 -1.9786676 -1.9769521 -1.9768265 -1.9758435 -1.9757135 -1.9746046 -1.9743199 -1.9729243 -1.9727754 -0.2680179 -0.1416450 -0.0435002 -0.0238358 0.2174497 0.3197598 0.3252085 0.3406999 0.3750612 0.3773321 0.4353941 0.4643799 0.4828763 0.5035855 0.5508865 0.5629517 0.5772749 0.6044127 0.6497408 0.6698141 0.7458233 0.7534978 0.7793642 0.8518101 0.9216589 0.9765909 1.0119578 1.1207331 1.2533515 1.2876123 1.3451903 1.3626080 1.4494364 1.4560058 1.5240706 1.6363021 1.6543497 1.6914680 1.7083198 1.7094377 1.8054751 1.8404686 1.8967782 1.8990210 1.8998160 1.9975561 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37665 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249751 -5.7249715 -3.2482850 -3.2482828 -3.2393204 -3.2393154 -3.2139064 -3.2138981 -1.9853011 -1.9853000 -1.9849171 -1.9847566 -1.9824092 -1.9822294 -1.9802271 -1.9802140 -1.9788081 -1.9787982 -1.9787440 -1.9786694 -1.9769516 -1.9768267 -1.9758414 -1.9757121 -1.9746039 -1.9743201 -1.9729237 -1.9727754 -0.2675842 -0.1415569 -0.0432080 -0.0236069 0.2170589 0.3196520 0.3245899 0.3411291 0.3746673 0.3776525 0.4353879 0.4643680 0.4828544 0.5033067 0.5508749 0.5629123 0.5773361 0.6044354 0.6498053 0.6698040 0.7458340 0.7535637 0.7795072 0.8512804 0.9213024 0.9761760 1.0116866 1.1200441 1.2534863 1.2880231 1.3453783 1.3628561 1.4487970 1.4562713 1.5236714 1.6359122 1.6538720 1.6907928 1.7085657 1.7098148 1.8056630 1.8406716 1.8972529 1.8987164 1.9001737 1.9970502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37720 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249747 -5.7249711 -3.2482901 -3.2482880 -3.2393198 -3.2393149 -3.2139059 -3.2138977 -1.9852992 -1.9852974 -1.9849174 -1.9847580 -1.9824101 -1.9822308 -1.9802228 -1.9802098 -1.9788091 -1.9787995 -1.9787454 -1.9786712 -1.9769511 -1.9768269 -1.9758393 -1.9757106 -1.9746033 -1.9743204 -1.9729230 -1.9727754 -0.2671502 -0.1414705 -0.0429162 -0.0233785 0.2166707 0.3195442 0.3239714 0.3415584 0.3742728 0.3779729 0.4353832 0.4643556 0.4828305 0.5030278 0.5508638 0.5628729 0.5773981 0.6044578 0.6498702 0.6697943 0.7458450 0.7536317 0.7796516 0.8507515 0.9209455 0.9757600 1.0114174 1.1193564 1.2536230 1.2884340 1.3455680 1.3631063 1.4481580 1.4565377 1.5232705 1.6355197 1.6533927 1.6901172 1.7088148 1.7101923 1.8058540 1.8408727 1.8977296 1.8984098 1.9005347 1.9965473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37775 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249742 -5.7249708 -3.2482952 -3.2482931 -3.2393192 -3.2393143 -3.2139055 -3.2138972 -1.9852973 -1.9852947 -1.9849178 -1.9847595 -1.9824110 -1.9822321 -1.9802184 -1.9802056 -1.9788100 -1.9788007 -1.9787467 -1.9786730 -1.9769506 -1.9768272 -1.9758372 -1.9757092 -1.9746026 -1.9743206 -1.9729223 -1.9727754 -0.2667160 -0.1413858 -0.0426247 -0.0231507 0.2162852 0.3194362 0.3233531 0.3419879 0.3738778 0.3782935 0.4353799 0.4643425 0.4828049 0.5027489 0.5508530 0.5628334 0.5774609 0.6044799 0.6499352 0.6697849 0.7458563 0.7537017 0.7797973 0.8502231 0.9205882 0.9753430 1.0111501 1.1186701 1.2537616 1.2888448 1.3457595 1.3633588 1.4475195 1.4568048 1.5228681 1.6351249 1.6529120 1.6894412 1.7090669 1.7105702 1.8060481 1.8410718 1.8981011 1.8982083 1.9008990 1.9960473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37830 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249738 -5.7249704 -3.2483002 -3.2482981 -3.2393187 -3.2393138 -3.2139050 -3.2138968 -1.9852954 -1.9852921 -1.9849181 -1.9847609 -1.9824120 -1.9822334 -1.9802141 -1.9802015 -1.9788109 -1.9788020 -1.9787480 -1.9786748 -1.9769501 -1.9768274 -1.9758351 -1.9757078 -1.9746019 -1.9743209 -1.9729217 -1.9727754 -0.2662815 -0.1413028 -0.0423335 -0.0229234 0.2159025 0.3193282 0.3227349 0.3424176 0.3734824 0.3786140 0.4353780 0.4643287 0.4827774 0.5024701 0.5508427 0.5627938 0.5775245 0.6045018 0.6500006 0.6697759 0.7458678 0.7537738 0.7799444 0.8496955 0.9202306 0.9749250 1.0108849 1.1179851 1.2539022 1.2892556 1.3459527 1.3636135 1.4468814 1.4570727 1.5224642 1.6347277 1.6524300 1.6887650 1.7093221 1.7109485 1.8062452 1.8412690 1.8977905 1.8986890 1.9012666 1.9955503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37885 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249734 -5.7249700 -3.2483053 -3.2483032 -3.2393181 -3.2393133 -3.2139045 -3.2138963 -1.9852935 -1.9852895 -1.9849184 -1.9847623 -1.9824129 -1.9822347 -1.9802098 -1.9801974 -1.9788118 -1.9788032 -1.9787493 -1.9786766 -1.9769496 -1.9768276 -1.9758330 -1.9757063 -1.9746012 -1.9743211 -1.9729210 -1.9727754 -0.2658469 -0.1412215 -0.0420426 -0.0226966 0.2155224 0.3192201 0.3221170 0.3428474 0.3730866 0.3789346 0.4353775 0.4643144 0.4827481 0.5021913 0.5508329 0.5627542 0.5775888 0.6045233 0.6500662 0.6697673 0.7458797 0.7538479 0.7800929 0.8491685 0.9198726 0.9745060 1.0106217 1.1173015 1.2540447 1.2896665 1.3461477 1.3638703 1.4462438 1.4573414 1.5220587 1.6343281 1.6519465 1.6880884 1.7095803 1.7113272 1.8064454 1.8414641 1.8974779 1.8991717 1.9016375 1.9950563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37941 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249730 -5.7249696 -3.2483103 -3.2483082 -3.2393175 -3.2393127 -3.2139040 -3.2138959 -1.9852917 -1.9852870 -1.9849187 -1.9847637 -1.9824138 -1.9822360 -1.9802055 -1.9801933 -1.9788128 -1.9788045 -1.9787506 -1.9786784 -1.9769491 -1.9768279 -1.9758309 -1.9757049 -1.9746005 -1.9743214 -1.9729204 -1.9727754 -0.2654119 -0.1411419 -0.0417521 -0.0224704 0.2151451 0.3191119 0.3214993 0.3432774 0.3726904 0.3792552 0.4353784 0.4642995 0.4827169 0.5019126 0.5508234 0.5627145 0.5776539 0.6045445 0.6501320 0.6697589 0.7458918 0.7539240 0.7802427 0.8486423 0.9195142 0.9740859 1.0103605 1.1166191 1.2541891 1.2900774 1.3463442 1.3641294 1.4456067 1.4576109 1.5216518 1.6339263 1.6514618 1.6874116 1.7098413 1.7117064 1.8066486 1.8416573 1.8971634 1.8996562 1.9020116 1.9945655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37996 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249726 -5.7249692 -3.2483153 -3.2483133 -3.2393170 -3.2393122 -3.2139036 -3.2138955 -1.9852898 -1.9852844 -1.9849190 -1.9847651 -1.9824147 -1.9822373 -1.9802013 -1.9801892 -1.9788137 -1.9788057 -1.9787519 -1.9786801 -1.9769486 -1.9768281 -1.9758289 -1.9757035 -1.9745998 -1.9743216 -1.9729197 -1.9727754 -0.2649768 -0.1410640 -0.0414619 -0.0222448 0.2147705 0.3190036 0.3208818 0.3437075 0.3722939 0.3795759 0.4353806 0.4642839 0.4826838 0.5016339 0.5508144 0.5626747 0.5777198 0.6045654 0.6501981 0.6697509 0.7459042 0.7540021 0.7803938 0.8481167 0.9191555 0.9736649 1.0101013 1.1159382 1.2543354 1.2904883 1.3465425 1.3643905 1.4449700 1.4578813 1.5212434 1.6335224 1.6509757 1.6867346 1.7101052 1.7120859 1.8068549 1.8418483 1.8968470 1.9001427 1.9023889 1.9940778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38051 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249722 -5.7249688 -3.2483203 -3.2483183 -3.2393164 -3.2393117 -3.2139031 -3.2138950 -1.9852880 -1.9852819 -1.9849193 -1.9847665 -1.9824156 -1.9822386 -1.9801970 -1.9801851 -1.9788146 -1.9788069 -1.9787532 -1.9786819 -1.9769481 -1.9768283 -1.9758268 -1.9757021 -1.9745991 -1.9743219 -1.9729190 -1.9727755 -0.2645414 -0.1409879 -0.0411721 -0.0220197 0.2143986 0.3188953 0.3202646 0.3441378 0.3718970 0.3798966 0.4353841 0.4642677 0.4826489 0.5013554 0.5508057 0.5626349 0.5777865 0.6045860 0.6502645 0.6697432 0.7459170 0.7540822 0.7805462 0.8475919 0.9187965 0.9732429 1.0098441 1.1152586 1.2544836 1.2908992 1.3467424 1.3646539 1.4443338 1.4581524 1.5208335 1.6331162 1.6504884 1.6860573 1.7103719 1.7124659 1.8070641 1.8420372 1.8965288 1.9006311 1.9027695 1.9935932 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38106 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249718 -5.7249684 -3.2483253 -3.2483232 -3.2393159 -3.2393111 -3.2139026 -3.2138946 -1.9852862 -1.9852793 -1.9849195 -1.9847678 -1.9824165 -1.9822399 -1.9801928 -1.9801810 -1.9788155 -1.9788081 -1.9787545 -1.9786836 -1.9769476 -1.9768285 -1.9758247 -1.9757007 -1.9745985 -1.9743222 -1.9729184 -1.9727755 -0.2641058 -0.1409135 -0.0408826 -0.0217952 0.2140296 0.3187870 0.3196476 0.3445683 0.3714999 0.3802173 0.4353890 0.4642509 0.4826121 0.5010769 0.5507975 0.5625950 0.5778539 0.6046063 0.6503311 0.6697358 0.7459300 0.7541643 0.7807000 0.8470678 0.9184372 0.9728199 1.0095890 1.1145804 1.2546337 1.2913102 1.3469438 1.3649193 1.4436981 1.4584243 1.5204222 1.6327080 1.6499999 1.6853799 1.7106414 1.7128462 1.8072763 1.8422240 1.8962087 1.9011213 1.9031531 1.9931118 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38161 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249714 -5.7249681 -3.2483303 -3.2483282 -3.2393153 -3.2393106 -3.2139021 -3.2138942 -1.9852845 -1.9852768 -1.9849198 -1.9847692 -1.9824174 -1.9822411 -1.9801886 -1.9801770 -1.9788164 -1.9788093 -1.9787558 -1.9786854 -1.9769471 -1.9768288 -1.9758227 -1.9756993 -1.9745978 -1.9743224 -1.9729177 -1.9727755 -0.2636700 -0.1408409 -0.0405935 -0.0215713 0.2136633 0.3186786 0.3190309 0.3449989 0.3711025 0.3805380 0.4353951 0.4642334 0.4825735 0.5007985 0.5507896 0.5625550 0.5779221 0.6046262 0.6503980 0.6697288 0.7459433 0.7542483 0.7808550 0.8465444 0.9180775 0.9723960 1.0093359 1.1139035 1.2547858 1.2917212 1.3471469 1.3651868 1.4430629 1.4586970 1.5200095 1.6322978 1.6495103 1.6847023 1.7109135 1.7132269 1.8074915 1.8424086 1.8958868 1.9016134 1.9035399 1.9926338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38216 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249710 -5.7249677 -3.2483352 -3.2483332 -3.2393148 -3.2393101 -3.2139017 -3.2138937 -1.9852827 -1.9852744 -1.9849200 -1.9847705 -1.9824183 -1.9822424 -1.9801844 -1.9801730 -1.9788173 -1.9788105 -1.9787571 -1.9786871 -1.9769465 -1.9768290 -1.9758206 -1.9756979 -1.9745971 -1.9743227 -1.9729171 -1.9727755 -0.2632340 -0.1407701 -0.0403048 -0.0213480 0.2132999 0.3184145 0.3185702 0.3454296 0.3707050 0.3808587 0.4354025 0.4642153 0.4825329 0.5005202 0.5507821 0.5625150 0.5779911 0.6046459 0.6504651 0.6697220 0.7459570 0.7543343 0.7810113 0.8460218 0.9177177 0.9719712 1.0090848 1.1132280 1.2549396 1.2921322 1.3473516 1.3654563 1.4424282 1.4589705 1.5195954 1.6318856 1.6490195 1.6840247 1.7111883 1.7136081 1.8077097 1.8425909 1.8955632 1.9021073 1.9039298 1.9921590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3645.612 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38271 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249707 -5.7249673 -3.2483401 -3.2483381 -3.2393142 -3.2393096 -3.2139012 -3.2138933 -1.9852810 -1.9852719 -1.9849202 -1.9847718 -1.9824192 -1.9822437 -1.9801802 -1.9801689 -1.9788182 -1.9788117 -1.9787584 -1.9786889 -1.9769460 -1.9768292 -1.9758186 -1.9756965 -1.9745964 -1.9743229 -1.9729164 -1.9727755 -0.2627977 -0.1407010 -0.0400164 -0.0211252 0.2129392 0.3177983 0.3184617 0.3458605 0.3703072 0.3811795 0.4354111 0.4641966 0.4824905 0.5002420 0.5507750 0.5624749 0.5780609 0.6046652 0.6505325 0.6697155 0.7459709 0.7544223 0.7811689 0.8455000 0.9173575 0.9715455 1.0088358 1.1125539 1.2550954 1.2925432 1.3475578 1.3657280 1.4417939 1.4592448 1.5191799 1.6314715 1.6485276 1.6833469 1.7114657 1.7139896 1.8079308 1.8427710 1.8952378 1.9026030 1.9043227 1.9916875 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38326 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249703 -5.7249669 -3.2483450 -3.2483430 -3.2393137 -3.2393090 -3.2139007 -3.2138929 -1.9852793 -1.9852695 -1.9849204 -1.9847731 -1.9824200 -1.9822450 -1.9801760 -1.9801650 -1.9788191 -1.9788129 -1.9787596 -1.9786906 -1.9769455 -1.9768295 -1.9758165 -1.9756951 -1.9745957 -1.9743232 -1.9729157 -1.9727755 -0.2623613 -0.1406338 -0.0397284 -0.0209031 0.2125814 0.3171825 0.3183532 0.3462915 0.3699093 0.3815002 0.4354210 0.4641772 0.4824462 0.4999640 0.5507683 0.5624347 0.5781313 0.6046842 0.6506001 0.6697093 0.7459852 0.7545122 0.7813278 0.8449789 0.9169971 0.9711188 1.0085888 1.1118812 1.2552531 1.2929543 1.3477656 1.3660016 1.4411602 1.4595199 1.5187630 1.6310555 1.6480347 1.6826691 1.7117456 1.7143716 1.8081548 1.8429488 1.8949107 1.9031004 1.9047187 1.9912194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38381 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249699 -5.7249665 -3.2483499 -3.2483479 -3.2393131 -3.2393085 -3.2139003 -3.2138925 -1.9852776 -1.9852671 -1.9849205 -1.9847744 -1.9824209 -1.9822462 -1.9801719 -1.9801610 -1.9788199 -1.9788141 -1.9787609 -1.9786923 -1.9769450 -1.9768297 -1.9758145 -1.9756938 -1.9745950 -1.9743234 -1.9729151 -1.9727755 -0.2619246 -0.1405683 -0.0394408 -0.0206816 0.2122264 0.3165670 0.3182448 0.3467226 0.3695113 0.3818209 0.4354320 0.4641571 0.4824000 0.4996861 0.5507620 0.5623945 0.5782026 0.6047029 0.6506679 0.6697034 0.7459998 0.7546041 0.7814878 0.8444586 0.9166365 0.9706913 1.0083439 1.1112098 1.2554126 1.2933655 1.3479749 1.3662773 1.4405270 1.4597957 1.5183448 1.6306377 1.6475407 1.6819912 1.7120280 1.7147539 1.8083818 1.8431243 1.8945820 1.9035997 1.9051177 1.9907548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38436 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249695 -5.7249662 -3.2483548 -3.2483528 -3.2393126 -3.2393080 -3.2138998 -3.2138920 -1.9852760 -1.9852647 -1.9849207 -1.9847757 -1.9824218 -1.9822475 -1.9801677 -1.9801570 -1.9788208 -1.9788153 -1.9787622 -1.9786940 -1.9769445 -1.9768299 -1.9758124 -1.9756924 -1.9745944 -1.9743237 -1.9729144 -1.9727755 -0.2614878 -0.1405046 -0.0391535 -0.0204607 0.2118743 0.3159518 0.3181363 0.3471538 0.3691132 0.3821416 0.4354443 0.4641364 0.4823519 0.4994084 0.5507560 0.5623542 0.5782746 0.6047213 0.6507360 0.6696978 0.7460147 0.7546978 0.7816491 0.8439391 0.9162757 0.9702628 1.0081010 1.1105399 1.2555739 1.2937766 1.3481856 1.3665549 1.4398943 1.4600724 1.5179253 1.6302181 1.6470458 1.6813133 1.7123129 1.7151367 1.8086116 1.8432974 1.8942515 1.9041006 1.9055197 1.9902936 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38491 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249691 -5.7249658 -3.2483596 -3.2483576 -3.2393120 -3.2393075 -3.2138994 -3.2138916 -1.9852743 -1.9852623 -1.9849208 -1.9847769 -1.9824226 -1.9822487 -1.9801636 -1.9801531 -1.9788217 -1.9788165 -1.9787634 -1.9786957 -1.9769440 -1.9768301 -1.9758104 -1.9756910 -1.9745937 -1.9743240 -1.9729138 -1.9727755 -0.2610507 -0.1404428 -0.0388667 -0.0202404 0.2115250 0.3153369 0.3180278 0.3475852 0.3687150 0.3824623 0.4354577 0.4641150 0.4823019 0.4991309 0.5507504 0.5623139 0.5783474 0.6047394 0.6508044 0.6696924 0.7460299 0.7547935 0.7818116 0.8434204 0.9159147 0.9698335 1.0078602 1.1098714 1.2557372 1.2941879 1.3483979 1.3668345 1.4392621 1.4603499 1.5175044 1.6297967 1.6465499 1.6806355 1.7126002 1.7155198 1.8088444 1.8434681 1.8939195 1.9046033 1.9059247 1.9898360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38546 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249687 -5.7249654 -3.2483645 -3.2483624 -3.2393115 -3.2393070 -3.2138989 -3.2138912 -1.9852727 -1.9852599 -1.9849209 -1.9847782 -1.9824235 -1.9822500 -1.9801595 -1.9801491 -1.9788225 -1.9788177 -1.9787647 -1.9786974 -1.9769435 -1.9768304 -1.9758084 -1.9756896 -1.9745930 -1.9743242 -1.9729131 -1.9727755 -0.2606135 -0.1403828 -0.0385803 -0.0200207 0.2111787 0.3147224 0.3179193 0.3480167 0.3683168 0.3827830 0.4354722 0.4640929 0.4822500 0.4988535 0.5507451 0.5622735 0.5784209 0.6047571 0.6508730 0.6696873 0.7460455 0.7548911 0.7819753 0.8429025 0.9155535 0.9694034 1.0076215 1.1092042 1.2559022 1.2945991 1.3486115 1.3671161 1.4386304 1.4606281 1.5170823 1.6293737 1.6460531 1.6799577 1.7128898 1.7159033 1.8090800 1.8436364 1.8935859 1.9051077 1.9063326 1.9893819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38601 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249683 -5.7249651 -3.2483693 -3.2483673 -3.2393110 -3.2393065 -3.2138984 -3.2138908 -1.9852711 -1.9852576 -1.9849210 -1.9847794 -1.9824244 -1.9822512 -1.9801554 -1.9801452 -1.9788234 -1.9788188 -1.9787659 -1.9786991 -1.9769430 -1.9768306 -1.9758064 -1.9756883 -1.9745923 -1.9743245 -1.9729125 -1.9727756 -0.2601760 -0.1403246 -0.0382943 -0.0198017 0.2108352 0.3141083 0.3178108 0.3484483 0.3679186 0.3831036 0.4354879 0.4640702 0.4821962 0.4985764 0.5507402 0.5622330 0.5784951 0.6047745 0.6509418 0.6696824 0.7460613 0.7549907 0.7821402 0.8423854 0.9151921 0.9689724 1.0073848 1.1085385 1.2560691 1.2950104 1.3488267 1.3673996 1.4379992 1.4609072 1.5166589 1.6289491 1.6455555 1.6792800 1.7131818 1.7162872 1.8093185 1.8438021 1.8932506 1.9056138 1.9067434 1.9889313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38656 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249679 -5.7249647 -3.2483741 -3.2483721 -3.2393104 -3.2393060 -3.2138980 -3.2138904 -1.9852695 -1.9852553 -1.9849211 -1.9847806 -1.9824252 -1.9822524 -1.9801514 -1.9801413 -1.9788242 -1.9788200 -1.9787672 -1.9787008 -1.9769425 -1.9768308 -1.9758044 -1.9756869 -1.9745916 -1.9743247 -1.9729118 -1.9727756 -0.2597384 -0.1402683 -0.0380087 -0.0195833 0.2104946 0.3134945 0.3177024 0.3488800 0.3675204 0.3834242 0.4355047 0.4640467 0.4821405 0.4982994 0.5507356 0.5621925 0.5785701 0.6047916 0.6510108 0.6696778 0.7460776 0.7550921 0.7823063 0.8418692 0.9148306 0.9685406 1.0071503 1.1078742 1.2562379 1.2954218 1.3490432 1.3676850 1.4373686 1.4611870 1.5162342 1.6285229 1.6450570 1.6786024 1.7134760 1.7166715 1.8095599 1.8439654 1.8929139 1.9061216 1.9071570 1.9884845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38711 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249676 -5.7249643 -3.2483788 -3.2483768 -3.2393099 -3.2393055 -3.2138975 -3.2138900 -1.9852680 -1.9852530 -1.9849212 -1.9847818 -1.9824261 -1.9822537 -1.9801473 -1.9801375 -1.9788251 -1.9788211 -1.9787684 -1.9787025 -1.9769420 -1.9768311 -1.9758024 -1.9756856 -1.9745909 -1.9743250 -1.9729111 -1.9727756 -0.2593006 -0.1402138 -0.0377235 -0.0193656 0.2101570 0.3128811 0.3175939 0.3493117 0.3671223 0.3837447 0.4355226 0.4640226 0.4820829 0.4980227 0.5507314 0.5621519 0.5786458 0.6048084 0.6510801 0.6696734 0.7460941 0.7551953 0.7824735 0.8413538 0.9144690 0.9681079 1.0069178 1.1072113 1.2564085 1.2958332 1.3492611 1.3679723 1.4367385 1.4614676 1.5158083 1.6280951 1.6445577 1.6779249 1.7137725 1.7170561 1.8098041 1.8441260 1.8925756 1.9066310 1.9075735 1.9880413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38767 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249672 -5.7249640 -3.2483836 -3.2483816 -3.2393094 -3.2393050 -3.2138971 -3.2138896 -1.9852664 -1.9852507 -1.9849213 -1.9847830 -1.9824269 -1.9822549 -1.9801433 -1.9801336 -1.9788259 -1.9788223 -1.9787696 -1.9787042 -1.9769415 -1.9768313 -1.9758004 -1.9756843 -1.9745903 -1.9743253 -1.9729105 -1.9727756 -0.2588626 -0.1401612 -0.0374387 -0.0191485 0.2098223 0.3122682 0.3174856 0.3497436 0.3667243 0.3840653 0.4355416 0.4639978 0.4820234 0.4977462 0.5507275 0.5621113 0.5787222 0.6048248 0.6511497 0.6696693 0.7461110 0.7553005 0.7826419 0.8408392 0.9141073 0.9676745 1.0066874 1.1065498 1.2565809 1.2962447 1.3494804 1.3682615 1.4361089 1.4617490 1.5153812 1.6276658 1.6440576 1.6772476 1.7140712 1.7174412 1.8100511 1.8442841 1.8922358 1.9071420 1.9079929 1.9876019 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38822 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249668 -5.7249636 -3.2483883 -3.2483863 -3.2393088 -3.2393045 -3.2138966 -3.2138891 -1.9852649 -1.9852484 -1.9849213 -1.9847841 -1.9824277 -1.9822561 -1.9801393 -1.9801297 -1.9788267 -1.9788234 -1.9787708 -1.9787059 -1.9769410 -1.9768315 -1.9757984 -1.9756829 -1.9745896 -1.9743255 -1.9729098 -1.9727756 -0.2584244 -0.1401105 -0.0371544 -0.0189321 0.2094906 0.3116556 0.3173772 0.3501756 0.3663263 0.3843857 0.4355616 0.4639724 0.4819620 0.4974699 0.5507240 0.5620706 0.5787994 0.6048409 0.6512194 0.6696654 0.7461283 0.7554075 0.7828114 0.8403255 0.9137454 0.9672403 1.0064591 1.1058898 1.2567551 1.2966562 1.3497010 1.3685525 1.4354799 1.4620312 1.5149530 1.6272351 1.6435568 1.6765704 1.7143721 1.7178266 1.8103009 1.8444396 1.8918945 1.9076547 1.9084150 1.9871662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38877 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249664 -5.7249632 -3.2483930 -3.2483911 -3.2393083 -3.2393040 -3.2138962 -3.2138887 -1.9852634 -1.9852462 -1.9849213 -1.9847853 -1.9824286 -1.9822573 -1.9801353 -1.9801259 -1.9788276 -1.9788245 -1.9787720 -1.9787075 -1.9769405 -1.9768318 -1.9757964 -1.9756816 -1.9745889 -1.9743258 -1.9729092 -1.9727756 -0.2579860 -0.1400617 -0.0368705 -0.0187163 0.2091618 0.3110435 0.3172689 0.3506077 0.3659285 0.3847061 0.4355827 0.4639462 0.4818986 0.4971939 0.5507208 0.5620299 0.5788772 0.6048566 0.6512894 0.6696617 0.7461459 0.7555163 0.7829820 0.8398127 0.9133835 0.9668053 1.0062329 1.1052311 1.2569312 1.2970678 1.3499229 1.3688454 1.4348514 1.4623142 1.5145235 1.6268029 1.6430554 1.6758935 1.7146750 1.7182124 1.8105536 1.8445923 1.8915518 1.9081690 1.9088400 1.9867343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38932 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249660 -5.7249629 -3.2483977 -3.2483958 -3.2393078 -3.2393035 -3.2138957 -3.2138883 -1.9852620 -1.9852440 -1.9849213 -1.9847864 -1.9824294 -1.9822585 -1.9801313 -1.9801221 -1.9788284 -1.9788256 -1.9787733 -1.9787092 -1.9769400 -1.9768320 -1.9757944 -1.9756803 -1.9745882 -1.9743261 -1.9729085 -1.9727756 -0.2575475 -0.1400148 -0.0365871 -0.0185013 0.2088360 0.3104318 0.3171607 0.3510399 0.3655309 0.3850264 0.4356048 0.4639193 0.4818334 0.4969182 0.5507179 0.5619891 0.5789558 0.6048720 0.6513596 0.6696582 0.7461638 0.7556271 0.7831537 0.8393008 0.9130215 0.9663695 1.0060088 1.1045740 1.2571090 1.2974795 1.3501461 1.3691400 1.4342234 1.4625980 1.5140929 1.6263693 1.6425533 1.6752168 1.7149801 1.7185986 1.8108090 1.8447424 1.8912077 1.9086848 1.9092677 1.9863064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38987 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249657 -5.7249625 -3.2484024 -3.2484004 -3.2393072 -3.2393030 -3.2138953 -3.2138879 -1.9852605 -1.9852418 -1.9849213 -1.9847875 -1.9824302 -1.9822598 -1.9801274 -1.9801183 -1.9788292 -1.9788268 -1.9787745 -1.9787108 -1.9769395 -1.9768322 -1.9757924 -1.9756789 -1.9745875 -1.9743263 -1.9729079 -1.9727756 -0.2571088 -0.1399697 -0.0363041 -0.0182869 0.2085132 0.3098205 0.3170525 0.3514721 0.3651334 0.3853467 0.4356280 0.4638917 0.4817662 0.4966427 0.5507153 0.5619483 0.5790351 0.6048871 0.6514301 0.6696550 0.7461821 0.7557396 0.7833265 0.8387898 0.9126595 0.9659331 1.0057869 1.1039183 1.2572887 1.2978912 1.3503706 1.3694365 1.4335961 1.4628825 1.5136611 1.6259344 1.6420505 1.6745403 1.7152872 1.7189851 1.8110671 1.8448897 1.8908621 1.9092022 1.9096981 1.9858823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39042 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249653 -5.7249622 -3.2484070 -3.2484051 -3.2393067 -3.2393025 -3.2138948 -3.2138875 -1.9852591 -1.9852396 -1.9849213 -1.9847886 -1.9824310 -1.9822610 -1.9801234 -1.9801145 -1.9788300 -1.9788279 -1.9787757 -1.9787125 -1.9769390 -1.9768325 -1.9757904 -1.9756776 -1.9745868 -1.9743266 -1.9729072 -1.9727757 -0.2566700 -0.1399266 -0.0360216 -0.0180732 0.2081934 0.3092097 0.3169445 0.3519044 0.3647361 0.3856669 0.4356521 0.4638634 0.4816971 0.4963675 0.5507131 0.5619075 0.5791151 0.6049018 0.6515007 0.6696519 0.7462008 0.7558540 0.7835004 0.8382797 0.9122975 0.9654958 1.0055670 1.1032640 1.2574701 1.2983030 1.3505964 1.3697347 1.4329692 1.4631679 1.5132283 1.6254982 1.6415472 1.6738641 1.7155963 1.7193721 1.8113281 1.8450342 1.8905152 1.9097212 1.9101312 1.9854622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39097 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249649 -5.7249618 -3.2484117 -3.2484097 -3.2393062 -3.2393020 -3.2138944 -3.2138871 -1.9852577 -1.9852375 -1.9849213 -1.9847897 -1.9824318 -1.9822621 -1.9801195 -1.9801108 -1.9788308 -1.9788290 -1.9787769 -1.9787141 -1.9769385 -1.9768327 -1.9757885 -1.9756763 -1.9745861 -1.9743269 -1.9729066 -1.9727757 -0.2562310 -0.1398854 -0.0357395 -0.0178601 0.2078766 0.3085994 0.3168365 0.3523368 0.3643391 0.3859870 0.4356772 0.4638344 0.4816261 0.4960925 0.5507111 0.5618665 0.5791958 0.6049162 0.6515716 0.6696491 0.7462198 0.7559701 0.7836753 0.8377704 0.9119354 0.9650579 1.0053493 1.1026112 1.2576533 1.2987148 1.3508234 1.3700346 1.4323429 1.4634540 1.5127943 1.6250607 1.6410434 1.6731883 1.7159074 1.7197594 1.8115918 1.8451758 1.8901669 1.9102417 1.9105670 1.9850460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39152 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249646 -5.7249615 -3.2484163 -3.2484144 -3.2393057 -3.2393015 -3.2138940 -3.2138867 -1.9852563 -1.9852354 -1.9849212 -1.9847908 -1.9824326 -1.9822633 -1.9801156 -1.9801070 -1.9788316 -1.9788301 -1.9787780 -1.9787157 -1.9769380 -1.9768329 -1.9757865 -1.9756750 -1.9745855 -1.9743271 -1.9729059 -1.9727757 -0.2557918 -0.1398462 -0.0354580 -0.0176478 0.2075628 0.3079896 0.3167285 0.3527693 0.3639424 0.3863071 0.4357033 0.4638047 0.4815531 0.4958179 0.5507095 0.5618256 0.5792772 0.6049303 0.6516427 0.6696464 0.7462392 0.7560881 0.7838513 0.8372622 0.9115734 0.9646192 1.0051337 1.1019598 1.2578384 1.2991268 1.3510516 1.3703363 1.4317172 1.4637409 1.5123593 1.6246219 1.6405390 1.6725127 1.7162205 1.7201470 1.8118582 1.8453146 1.8898172 1.9107637 1.9110054 1.9846340 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39207 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249642 -5.7249611 -3.2484209 -3.2484190 -3.2393052 -3.2393010 -3.2138935 -3.2138863 -1.9852549 -1.9852333 -1.9849211 -1.9847918 -1.9824334 -1.9822645 -1.9801117 -1.9801033 -1.9788324 -1.9788312 -1.9787792 -1.9787174 -1.9769374 -1.9768332 -1.9757845 -1.9756737 -1.9745848 -1.9743274 -1.9729053 -1.9727757 -0.2553525 -0.1398089 -0.0351769 -0.0174362 0.2072521 0.3073802 0.3166207 0.3532019 0.3635459 0.3866270 0.4357304 0.4637742 0.4814783 0.4955436 0.5507081 0.5617846 0.5793593 0.6049440 0.6517141 0.6696439 0.7462590 0.7562079 0.7840283 0.8367548 0.9112113 0.9641798 1.0049203 1.1013099 1.2580252 1.2995388 1.3512810 1.3706397 1.4310920 1.4640286 1.5119232 1.6241820 1.6400342 1.6718375 1.7165355 1.7205351 1.8121273 1.8454505 1.8894663 1.9112872 1.9114465 1.9842260 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39262 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249638 -5.7249608 -3.2484255 -3.2484235 -3.2393047 -3.2393005 -3.2138931 -3.2138859 -1.9852536 -1.9852312 -1.9849210 -1.9847928 -1.9824342 -1.9822657 -1.9801078 -1.9800996 -1.9788331 -1.9788323 -1.9787804 -1.9787190 -1.9769369 -1.9768334 -1.9757826 -1.9756724 -1.9745841 -1.9743277 -1.9729046 -1.9727757 -0.2549130 -0.1397735 -0.0348962 -0.0172254 0.2069444 0.3067714 0.3165130 0.3536345 0.3631497 0.3869469 0.4357584 0.4637430 0.4814015 0.4952696 0.5507071 0.5617435 0.5794421 0.6049573 0.6517856 0.6696416 0.7462791 0.7563295 0.7842063 0.8362484 0.9108494 0.9637398 1.0047090 1.1006615 1.2582137 1.2999508 1.3515115 1.3709447 1.4304675 1.4643171 1.5114860 1.6237408 1.6395289 1.6711627 1.7168523 1.7209235 1.8123991 1.8455834 1.8891140 1.9118122 1.9118902 1.9838221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39317 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249635 -5.7249604 -3.2484300 -3.2484281 -3.2393041 -3.2393000 -3.2138926 -3.2138855 -1.9852523 -1.9852291 -1.9849209 -1.9847939 -1.9824350 -1.9822669 -1.9801040 -1.9800959 -1.9788339 -1.9788333 -1.9787816 -1.9787206 -1.9769364 -1.9768336 -1.9757806 -1.9756712 -1.9745834 -1.9743279 -1.9729039 -1.9727757 -0.2544734 -0.1397401 -0.0346161 -0.0170152 0.2066397 0.3061631 0.3164054 0.3540671 0.3627539 0.3872666 0.4357874 0.4637111 0.4813228 0.4949959 0.5507064 0.5617024 0.5795255 0.6049703 0.6518574 0.6696395 0.7462996 0.7564528 0.7843853 0.8357429 0.9104874 0.9632991 1.0044998 1.1000146 1.2584041 1.3003630 1.3517432 1.3712514 1.4298434 1.4646063 1.5110479 1.6232986 1.6390232 1.6704883 1.7171710 1.7213122 1.8126736 1.8457133 1.8887605 1.9123364 1.9123387 1.9834225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39372 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249631 -5.7249601 -3.2484346 -3.2484327 -3.2393055 -3.2392995 -3.2138922 -3.2138852 -1.9852510 -1.9852471 -1.9849208 -1.9848067 -1.9824358 -1.9822743 -1.9801018 -1.9800922 -1.9788389 -1.9788344 -1.9787827 -1.9787228 -1.9769536 -1.9768339 -1.9757826 -1.9756699 -1.9745827 -1.9743943 -1.9729039 -1.9727758 -0.2540337 -0.1397086 -0.0343365 -0.0168061 0.2063373 0.3055553 0.3162980 0.3544996 0.3623584 0.3875858 0.4358171 0.4636784 0.4812421 0.4947226 0.5507060 0.5616608 0.5796096 0.6049765 0.6519206 0.6696375 0.7463181 0.7565779 0.7845636 0.8352384 0.9101252 0.9628577 1.0042928 1.0993691 1.2585962 1.3007752 1.3519760 1.3715581 1.4292197 1.4648964 1.5106087 1.6228534 1.6385170 1.6698143 1.7174893 1.7217013 1.8129508 1.8458402 1.8884028 1.9127810 1.9128666 1.9830270 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39427 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249627 -5.7249597 -3.2484391 -3.2484372 -3.2393049 -3.2392991 -3.2138918 -3.2138848 -1.9852497 -1.9852450 -1.9849207 -1.9848078 -1.9824366 -1.9822754 -1.9800980 -1.9800886 -1.9788397 -1.9788355 -1.9787839 -1.9787244 -1.9769531 -1.9768341 -1.9757807 -1.9756686 -1.9745820 -1.9743946 -1.9729032 -1.9727758 -0.2535938 -0.1396792 -0.0340573 -0.0165974 0.2060388 0.3049480 0.3161906 0.3549324 0.3619633 0.3879053 0.4358479 0.4636450 0.4811596 0.4944496 0.5507058 0.5616197 0.5796944 0.6049888 0.6519928 0.6696357 0.7463394 0.7567048 0.7847445 0.8347349 0.9097635 0.9624157 1.0040879 1.0987251 1.2587901 1.3011875 1.3522099 1.3718681 1.4285969 1.4651872 1.5101686 1.6224089 1.6380107 1.6691407 1.7178117 1.7220908 1.8132307 1.8459640 1.8880467 1.9132324 1.9133960 1.9826358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39482 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249624 -5.7249594 -3.2484436 -3.2484417 -3.2393044 -3.2392986 -3.2138914 -3.2138844 -1.9852484 -1.9852430 -1.9849205 -1.9848088 -1.9824374 -1.9822765 -1.9800942 -1.9800850 -1.9788404 -1.9788365 -1.9787850 -1.9787260 -1.9769526 -1.9768343 -1.9757787 -1.9756673 -1.9745814 -1.9743950 -1.9729026 -1.9727758 -0.2531538 -0.1396517 -0.0337787 -0.0163895 0.2057435 0.3043413 0.3160834 0.3553652 0.3615685 0.3882248 0.4358796 0.4636109 0.4810751 0.4941769 0.5507060 0.5615784 0.5797798 0.6050007 0.6520652 0.6696340 0.7463611 0.7568334 0.7849264 0.8342323 0.9094019 0.9619731 1.0038852 1.0980827 1.2589857 1.3015999 1.3524449 1.3721796 1.4279746 1.4654788 1.5097275 1.6219634 1.6375040 1.6684676 1.7181358 1.7224806 1.8135132 1.8460847 1.8876895 1.9136862 1.9139268 1.9822490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39537 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249620 -5.7249591 -3.2484480 -3.2484462 -3.2393039 -3.2392981 -3.2138909 -3.2138840 -1.9852472 -1.9852409 -1.9849203 -1.9848099 -1.9824381 -1.9822777 -1.9800904 -1.9800813 -1.9788411 -1.9788376 -1.9787862 -1.9787276 -1.9769521 -1.9768346 -1.9757768 -1.9756661 -1.9745807 -1.9743953 -1.9729019 -1.9727758 -0.2527136 -0.1396262 -0.0335006 -0.0161823 0.2054512 0.3037351 0.3159764 0.3557980 0.3611743 0.3885441 0.4359122 0.4635760 0.4809887 0.4939047 0.5507064 0.5615372 0.5798659 0.6050123 0.6521378 0.6696325 0.7463832 0.7569638 0.7851092 0.8337308 0.9090404 0.9615298 1.0036847 1.0974417 1.2591830 1.3020124 1.3526809 1.3724928 1.4273529 1.4657711 1.5092855 1.6215169 1.6369970 1.6677950 1.7184616 1.7228708 1.8137983 1.8462022 1.8873310 1.9141426 1.9144591 1.9818665 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39593 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249617 -5.7249587 -3.2484525 -3.2484507 -3.2393034 -3.2392976 -3.2138905 -3.2138836 -1.9852460 -1.9852389 -1.9849202 -1.9848110 -1.9824389 -1.9822788 -1.9800867 -1.9800777 -1.9788419 -1.9788386 -1.9787873 -1.9787291 -1.9769516 -1.9768348 -1.9757749 -1.9756648 -1.9745800 -1.9743956 -1.9729013 -1.9727758 -0.2522734 -0.1396027 -0.0332230 -0.0159758 0.2051620 0.3031295 0.3158695 0.3562309 0.3607804 0.3888633 0.4359457 0.4635404 0.4809004 0.4936327 0.5507071 0.5614959 0.5799527 0.6050235 0.6522106 0.6696311 0.7464056 0.7570959 0.7852929 0.8332302 0.9086791 0.9610860 1.0034863 1.0968022 1.2593821 1.3024250 1.3529180 1.3728075 1.4267318 1.4660643 1.5088426 1.6210694 1.6364899 1.6671229 1.7187892 1.7232613 1.8140861 1.8463166 1.8869713 1.9146014 1.9149927 1.9814884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39648 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249613 -5.7249584 -3.2484569 -3.2484551 -3.2393029 -3.2392972 -3.2138901 -3.2138833 -1.9852448 -1.9852369 -1.9849200 -1.9848120 -1.9824397 -1.9822799 -1.9800829 -1.9800741 -1.9788426 -1.9788397 -1.9787885 -1.9787307 -1.9769511 -1.9768351 -1.9757730 -1.9756636 -1.9745793 -1.9743960 -1.9729006 -1.9727759 -0.2518330 -0.1395812 -0.0329460 -0.0157701 0.2048760 0.3025245 0.3157627 0.3566639 0.3603870 0.3891823 0.4359800 0.4635040 0.4808101 0.4933612 0.5507081 0.5614546 0.5800400 0.6050343 0.6522836 0.6696299 0.7464285 0.7572297 0.7854775 0.8327307 0.9083180 0.9606415 1.0032901 1.0961642 1.2595830 1.3028376 1.3531560 1.3731237 1.4261113 1.4663582 1.5083987 1.6206209 1.6359825 1.6664514 1.7191184 1.7236522 1.8143765 1.8464277 1.8866105 1.9150626 1.9155278 1.9811147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39703 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249611 -5.7249580 -3.2484621 -3.2484596 -3.2393025 -3.2392974 -3.2138900 -3.2138835 -1.9852630 -1.9852354 -1.9849411 -1.9848437 -1.9824428 -1.9822824 -1.9800809 -1.9800706 -1.9788507 -1.9788489 -1.9787939 -1.9787593 -1.9769508 -1.9768355 -1.9758055 -1.9756741 -1.9745788 -1.9743966 -1.9729468 -1.9727778 -0.2513925 -0.1395619 -0.0326695 -0.0155652 0.2045931 0.3019201 0.3156539 0.3570966 0.3599938 0.3895003 0.4360152 0.4634663 0.4807178 0.4930900 0.5507094 0.5614080 0.5801263 0.6050441 0.6523568 0.6696287 0.7464469 0.7573590 0.7856623 0.8322315 0.9079545 0.9601962 1.0030961 1.0955261 1.2597854 1.3032503 1.3533942 1.3734407 1.4254914 1.4666529 1.5079534 1.6201713 1.6354722 1.6657794 1.7194491 1.7240394 1.8146687 1.8465354 1.8862446 1.9155253 1.9160591 1.9807453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39758 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249607 -5.7249577 -3.2484665 -3.2484640 -3.2393020 -3.2392970 -3.2138896 -3.2138831 -1.9852620 -1.9852334 -1.9849406 -1.9848447 -1.9824436 -1.9822835 -1.9800772 -1.9800670 -1.9788518 -1.9788496 -1.9787950 -1.9787609 -1.9769503 -1.9768358 -1.9758036 -1.9756729 -1.9745781 -1.9743969 -1.9729462 -1.9727778 -0.2509519 -0.1395445 -0.0323936 -0.0153611 0.2043133 0.3013163 0.3155475 0.3575296 0.3596014 0.3898191 0.4360513 0.4634283 0.4806237 0.4928192 0.5507109 0.5613666 0.5802150 0.6050542 0.6524302 0.6696277 0.7464705 0.7574962 0.7858486 0.8317340 0.9075937 0.9597506 1.0029043 1.0948911 1.2599897 1.3036632 1.3536342 1.3737599 1.4248721 1.4669484 1.5075079 1.6197210 1.6349646 1.6651090 1.7197816 1.7244310 1.8149643 1.8466399 1.8858815 1.9159913 1.9165969 1.9803806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39813 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249604 -5.7249574 -3.2484708 -3.2484684 -3.2393015 -3.2392965 -3.2138892 -3.2138827 -1.9852611 -1.9852314 -1.9849402 -1.9848457 -1.9824443 -1.9822846 -1.9800735 -1.9800635 -1.9788528 -1.9788503 -1.9787961 -1.9787625 -1.9769498 -1.9768360 -1.9758018 -1.9756717 -1.9745774 -1.9743972 -1.9729457 -1.9727778 -0.2505111 -0.1395290 -0.0321182 -0.0151577 0.2040367 0.3007131 0.3154414 0.3579626 0.3592095 0.3901377 0.4360882 0.4633896 0.4805277 0.4925489 0.5507127 0.5613251 0.5803042 0.6050639 0.6525038 0.6696268 0.7464946 0.7576351 0.7860358 0.8312376 0.9072333 0.9593045 1.0027147 1.0942577 1.2601957 1.3040761 1.3538751 1.3740806 1.4242534 1.4672447 1.5070614 1.6192698 1.6344568 1.6644392 1.7201158 1.7248229 1.8152624 1.8467411 1.8855173 1.9164598 1.9171360 1.9800206 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39868 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249600 -5.7249570 -3.2484752 -3.2484727 -3.2393010 -3.2392960 -3.2138887 -3.2138823 -1.9852602 -1.9852295 -1.9849397 -1.9848467 -1.9824451 -1.9822857 -1.9800698 -1.9800600 -1.9788538 -1.9788510 -1.9787972 -1.9787641 -1.9769493 -1.9768362 -1.9758000 -1.9756705 -1.9745767 -1.9743976 -1.9729452 -1.9727779 -0.2500703 -0.1395157 -0.0318433 -0.0149552 0.2037633 0.3001105 0.3153354 0.3583956 0.3588182 0.3904562 0.4361259 0.4633502 0.4804298 0.4922789 0.5507148 0.5612837 0.5803941 0.6050733 0.6525776 0.6696261 0.7465191 0.7577757 0.7862238 0.8307421 0.9068730 0.9588578 1.0025272 1.0936258 1.2604034 1.3044892 1.3541169 1.3744027 1.4236353 1.4675417 1.5066142 1.6188178 1.6339490 1.6637700 1.7204515 1.7252151 1.8155631 1.8468388 1.8851520 1.9169306 1.9176765 1.9796652 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39923 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249597 -5.7249567 -3.2484795 -3.2484771 -3.2393005 -3.2392956 -3.2138883 -3.2138820 -1.9852593 -1.9852276 -1.9849393 -1.9848477 -1.9824458 -1.9822868 -1.9800662 -1.9800565 -1.9788548 -1.9788517 -1.9787984 -1.9787656 -1.9769488 -1.9768365 -1.9757982 -1.9756693 -1.9745761 -1.9743979 -1.9729446 -1.9727779 -0.2496294 -0.1395043 -0.0315690 -0.0147534 0.2034931 0.2995085 0.3152296 0.3584275 0.3588287 0.3907745 0.4361644 0.4633099 0.4803300 0.4920094 0.5507171 0.5612422 0.5804846 0.6050824 0.6526516 0.6696254 0.7465441 0.7579180 0.7864127 0.8302478 0.9065131 0.9584106 1.0023420 1.0929955 1.2606129 1.3049023 1.3543596 1.3747262 1.4230179 1.4678395 1.5061662 1.6183649 1.6334412 1.6631014 1.7207887 1.7256077 1.8158663 1.8469331 1.8847856 1.9174037 1.9182183 1.9793144 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39978 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249593 -5.7249564 -3.2484838 -3.2484814 -3.2393001 -3.2392951 -3.2138879 -3.2138816 -1.9852584 -1.9852257 -1.9849388 -1.9848487 -1.9824465 -1.9822879 -1.9800626 -1.9800530 -1.9788558 -1.9788524 -1.9787995 -1.9787672 -1.9769483 -1.9768367 -1.9757964 -1.9756681 -1.9745754 -1.9743983 -1.9729441 -1.9727779 -0.2491884 -0.1394951 -0.0312953 -0.0145525 0.2032260 0.2989072 0.3151240 0.3580373 0.3592617 0.3910927 0.4362038 0.4632689 0.4802282 0.4917403 0.5507197 0.5612007 0.5805756 0.6050910 0.6527258 0.6696248 0.7465694 0.7580619 0.7866023 0.8297545 0.9061535 0.9579628 1.0021590 1.0923666 1.2608240 1.3053155 1.3546031 1.3750511 1.4224010 1.4681381 1.5057173 1.6179112 1.6329334 1.6624336 1.7211275 1.7260006 1.8161721 1.8470240 1.8844181 1.9178792 1.9187614 1.9789684 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40033 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249590 -5.7249560 -3.2484881 -3.2484857 -3.2392996 -3.2392947 -3.2138875 -3.2138812 -1.9852575 -1.9852238 -1.9849383 -1.9848497 -1.9824472 -1.9822889 -1.9800589 -1.9800496 -1.9788568 -1.9788530 -1.9788005 -1.9787687 -1.9769478 -1.9768369 -1.9757946 -1.9756670 -1.9745747 -1.9743986 -1.9729436 -1.9727779 -0.2487472 -0.1394879 -0.0310221 -0.0143523 0.2029621 0.2983066 0.3150187 0.3576478 0.3596948 0.3914107 0.4362439 0.4632271 0.4801246 0.4914716 0.5507226 0.5611591 0.5806673 0.6050993 0.6528002 0.6696244 0.7465952 0.7582075 0.7867927 0.8292622 0.9057941 0.9575146 1.0019782 1.0917394 1.2610368 1.3057288 1.3548474 1.3753774 1.4217848 1.4684374 1.5052678 1.6174568 1.6324256 1.6617664 1.7214678 1.7263939 1.8164804 1.8471113 1.8840496 1.9183569 1.9193058 1.9786271 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40088 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249586 -5.7249557 -3.2484924 -3.2484900 -3.2392991 -3.2392942 -3.2138871 -3.2138808 -1.9852567 -1.9852219 -1.9849378 -1.9848506 -1.9824479 -1.9822900 -1.9800554 -1.9800461 -1.9788578 -1.9788537 -1.9788016 -1.9787702 -1.9769474 -1.9768372 -1.9757928 -1.9756658 -1.9745740 -1.9743989 -1.9729431 -1.9727780 -0.2483060 -0.1394827 -0.0307496 -0.0141530 0.2027015 0.2977066 0.3149136 0.3572589 0.3601279 0.3917286 0.4362849 0.4631845 0.4800190 0.4912034 0.5507257 0.5611175 0.5807596 0.6051072 0.6528748 0.6696240 0.7466215 0.7583547 0.7869838 0.8287711 0.9054352 0.9570659 1.0017996 1.0911136 1.2612514 1.3061422 1.3550926 1.3757051 1.4211692 1.4687376 1.5048174 1.6170016 1.6319179 1.6610999 1.7218096 1.7267874 1.8167912 1.8471951 1.8836800 1.9188369 1.9198515 1.9782906 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40143 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249583 -5.7249554 -3.2484967 -3.2484942 -3.2392986 -3.2392938 -3.2138867 -3.2138805 -1.9852559 -1.9852201 -1.9849372 -1.9848515 -1.9824487 -1.9822911 -1.9800518 -1.9800427 -1.9788588 -1.9788544 -1.9788027 -1.9787718 -1.9769469 -1.9768374 -1.9757910 -1.9756646 -1.9745733 -1.9743993 -1.9729425 -1.9727780 -0.2478648 -0.1394796 -0.0304776 -0.0139545 0.2024440 0.2971073 0.3148087 0.3568706 0.3605609 0.3920462 0.4363266 0.4631411 0.4799116 0.4909356 0.5507290 0.5610759 0.5808524 0.6051148 0.6529495 0.6696237 0.7466482 0.7585036 0.7871757 0.8282810 0.9050766 0.9566167 1.0016232 1.0904895 1.2614676 1.3065558 1.3553385 1.3760341 1.4205543 1.4690385 1.5043664 1.6165457 1.6314103 1.6604342 1.7221529 1.7271813 1.8171045 1.8472753 1.8833095 1.9193192 1.9203985 1.9779590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40198 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249579 -5.7249551 -3.2485009 -3.2484985 -3.2392982 -3.2392933 -3.2138863 -3.2138801 -1.9852551 -1.9852183 -1.9849367 -1.9848524 -1.9824494 -1.9822921 -1.9800482 -1.9800393 -1.9788597 -1.9788550 -1.9788038 -1.9787733 -1.9769464 -1.9768377 -1.9757892 -1.9756634 -1.9745726 -1.9743996 -1.9729420 -1.9727780 -0.2474234 -0.1394787 -0.0302062 -0.0137569 0.2021898 0.2965087 0.3147041 0.3564830 0.3609940 0.3923637 0.4363691 0.4630969 0.4798022 0.4906682 0.5507327 0.5610343 0.5809458 0.6051219 0.6530244 0.6696235 0.7466753 0.7586541 0.7873682 0.8277920 0.9047184 0.9561671 1.0014490 1.0898668 1.2616855 1.3069694 1.3555852 1.3763644 1.4199399 1.4693402 1.5039147 1.6160890 1.6309029 1.6597692 1.7224975 1.7275756 1.8174202 1.8473519 1.8829379 1.9198037 1.9209468 1.9776322 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40253 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249577 -5.7249547 -3.2485063 -3.2485027 -3.2392979 -3.2392930 -3.2138859 -3.2138813 -1.9852574 -1.9852179 -1.9849638 -1.9848778 -1.9824523 -1.9822933 -1.9800457 -1.9800365 -1.9788772 -1.9788605 -1.9788105 -1.9787753 -1.9769664 -1.9768416 -1.9757920 -1.9756624 -1.9745733 -1.9744000 -1.9729428 -1.9728264 -0.2469820 -0.1394799 -0.0299357 -0.0135602 0.2019389 0.2959104 0.3145993 0.3560936 0.3614256 0.3926799 0.4364094 0.4630517 0.4796907 0.4904009 0.5507364 0.5609873 0.5810357 0.6051287 0.6530989 0.6696226 0.7466971 0.7588039 0.7875582 0.8273036 0.9043598 0.9557169 1.0012770 1.0892444 1.2619030 1.3073803 1.3558318 1.3766955 1.4193263 1.4696425 1.5034622 1.6156315 1.6303956 1.6591049 1.7228436 1.7279694 1.8177361 1.8474239 1.8825569 1.9202884 1.9214960 1.9773094 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40308 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249574 -5.7249544 -3.2485105 -3.2485069 -3.2392974 -3.2392926 -3.2138855 -3.2138809 -1.9852567 -1.9852162 -1.9849631 -1.9848786 -1.9824530 -1.9822943 -1.9800422 -1.9800332 -1.9788782 -1.9788612 -1.9788115 -1.9787768 -1.9769659 -1.9768418 -1.9757903 -1.9756612 -1.9745726 -1.9744003 -1.9729423 -1.9728266 -0.2465405 -0.1394831 -0.0296656 -0.0133642 0.2016911 0.2953132 0.3144952 0.3557074 0.3618586 0.3929970 0.4364534 0.4630059 0.4795775 0.4901345 0.5507405 0.5609456 0.5811302 0.6051351 0.6531741 0.6696226 0.7467251 0.7589576 0.7877521 0.8268169 0.9040024 0.9552664 1.0011074 1.0886249 1.2621242 1.3077941 1.3560799 1.3770283 1.4187132 1.4699458 1.5030091 1.6151735 1.6298886 1.6584415 1.7231911 1.7283643 1.8180567 1.8474931 1.8821833 1.9207773 1.9220468 1.9769925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40363 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249570 -5.7249541 -3.2485147 -3.2485111 -3.2392970 -3.2392921 -3.2138851 -3.2138806 -1.9852561 -1.9852145 -1.9849625 -1.9848794 -1.9824537 -1.9822954 -1.9800387 -1.9800298 -1.9788791 -1.9788618 -1.9788126 -1.9787783 -1.9769655 -1.9768421 -1.9757885 -1.9756601 -1.9745719 -1.9744007 -1.9729418 -1.9728267 -0.2460989 -0.1394884 -0.0293960 -0.0131691 0.2014467 0.2947167 0.3143914 0.3553220 0.3622917 0.3933140 0.4364982 0.4629593 0.4794624 0.4898686 0.5507448 0.5609038 0.5812253 0.6051411 0.6532496 0.6696225 0.7467536 0.7591129 0.7879467 0.8263313 0.9036455 0.9548154 1.0009399 1.0880070 1.2623471 1.3082081 1.3563287 1.3773624 1.4181008 1.4702497 1.5025554 1.6147148 1.6293818 1.6577789 1.7235400 1.7287595 1.8183799 1.8475585 1.8818088 1.9212683 1.9225988 1.9766806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40419 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249567 -5.7249538 -3.2485188 -3.2485152 -3.2392965 -3.2392917 -3.2138847 -3.2138802 -1.9852554 -1.9852128 -1.9849618 -1.9848802 -1.9824543 -1.9822964 -1.9800352 -1.9800265 -1.9788801 -1.9788625 -1.9788137 -1.9787798 -1.9769650 -1.9768423 -1.9757868 -1.9756589 -1.9745712 -1.9744010 -1.9729412 -1.9728268 -0.2456573 -0.1394958 -0.0291271 -0.0129749 0.2012054 0.2941209 0.3142879 0.3549372 0.3627247 0.3936307 0.4365437 0.4629119 0.4793455 0.4896031 0.5507494 0.5608621 0.5813209 0.6051468 0.6533252 0.6696225 0.7467826 0.7592698 0.7881420 0.8258468 0.9032891 0.9543640 1.0007747 1.0873907 1.2625717 1.3086221 1.3565781 1.3776977 1.4174890 1.4705545 1.5021011 1.6142556 1.6288753 1.6571172 1.7238903 1.7291550 1.8187054 1.8476202 1.8814333 1.9217615 1.9231521 1.9763738 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40474 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249564 -5.7249535 -3.2485229 -3.2485193 -3.2392961 -3.2392913 -3.2138843 -3.2138799 -1.9852548 -1.9852112 -1.9849611 -1.9848809 -1.9824550 -1.9822974 -1.9800318 -1.9800232 -1.9788810 -1.9788631 -1.9788147 -1.9787813 -1.9769646 -1.9768426 -1.9757851 -1.9756578 -1.9745705 -1.9744014 -1.9729407 -1.9728270 -0.2452156 -0.1395054 -0.0288589 -0.0127815 0.2009675 0.2935258 0.3141847 0.3545533 0.3631576 0.3939472 0.4365900 0.4628636 0.4792266 0.4893382 0.5507543 0.5608203 0.5814170 0.6051520 0.6534010 0.6696226 0.7468120 0.7594283 0.7883378 0.8253634 0.9029331 0.9539123 1.0006118 1.0867760 1.2627979 1.3090363 1.3568281 1.3780341 1.4168779 1.4708600 1.5016462 1.6137957 1.6283691 1.6564563 1.7242419 1.7295508 1.8190334 1.8476781 1.8810570 1.9222568 1.9237066 1.9760720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40529 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249560 -5.7249532 -3.2485270 -3.2485235 -3.2392956 -3.2392908 -3.2138839 -3.2138795 -1.9852542 -1.9852096 -1.9849604 -1.9848817 -1.9824557 -1.9822984 -1.9800284 -1.9800199 -1.9788820 -1.9788638 -1.9788158 -1.9787827 -1.9769641 -1.9768428 -1.9757833 -1.9756567 -1.9745698 -1.9744017 -1.9729402 -1.9728271 -0.2447739 -0.1395170 -0.0285912 -0.0125890 0.2007328 0.2929315 0.3140818 0.3541701 0.3635906 0.3942635 0.4366370 0.4628146 0.4791059 0.4890737 0.5507593 0.5607785 0.5815137 0.6051569 0.6534770 0.6696227 0.7468419 0.7595883 0.7885342 0.8248813 0.9025777 0.9534601 1.0004511 1.0861628 1.2630258 1.3094505 1.3570787 1.3783718 1.4162674 1.4711663 1.5011907 1.6133353 1.6278633 1.6557962 1.7245948 1.7299469 1.8193638 1.8477322 1.8806796 1.9227543 1.9242623 1.9757754 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40584 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249557 -5.7249528 -3.2485311 -3.2485276 -3.2392951 -3.2392904 -3.2138835 -3.2138792 -1.9852536 -1.9852081 -1.9849597 -1.9848824 -1.9824564 -1.9822995 -1.9800249 -1.9800166 -1.9788829 -1.9788644 -1.9788168 -1.9787842 -1.9769636 -1.9768431 -1.9757816 -1.9756555 -1.9745692 -1.9744021 -1.9729396 -1.9728272 -0.2443321 -0.1395308 -0.0283242 -0.0123974 0.2005015 0.2923380 0.3139792 0.3537877 0.3640235 0.3945796 0.4366847 0.4627647 0.4789833 0.4888097 0.5507646 0.5607367 0.5816109 0.6051614 0.6535531 0.6696228 0.7468722 0.7597499 0.7887312 0.8244002 0.9022228 0.9530076 1.0002926 1.0855513 1.2632554 1.3098649 1.3573299 1.3787106 1.4156576 1.4714734 1.5007346 1.6128743 1.6273578 1.6551371 1.7249490 1.7303433 1.8196966 1.8477824 1.8803014 1.9232538 1.9248192 1.9754839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40639 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249554 -5.7249525 -3.2485352 -3.2485316 -3.2392947 -3.2392900 -3.2138831 -3.2138788 -1.9852530 -1.9852065 -1.9849589 -1.9848830 -1.9824570 -1.9823005 -1.9800216 -1.9800133 -1.9788838 -1.9788650 -1.9788179 -1.9787857 -1.9769632 -1.9768433 -1.9757799 -1.9756544 -1.9745685 -1.9744024 -1.9729391 -1.9728273 -0.2438902 -0.1395467 -0.0280579 -0.0122067 0.2002734 0.2917452 0.3138769 0.3534061 0.3644564 0.3948955 0.4367331 0.4627140 0.4788588 0.4885463 0.5507701 0.5606949 0.5817086 0.6051655 0.6536294 0.6696230 0.7469031 0.7599131 0.7889288 0.8239204 0.9018686 0.9525547 1.0001364 1.0849413 1.2634866 1.3102794 1.3575816 1.3790505 1.4150485 1.4717812 1.5002781 1.6124128 1.6268528 1.6544789 1.7253045 1.7307400 1.8200317 1.8478286 1.8799223 1.9237553 1.9253773 1.9751976 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40694 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249551 -5.7249522 -3.2485392 -3.2485357 -3.2392942 -3.2392896 -3.2138827 -3.2138785 -1.9852525 -1.9852050 -1.9849582 -1.9848837 -1.9824577 -1.9823015 -1.9800182 -1.9800101 -1.9788847 -1.9788656 -1.9788189 -1.9787871 -1.9769627 -1.9768436 -1.9757782 -1.9756533 -1.9745678 -1.9744028 -1.9729386 -1.9728275 -0.2434483 -0.1395648 -0.0277922 -0.0120169 0.2000486 0.2911532 0.3137749 0.3530254 0.3648892 0.3952111 0.4367822 0.4626625 0.4787324 0.4882833 0.5507759 0.5606531 0.5818068 0.6051693 0.6537059 0.6696232 0.7469344 0.7600778 0.7891268 0.8234417 0.9015149 0.9521014 0.9999825 1.0843330 1.2637194 1.3106939 1.3578339 1.3793915 1.4144400 1.4720898 1.4998210 1.6119507 1.6263482 1.6538217 1.7256613 1.7311371 1.8203693 1.8478710 1.8795424 1.9242590 1.9259366 1.9749166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40749 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249547 -5.7249519 -3.2485433 -3.2485397 -3.2392938 -3.2392891 -3.2138823 -3.2138781 -1.9852520 -1.9852035 -1.9849575 -1.9848843 -1.9824583 -1.9823025 -1.9800148 -1.9800069 -1.9788856 -1.9788662 -1.9788199 -1.9787886 -1.9769622 -1.9768438 -1.9757765 -1.9756522 -1.9745671 -1.9744031 -1.9729381 -1.9728276 -0.2430064 -0.1395850 -0.0275272 -0.0118279 0.1998271 0.2905620 0.3136733 0.3526454 0.3653220 0.3955266 0.4368321 0.4626101 0.4786042 0.4880209 0.5507819 0.5606112 0.5819055 0.6051726 0.6537825 0.6696234 0.7469662 0.7602440 0.7893254 0.8229642 0.9011618 0.9516479 0.9998309 1.0837262 1.2639538 1.3111086 1.3580866 1.3797335 1.4138322 1.4723992 1.4993634 1.6114881 1.6258441 1.6531654 1.7260193 1.7315344 1.8207092 1.8479093 1.8791616 1.9247646 1.9264970 1.9746408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40804 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249544 -5.7249516 -3.2485473 -3.2485437 -3.2392933 -3.2392887 -3.2138819 -3.2138778 -1.9852514 -1.9852020 -1.9849567 -1.9848850 -1.9824590 -1.9823035 -1.9800115 -1.9800037 -1.9788865 -1.9788668 -1.9788209 -1.9787900 -1.9769618 -1.9768441 -1.9757748 -1.9756511 -1.9745664 -1.9744035 -1.9729375 -1.9728277 -0.2425645 -0.1396074 -0.0272629 -0.0116399 0.1996090 0.2899716 0.3135721 0.3522664 0.3657547 0.3958418 0.4368826 0.4625569 0.4784741 0.4877590 0.5507881 0.5605693 0.5820046 0.6051756 0.6538593 0.6696236 0.7469985 0.7604117 0.7895245 0.8224879 0.9008094 0.9511940 0.9996815 1.0831211 1.2641899 1.3115234 1.3583397 1.3800767 1.4132250 1.4727093 1.4989053 1.6110251 1.6253405 1.6525101 1.7263785 1.7319320 1.8210514 1.8479437 1.8787799 1.9252723 1.9270586 1.9743703 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40859 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249541 -5.7249513 -3.2485512 -3.2485477 -3.2392929 -3.2392883 -3.2138815 -3.2138775 -1.9852509 -1.9852006 -1.9849559 -1.9848855 -1.9824596 -1.9823045 -1.9800082 -1.9800005 -1.9788874 -1.9788674 -1.9788220 -1.9787915 -1.9769613 -1.9768444 -1.9757731 -1.9756500 -1.9745658 -1.9744038 -1.9729370 -1.9728279 -0.2421225 -0.1396319 -0.0269993 -0.0114529 0.1993942 0.2893820 0.3134712 0.3518882 0.3661874 0.3961567 0.4369338 0.4625028 0.4783421 0.4874976 0.5507945 0.5605275 0.5821043 0.6051781 0.6539362 0.6696238 0.7470314 0.7605810 0.7897240 0.8220129 0.9004577 0.9507398 0.9995345 1.0825176 1.2644276 1.3119383 1.3585933 1.3804208 1.4126185 1.4730202 1.4984468 1.6105615 1.6248374 1.6518559 1.7267390 1.7323299 1.8213959 1.8479740 1.8783974 1.9257819 1.9276213 1.9741052 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40914 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249538 -5.7249510 -3.2485552 -3.2485517 -3.2392924 -3.2392879 -3.2138812 -3.2138771 -1.9852504 -1.9851992 -1.9849551 -1.9848861 -1.9824603 -1.9823054 -1.9800049 -1.9799973 -1.9788883 -1.9788680 -1.9788230 -1.9787929 -1.9769608 -1.9768446 -1.9757714 -1.9756489 -1.9745651 -1.9744042 -1.9729365 -1.9728280 -0.2416805 -0.1396586 -0.0267363 -0.0112667 0.1991827 0.2887932 0.3133707 0.3515110 0.3666200 0.3964714 0.4369857 0.4624479 0.4782083 0.4872367 0.5508011 0.5604856 0.5822044 0.6051803 0.6540133 0.6696241 0.7470647 0.7607517 0.7899239 0.8215390 0.9001066 0.9502853 0.9993897 1.0819158 1.2646670 1.3123533 1.3588473 1.3807660 1.4120127 1.4733318 1.4979879 1.6100975 1.6243350 1.6512026 1.7271006 1.7327281 1.8217428 1.8480003 1.8780140 1.9262935 1.9281852 1.9738455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40969 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249535 -5.7249507 -3.2485591 -3.2485556 -3.2392920 -3.2392875 -3.2138808 -3.2138768 -1.9852499 -1.9851978 -1.9849544 -1.9848867 -1.9824609 -1.9823064 -1.9800016 -1.9799942 -1.9788891 -1.9788686 -1.9788240 -1.9787943 -1.9769604 -1.9768449 -1.9757697 -1.9756479 -1.9745644 -1.9744045 -1.9729360 -1.9728282 -0.2412385 -0.1396874 -0.0264741 -0.0110815 0.1989746 0.2882052 0.3132706 0.3511346 0.3670526 0.3967859 0.4370383 0.4623921 0.4780726 0.4869764 0.5508080 0.5604437 0.5823050 0.6051820 0.6540906 0.6696243 0.7470985 0.7609240 0.7901242 0.8210663 0.8997563 0.9498305 0.9992472 1.0813156 1.2649079 1.3127685 1.3591017 1.3811122 1.4114076 1.4736442 1.4975285 1.6096331 1.6238331 1.6505504 1.7274635 1.7331265 1.8220920 1.8480224 1.8776299 1.9268071 1.9287503 1.9735911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41024 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249532 -5.7249504 -3.2485630 -3.2485595 -3.2392916 -3.2392871 -3.2138804 -3.2138764 -1.9852495 -1.9851965 -1.9849536 -1.9848872 -1.9824615 -1.9823074 -1.9799983 -1.9799911 -1.9788900 -1.9788692 -1.9788250 -1.9787958 -1.9769599 -1.9768451 -1.9757681 -1.9756468 -1.9745637 -1.9744049 -1.9729355 -1.9728283 -0.2407965 -0.1397185 -0.0262125 -0.0108972 0.1987698 0.2876181 0.3131708 0.3507592 0.3674851 0.3971001 0.4370916 0.4623355 0.4779351 0.4867167 0.5508151 0.5604017 0.5824061 0.6051834 0.6541679 0.6696245 0.7471329 0.7610977 0.7903249 0.8205949 0.8994068 0.9493754 0.9991070 1.0807170 1.2651504 1.3131837 1.3593564 1.3814593 1.4108032 1.4739574 1.4970688 1.6091683 1.6233320 1.6498993 1.7278275 1.7335253 1.8224435 1.8480405 1.8772450 1.9273226 1.9293164 1.9733422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41079 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249528 -5.7249501 -3.2485669 -3.2485634 -3.2392911 -3.2392866 -3.2138800 -3.2138761 -1.9852490 -1.9851951 -1.9849528 -1.9848877 -1.9824622 -1.9823084 -1.9799951 -1.9799880 -1.9788909 -1.9788698 -1.9788260 -1.9787972 -1.9769595 -1.9768454 -1.9757664 -1.9756457 -1.9745630 -1.9744052 -1.9729349 -1.9728284 -0.2403545 -0.1397517 -0.0259517 -0.0107139 0.1985683 0.2870318 0.3130715 0.3503847 0.3679176 0.3974141 0.4371455 0.4622781 0.4777958 0.4864575 0.5508224 0.5603598 0.5825075 0.6051843 0.6542455 0.6696247 0.7471678 0.7612729 0.7905260 0.8201247 0.8990580 0.9489201 0.9989691 1.0801200 1.2653946 1.3135990 1.3596114 1.3818073 1.4101994 1.4742713 1.4966087 1.6087030 1.6228314 1.6492492 1.7281926 1.7339243 1.8227973 1.8480544 1.8768593 1.9278400 1.9298837 1.9730988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 106.833259105682 Maximum CPU time: 102.610000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41134 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249525 -5.7249498 -3.2485708 -3.2485673 -3.2392907 -3.2392862 -3.2138797 -3.2138758 -1.9852486 -1.9851938 -1.9849519 -1.9848882 -1.9824628 -1.9823093 -1.9799918 -1.9799849 -1.9788917 -1.9788703 -1.9788270 -1.9787986 -1.9769590 -1.9768456 -1.9757647 -1.9756447 -1.9745624 -1.9744056 -1.9729344 -1.9728286 -0.2399125 -0.1397871 -0.0256915 -0.0105316 0.1983702 0.2864464 0.3129725 0.3500111 0.3683499 0.3977278 0.4372001 0.4622197 0.4776546 0.4861988 0.5508299 0.5603179 0.5826095 0.6051849 0.6543231 0.6696248 0.7472032 0.7614495 0.7907274 0.8196558 0.8987101 0.9484645 0.9988335 1.0795247 1.2656404 1.3140144 1.3598666 1.3821562 1.4095963 1.4745860 1.4961483 1.6082374 1.6223317 1.6486003 1.7285589 1.7343236 1.8231533 1.8480641 1.8764728 1.9283594 1.9304521 1.9728609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41189 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249522 -5.7249495 -3.2485747 -3.2485712 -3.2392902 -3.2392858 -3.2138793 -3.2138755 -1.9852482 -1.9851926 -1.9849511 -1.9848887 -1.9824634 -1.9823103 -1.9799886 -1.9799818 -1.9788926 -1.9788709 -1.9788279 -1.9788000 -1.9769585 -1.9768459 -1.9757631 -1.9756436 -1.9745617 -1.9744059 -1.9729339 -1.9728287 -0.2394705 -0.1398247 -0.0254321 -0.0103502 0.1981755 0.2858618 0.3128740 0.3496386 0.3687822 0.3980412 0.4372554 0.4621605 0.4775115 0.4859408 0.5508376 0.5602759 0.5827118 0.6051851 0.6544009 0.6696250 0.7472391 0.7616276 0.7909291 0.8191881 0.8983629 0.9480087 0.9987002 1.0789311 1.2658877 1.3144300 1.3601222 1.3825061 1.4089940 1.4749015 1.4956875 1.6077714 1.6218326 1.6479525 1.7289263 1.7347231 1.8235116 1.8480696 1.8760856 1.9288805 1.9310215 1.9726285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41244 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249519 -5.7249492 -3.2485785 -3.2485750 -3.2392898 -3.2392854 -3.2138789 -3.2138751 -1.9852478 -1.9851913 -1.9849503 -1.9848891 -1.9824640 -1.9823112 -1.9799854 -1.9799788 -1.9788934 -1.9788714 -1.9788289 -1.9788014 -1.9769581 -1.9768462 -1.9757615 -1.9756426 -1.9745610 -1.9744063 -1.9729334 -1.9728288 -0.2390284 -0.1398644 -0.0251735 -0.0101697 0.1979842 0.2852781 0.3127760 0.3492670 0.3692144 0.3983543 0.4373113 0.4621004 0.4773667 0.4856832 0.5508456 0.5602340 0.5828146 0.6051848 0.6544789 0.6696251 0.7472756 0.7618072 0.7911311 0.8187216 0.8980167 0.9475527 0.9985692 1.0783391 1.2661367 1.3148456 1.3603779 1.3828568 1.4083923 1.4752177 1.4952264 1.6073050 1.6213344 1.6473059 1.7292948 1.7351230 1.8238722 1.8480709 1.8756976 1.9294036 1.9315921 1.9724016 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41300 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249516 -5.7249489 -3.2485823 -3.2485788 -3.2392894 -3.2392850 -3.2138785 -3.2138748 -1.9852474 -1.9851901 -1.9849494 -1.9848895 -1.9824646 -1.9823122 -1.9799823 -1.9799757 -1.9788942 -1.9788720 -1.9788299 -1.9788028 -1.9769576 -1.9768464 -1.9757598 -1.9756415 -1.9745603 -1.9744066 -1.9729329 -1.9728290 -0.2385864 -0.1399064 -0.0249156 -0.0099903 0.1977962 0.2846953 0.3126783 0.3488965 0.3696466 0.3986672 0.4373679 0.4620395 0.4772200 0.4854263 0.5508537 0.5601921 0.5829178 0.6051842 0.6545569 0.6696251 0.7473126 0.7619882 0.7913333 0.8182565 0.8976714 0.9470965 0.9984405 1.0777488 1.2663872 1.3152614 1.3606339 1.3832083 1.4077913 1.4755347 1.4947651 1.6068383 1.6208370 1.6466604 1.7296643 1.7355230 1.8242350 1.8480680 1.8753088 1.9299285 1.9321637 1.9721804 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41355 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249513 -5.7249486 -3.2485861 -3.2485826 -3.2392890 -3.2392846 -3.2138782 -3.2138745 -1.9852470 -1.9851889 -1.9849486 -1.9848899 -1.9824652 -1.9823131 -1.9799791 -1.9799727 -1.9788951 -1.9788725 -1.9788309 -1.9788041 -1.9769571 -1.9768467 -1.9757582 -1.9756405 -1.9745596 -1.9744070 -1.9729323 -1.9728291 -0.2381445 -0.1399506 -0.0246584 -0.0098119 0.1976117 0.2841134 0.3125811 0.3485269 0.3700786 0.3989798 0.4374251 0.4619777 0.4770715 0.4851699 0.5508621 0.5601501 0.5830214 0.6051831 0.6546351 0.6696252 0.7473502 0.7621705 0.7915358 0.8177926 0.8973269 0.9466401 0.9983142 1.0771601 1.2666393 1.3156772 1.3608900 1.3835607 1.4071910 1.4758524 1.4943035 1.6063713 1.6203404 1.6460162 1.7300350 1.7359234 1.8246000 1.8480608 1.8749194 1.9304551 1.9327365 1.9719647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41410 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249510 -5.7249484 -3.2485898 -3.2485864 -3.2392885 -3.2392842 -3.2138778 -3.2138742 -1.9852466 -1.9851878 -1.9849477 -1.9848903 -1.9824658 -1.9823141 -1.9799760 -1.9799697 -1.9788959 -1.9788731 -1.9788318 -1.9788055 -1.9769567 -1.9768469 -1.9757566 -1.9756395 -1.9745590 -1.9744073 -1.9729318 -1.9728293 -0.2377025 -0.1399970 -0.0244020 -0.0096344 0.1974305 0.2835324 0.3124844 0.3481584 0.3705105 0.3992921 0.4374829 0.4619150 0.4769212 0.4849142 0.5508706 0.5601082 0.5831253 0.6051817 0.6547135 0.6696251 0.7473883 0.7623543 0.7917385 0.8173300 0.8969835 0.9461835 0.9981901 1.0765732 1.2668930 1.3160932 1.3611462 1.3839138 1.4065914 1.4761709 1.4938416 1.6059039 1.6198447 1.6453732 1.7304067 1.7363240 1.8249673 1.8480493 1.8745293 1.9309836 1.9333103 1.9717547 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41465 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249507 -5.7249481 -3.2485936 -3.2485901 -3.2392881 -3.2392838 -3.2138774 -3.2138739 -1.9852462 -1.9851866 -1.9849469 -1.9848906 -1.9824664 -1.9823150 -1.9799729 -1.9799667 -1.9788967 -1.9788736 -1.9788328 -1.9788069 -1.9769562 -1.9768472 -1.9757550 -1.9756385 -1.9745583 -1.9744077 -1.9729313 -1.9728294 -0.2372606 -0.1400456 -0.0241463 -0.0094579 0.1972527 0.2829523 0.3123881 0.3477909 0.3709424 0.3996041 0.4375414 0.4618514 0.4767691 0.4846590 0.5508794 0.5600662 0.5832297 0.6051798 0.6547919 0.6696250 0.7474270 0.7625396 0.7919413 0.8168687 0.8966410 0.9457267 0.9980684 1.0759879 1.2671482 1.3165092 1.3614025 1.3842677 1.4059926 1.4764902 1.4933796 1.6054363 1.6193499 1.6447314 1.7307794 1.7367248 1.8253367 1.8480335 1.8741384 1.9315139 1.9338851 1.9715503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41520 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249504 -5.7249478 -3.2485973 -3.2485939 -3.2392877 -3.2392834 -3.2138771 -3.2138736 -1.9852459 -1.9851855 -1.9849460 -1.9848909 -1.9824669 -1.9823159 -1.9799698 -1.9799638 -1.9788975 -1.9788741 -1.9788337 -1.9788082 -1.9769557 -1.9768475 -1.9757533 -1.9756375 -1.9745576 -1.9744081 -1.9729308 -1.9728295 -0.2368187 -0.1400964 -0.0238914 -0.0092825 0.1970783 0.2823731 0.3122923 0.3474245 0.3713741 0.3999159 0.4376005 0.4617869 0.4766152 0.4844044 0.5508883 0.5600242 0.5833345 0.6051775 0.6548705 0.6696249 0.7474662 0.7627261 0.7921443 0.8164086 0.8962995 0.9452698 0.9979491 1.0754043 1.2674051 1.3169254 1.3616589 1.3846223 1.4053944 1.4768102 1.4929173 1.6049684 1.6188561 1.6440908 1.7311532 1.7371259 1.8257083 1.8480134 1.8737469 1.9320459 1.9344610 1.9713517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41575 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249501 -5.7249475 -3.2486010 -3.2485976 -3.2392873 -3.2392831 -3.2138767 -3.2138732 -1.9852455 -1.9851844 -1.9849452 -1.9848912 -1.9824675 -1.9823168 -1.9799667 -1.9799608 -1.9788983 -1.9788746 -1.9788347 -1.9788096 -1.9769553 -1.9768477 -1.9757517 -1.9756365 -1.9745569 -1.9744084 -1.9729303 -1.9728297 -0.2363768 -0.1401494 -0.0236373 -0.0091081 0.1969073 0.2817949 0.3121971 0.3470592 0.3718058 0.4002273 0.4376603 0.4617215 0.4764594 0.4841504 0.5508975 0.5599823 0.5834396 0.6051748 0.6549492 0.6696247 0.7475060 0.7629141 0.7923474 0.8159499 0.8959591 0.9448127 0.9978321 1.0748224 1.2676635 1.3173416 1.3619153 1.3849777 1.4047970 1.4771310 1.4924549 1.6045002 1.6183633 1.6434516 1.7315280 1.7375273 1.8260822 1.8479889 1.8733547 1.9325797 1.9350379 1.9711587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41630 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249498 -5.7249472 -3.2486047 -3.2486013 -3.2392869 -3.2392827 -3.2138764 -3.2138729 -1.9852452 -1.9851834 -1.9849443 -1.9848915 -1.9824681 -1.9823177 -1.9799637 -1.9799579 -1.9788991 -1.9788751 -1.9788356 -1.9788109 -1.9769548 -1.9768480 -1.9757501 -1.9756355 -1.9745562 -1.9744088 -1.9729298 -1.9728298 -0.2359350 -0.1402047 -0.0233840 -0.0089347 0.1967398 0.2812176 0.3121023 0.3466950 0.3722373 0.4005384 0.4377207 0.4616552 0.4763019 0.4838970 0.5509069 0.5599403 0.5835450 0.6051717 0.6550280 0.6696244 0.7475464 0.7631035 0.7925506 0.8154925 0.8956197 0.9443555 0.9977174 1.0742422 1.2679234 1.3177579 1.3621718 1.3853337 1.4042002 1.4774525 1.4919924 1.6040317 1.6178715 1.6428136 1.7319038 1.7379289 1.8264581 1.8479601 1.8729618 1.9331152 1.9356159 1.9709715 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41685 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249495 -5.7249469 -3.2486083 -3.2486049 -3.2392865 -3.2392823 -3.2138760 -3.2138726 -1.9852449 -1.9851824 -1.9849434 -1.9848918 -1.9824686 -1.9823187 -1.9799606 -1.9799550 -1.9788999 -1.9788756 -1.9788365 -1.9788122 -1.9769543 -1.9768482 -1.9757486 -1.9756345 -1.9745556 -1.9744091 -1.9729292 -1.9728300 -0.2354932 -0.1402622 -0.0231315 -0.0087623 0.1965756 0.2806412 0.3120080 0.3463319 0.3726687 0.4008492 0.4377817 0.4615880 0.4761427 0.4836442 0.5509164 0.5598984 0.5836509 0.6051682 0.6551070 0.6696240 0.7475874 0.7632942 0.7927538 0.8150365 0.8952815 0.9438982 0.9976050 1.0736637 1.2681849 1.3181744 1.3624282 1.3856905 1.4036042 1.4777747 1.4915297 1.6035630 1.6173807 1.6421770 1.7322805 1.7383307 1.8268363 1.8479269 1.8725683 1.9336524 1.9361949 1.9707900 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41740 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249492 -5.7249467 -3.2486120 -3.2486086 -3.2392860 -3.2392819 -3.2138757 -3.2138723 -1.9852446 -1.9851814 -1.9849425 -1.9848920 -1.9824692 -1.9823196 -1.9799576 -1.9799521 -1.9789006 -1.9788761 -1.9788375 -1.9788136 -1.9769539 -1.9768485 -1.9757470 -1.9756335 -1.9745549 -1.9744095 -1.9729287 -1.9728301 -0.2350515 -0.1403219 -0.0228797 -0.0085909 0.1964149 0.2800658 0.3119142 0.3459699 0.3731000 0.4011597 0.4378433 0.4615200 0.4759816 0.4833920 0.5509262 0.5598565 0.5837570 0.6051642 0.6551860 0.6696236 0.7476289 0.7634862 0.7929571 0.8145817 0.8949444 0.9434408 0.9974950 1.0730869 1.2684480 1.3185909 1.3626845 1.3860478 1.4030089 1.4780978 1.4910669 1.6030940 1.6168911 1.6415417 1.7326582 1.7387327 1.8272166 1.8478893 1.8721741 1.9341913 1.9367749 1.9706142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41795 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249489 -5.7249464 -3.2486156 -3.2486122 -3.2392856 -3.2392815 -3.2138753 -3.2138720 -1.9852443 -1.9851804 -1.9849416 -1.9848922 -1.9824697 -1.9823205 -1.9799546 -1.9799493 -1.9789014 -1.9788766 -1.9788384 -1.9788149 -1.9769534 -1.9768488 -1.9757454 -1.9756325 -1.9745542 -1.9744098 -1.9729282 -1.9728303 -0.2346099 -0.1403838 -0.0226288 -0.0084207 0.1962576 0.2794914 0.3118210 0.3456090 0.3735312 0.4014698 0.4379055 0.4614510 0.4758188 0.4831404 0.5509361 0.5598145 0.5838635 0.6051599 0.6552652 0.6696231 0.7476711 0.7636796 0.7931604 0.8141283 0.8946085 0.9429833 0.9973874 1.0725118 1.2687126 1.3190075 1.3629407 1.3864058 1.4024144 1.4784216 1.4906040 1.6026249 1.6164025 1.6409078 1.7330369 1.7391350 1.8275990 1.8478474 1.8717793 1.9347318 1.9373559 1.9704443 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41850 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249486 -5.7249461 -3.2486192 -3.2486158 -3.2392852 -3.2392812 -3.2138750 -3.2138717 -1.9852440 -1.9851795 -1.9849407 -1.9848924 -1.9824703 -1.9823213 -1.9799516 -1.9799464 -1.9789022 -1.9788771 -1.9788393 -1.9788162 -1.9769530 -1.9768490 -1.9757438 -1.9756316 -1.9745535 -1.9744102 -1.9729277 -1.9728304 -0.2341683 -0.1404480 -0.0223787 -0.0082514 0.1961038 0.2789180 0.3117283 0.3452493 0.3739623 0.4017797 0.4379683 0.4613810 0.4756542 0.4828894 0.5509463 0.5597726 0.5839704 0.6051551 0.6553444 0.6696225 0.7477138 0.7638744 0.7933636 0.8136763 0.8942738 0.9425257 0.9972821 1.0719384 1.2689787 1.3194242 1.3631968 1.3867644 1.4018205 1.4787461 1.4901410 1.6021555 1.6159152 1.6402753 1.7334166 1.7395375 1.8279836 1.8478010 1.8713839 1.9352740 1.9379380 1.9702801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41905 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249483 -5.7249458 -3.2486227 -3.2486193 -3.2392848 -3.2392808 -3.2138746 -3.2138714 -1.9852437 -1.9851786 -1.9849398 -1.9848926 -1.9824708 -1.9823222 -1.9799487 -1.9799436 -1.9789029 -1.9788776 -1.9788402 -1.9788175 -1.9769525 -1.9768493 -1.9757423 -1.9756306 -1.9745529 -1.9744106 -1.9729272 -1.9728306 -0.2337267 -0.1405144 -0.0221294 -0.0080832 0.1959534 0.2783455 0.3116362 0.3448907 0.3743932 0.4020892 0.4380318 0.4613102 0.4754878 0.4826391 0.5509566 0.5597307 0.5840775 0.6051499 0.6554238 0.6696217 0.7477571 0.7640704 0.7935668 0.8132256 0.8939403 0.9420680 0.9971792 1.0713667 1.2692464 1.3198410 1.3634528 1.3871235 1.4012274 1.4790714 1.4896781 1.6016860 1.6154290 1.6396442 1.7337971 1.7399402 1.8283703 1.8477502 1.8709879 1.9358178 1.9385210 1.9701217 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41960 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249481 -5.7249456 -3.2486263 -3.2486229 -3.2392844 -3.2392804 -3.2138743 -3.2138711 -1.9852435 -1.9851777 -1.9849389 -1.9848927 -1.9824714 -1.9823231 -1.9799457 -1.9799408 -1.9789037 -1.9788781 -1.9788411 -1.9788188 -1.9769520 -1.9768496 -1.9757407 -1.9756296 -1.9745522 -1.9744109 -1.9729267 -1.9728307 -0.2332853 -0.1405830 -0.0218810 -0.0079161 0.1958064 0.2777741 0.3115446 0.3445333 0.3748240 0.4023984 0.4380958 0.4612385 0.4753197 0.4823894 0.5509671 0.5596888 0.5841850 0.6051443 0.6555032 0.6696209 0.7478011 0.7642678 0.7937698 0.8127762 0.8936081 0.9416103 0.9970786 1.0707968 1.2695157 1.3202578 1.3637085 1.3874832 1.4006351 1.4793974 1.4892151 1.6012162 1.6149440 1.6390146 1.7341786 1.7403431 1.8287591 1.8476950 1.8705912 1.9363632 1.9391050 1.9699692 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42015 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249478 -5.7249453 -3.2486298 -3.2486264 -3.2392840 -3.2392800 -3.2138739 -3.2138708 -1.9852432 -1.9851768 -1.9849380 -1.9848929 -1.9824719 -1.9823240 -1.9799428 -1.9799380 -1.9789044 -1.9788786 -1.9788420 -1.9788201 -1.9769516 -1.9768498 -1.9757392 -1.9756287 -1.9745515 -1.9744113 -1.9729262 -1.9728309 -0.2328439 -0.1406539 -0.0216334 -0.0077501 0.1956628 0.2772036 0.3114536 0.3441771 0.3752546 0.4027072 0.4381604 0.4611658 0.4751499 0.4821403 0.5509778 0.5596469 0.5842927 0.6051382 0.6555828 0.6696200 0.7478456 0.7644664 0.7939728 0.8123282 0.8932773 0.9411526 0.9969804 1.0702286 1.2697864 1.3206748 1.3639641 1.3878434 1.4000434 1.4797242 1.4887521 1.6007463 1.6144603 1.6383864 1.7345610 1.7407462 1.8291499 1.8476353 1.8701940 1.9369102 1.9396900 1.9698225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42070 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249475 -5.7249450 -3.2486333 -3.2486299 -3.2392836 -3.2392797 -3.2138736 -3.2138705 -1.9852429 -1.9851760 -1.9849371 -1.9848930 -1.9824724 -1.9823248 -1.9799399 -1.9799353 -1.9789051 -1.9788790 -1.9788429 -1.9788214 -1.9769511 -1.9768501 -1.9757376 -1.9756277 -1.9745508 -1.9744117 -1.9729257 -1.9728310 -0.2324026 -0.1407271 -0.0213866 -0.0075852 0.1955227 0.2766342 0.3113632 0.3438221 0.3756851 0.4030157 0.4382257 0.4610922 0.4749783 0.4818918 0.5509887 0.5596050 0.5844008 0.6051318 0.6556624 0.6696189 0.7478908 0.7646663 0.7941756 0.8118816 0.8929477 0.9406948 0.9968846 1.0696622 1.2700587 1.3210918 1.3642193 1.3882041 1.3994526 1.4800517 1.4882892 1.6002762 1.6139779 1.6377596 1.7349443 1.7411496 1.8295429 1.8475712 1.8697963 1.9374587 1.9402760 1.9696816 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42126 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249472 -5.7249448 -3.2486368 -3.2486334 -3.2392832 -3.2392793 -3.2138732 -3.2138702 -1.9852427 -1.9851752 -1.9849362 -1.9848931 -1.9824729 -1.9823257 -1.9799370 -1.9799325 -1.9789059 -1.9788795 -1.9788438 -1.9788227 -1.9769506 -1.9768503 -1.9757361 -1.9756268 -1.9745501 -1.9744120 -1.9729251 -1.9728312 -0.2319614 -0.1408025 -0.0211407 -0.0074213 0.1953861 0.2760658 0.3112733 0.3434684 0.3761155 0.4033238 0.4382915 0.4610176 0.4748050 0.4816440 0.5509998 0.5595631 0.5845091 0.6051249 0.6557422 0.6696178 0.7479366 0.7648676 0.7943781 0.8114364 0.8926196 0.9402370 0.9967912 1.0690975 1.2703325 1.3215088 1.3644743 1.3885652 1.3988624 1.4803800 1.4878263 1.5998060 1.6134969 1.6371344 1.7353284 1.7415531 1.8299379 1.8475027 1.8693979 1.9380087 1.9408629 1.9695466 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42181 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249469 -5.7249445 -3.2486402 -3.2486369 -3.2392829 -3.2392789 -3.2138729 -3.2138699 -1.9852425 -1.9851744 -1.9849352 -1.9848931 -1.9824734 -1.9823266 -1.9799342 -1.9799298 -1.9789066 -1.9788799 -1.9788446 -1.9788239 -1.9769502 -1.9768506 -1.9757346 -1.9756259 -1.9745495 -1.9744124 -1.9729246 -1.9728313 -0.2315203 -0.1408801 -0.0208956 -0.0072585 0.1952529 0.2754984 0.3111841 0.3431158 0.3765457 0.4036316 0.4383579 0.4609422 0.4746300 0.4813968 0.5510111 0.5595212 0.5846177 0.6051175 0.6558220 0.6696165 0.7479831 0.7650701 0.7945805 0.8109926 0.8922929 0.9397792 0.9967001 1.0685346 1.2706078 1.3219260 1.3647289 1.3889268 1.3982730 1.4807091 1.4873635 1.5993356 1.6130172 1.6365107 1.7357134 1.7419568 1.8303350 1.8474298 1.8689990 1.9385603 1.9414508 1.9694174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42236 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249467 -5.7249442 -3.2486437 -3.2486403 -3.2392825 -3.2392786 -3.2138726 -3.2138696 -1.9852422 -1.9851737 -1.9849343 -1.9848932 -1.9824740 -1.9823274 -1.9799313 -1.9799271 -1.9789073 -1.9788804 -1.9788455 -1.9788252 -1.9769497 -1.9768509 -1.9757331 -1.9756250 -1.9745488 -1.9744127 -1.9729241 -1.9728315 -0.2310793 -0.1409600 -0.0206514 -0.0070969 0.1951232 0.2749321 0.3110955 0.3427645 0.3769758 0.4039391 0.4384249 0.4608657 0.4744533 0.4811503 0.5510226 0.5594794 0.5847265 0.6051098 0.6559019 0.6696151 0.7480301 0.7652738 0.7947825 0.8105501 0.8919676 0.9393214 0.9966114 1.0679734 1.2708846 1.3223432 1.3649831 1.3892888 1.3976844 1.4810389 1.4869007 1.5988651 1.6125389 1.6358886 1.7360993 1.7423607 1.8307342 1.8473524 1.8685996 1.9391134 1.9420397 1.9692941 1.9995357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42291 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249464 -5.7249440 -3.2486471 -3.2486437 -3.2392821 -3.2392782 -3.2138722 -3.2138694 -1.9852420 -1.9851729 -1.9849334 -1.9848932 -1.9824745 -1.9823283 -1.9799285 -1.9799244 -1.9789080 -1.9788808 -1.9788464 -1.9788264 -1.9769492 -1.9768511 -1.9757316 -1.9756240 -1.9745481 -1.9744131 -1.9729236 -1.9728316 -0.2306384 -0.1410421 -0.0204081 -0.0069363 0.1949969 0.2743669 0.3110075 0.3424144 0.3774057 0.4042461 0.4384925 0.4607884 0.4742748 0.4809044 0.5510342 0.5594375 0.5848356 0.6051016 0.6559819 0.6696135 0.7480778 0.7654788 0.7949843 0.8101091 0.8916438 0.9388636 0.9965251 1.0674139 1.2711629 1.3227605 1.3652369 1.3896512 1.3970965 1.4813694 1.4864382 1.5983945 1.6120620 1.6352680 1.7364860 1.7427648 1.8311353 1.8472705 1.8681996 1.9396679 1.9426295 1.9691767 1.9988087 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42346 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249461 -5.7249437 -3.2486505 -3.2486471 -3.2392817 -3.2392779 -3.2138719 -3.2138691 -1.9852418 -1.9851722 -1.9849325 -1.9848932 -1.9824749 -1.9823291 -1.9799257 -1.9799217 -1.9789087 -1.9788812 -1.9788472 -1.9788277 -1.9769488 -1.9768514 -1.9757301 -1.9756231 -1.9745474 -1.9744135 -1.9729231 -1.9728318 -0.2301977 -0.1411265 -0.0201657 -0.0067769 0.1948741 0.2738027 0.3109202 0.3420656 0.3778354 0.4045528 0.4385607 0.4607101 0.4740947 0.4806592 0.5510460 0.5593957 0.5849450 0.6050930 0.6560620 0.6696118 0.7481262 0.7656850 0.7951858 0.8096695 0.8913216 0.9384059 0.9964412 1.0668563 1.2714428 1.3231778 1.3654903 1.3900140 1.3965093 1.4817007 1.4859757 1.5979238 1.6115866 1.6346490 1.7368735 1.7431691 1.8315386 1.8471842 1.8677991 1.9402239 1.9432202 1.9690651 1.9980825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42401 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249458 -5.7249435 -3.2486538 -3.2486505 -3.2392813 -3.2392775 -3.2138716 -3.2138688 -1.9852416 -1.9851716 -1.9849315 -1.9848931 -1.9824754 -1.9823299 -1.9799229 -1.9799191 -1.9789094 -1.9788817 -1.9788481 -1.9788289 -1.9769483 -1.9768517 -1.9757286 -1.9756222 -1.9745468 -1.9744138 -1.9729226 -1.9728319 -0.2297570 -0.1412132 -0.0199241 -0.0066186 0.1947548 0.2732396 0.3108334 0.3417181 0.3782650 0.4048592 0.4386295 0.4606308 0.4739128 0.4804146 0.5510580 0.5593539 0.5850546 0.6050839 0.6561421 0.6696100 0.7481752 0.7658925 0.7953868 0.8092313 0.8910009 0.9379482 0.9963597 1.0663004 1.2717241 1.3235952 1.3657432 1.3903771 1.3959230 1.4820327 1.4855135 1.5974530 1.6111127 1.6340316 1.7372619 1.7435736 1.8319438 1.8470935 1.8673981 1.9407813 1.9438119 1.9689594 1.9973571 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42456 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249456 -5.7249432 -3.2486572 -3.2486539 -3.2392809 -3.2392772 -3.2138712 -3.2138685 -1.9852414 -1.9851709 -1.9849306 -1.9848931 -1.9824759 -1.9823308 -1.9799202 -1.9799164 -1.9789100 -1.9788821 -1.9788489 -1.9788301 -1.9769478 -1.9768519 -1.9757271 -1.9756214 -1.9745461 -1.9744142 -1.9729221 -1.9728321 -0.2293165 -0.1413021 -0.0196835 -0.0064615 0.1946389 0.2726775 0.3107474 0.3413719 0.3786943 0.4051651 0.4386988 0.4605506 0.4737293 0.4801707 0.5510702 0.5593121 0.5851644 0.6050745 0.6562223 0.6696080 0.7482249 0.7661011 0.7955875 0.8087945 0.8906819 0.9374905 0.9962806 1.0657462 1.2720069 1.3240126 1.3659956 1.3907406 1.3953373 1.4823655 1.4850514 1.5969821 1.6106403 1.6334159 1.7376510 1.7439782 1.8323511 1.8469984 1.8669966 1.9413400 1.9444045 1.9688596 1.9966324 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42511 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249453 -5.7249430 -3.2486605 -3.2486572 -3.2392806 -3.2392768 -3.2138709 -3.2138682 -1.9852412 -1.9851703 -1.9849297 -1.9848930 -1.9824764 -1.9823316 -1.9799174 -1.9799138 -1.9789107 -1.9788825 -1.9788498 -1.9788314 -1.9769474 -1.9768522 -1.9757256 -1.9756205 -1.9745454 -1.9744146 -1.9729216 -1.9728322 -0.2288761 -0.1413933 -0.0194437 -0.0063055 0.1945265 0.2721166 0.3106620 0.3410270 0.3791236 0.4054707 0.4387687 0.4604694 0.4735441 0.4799274 0.5510826 0.5592703 0.5852745 0.6050645 0.6563026 0.6696059 0.7482752 0.7663110 0.7957877 0.8083591 0.8903645 0.9370330 0.9962039 1.0651939 1.2722913 1.3244301 1.3662475 1.3911043 1.3947525 1.4826990 1.4845895 1.5965112 1.6101696 1.6328018 1.7380410 1.7443830 1.8327603 1.8468988 1.8665946 1.9419001 1.9449981 1.9687656 1.9959085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42566 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249450 -5.7249427 -3.2486638 -3.2486605 -3.2392802 -3.2392765 -3.2138706 -3.2138680 -1.9852410 -1.9851697 -1.9849288 -1.9848929 -1.9824769 -1.9823324 -1.9799147 -1.9799112 -1.9789114 -1.9788829 -1.9788506 -1.9788326 -1.9769469 -1.9768525 -1.9757241 -1.9756196 -1.9745447 -1.9744150 -1.9729211 -1.9728324 -0.2284358 -0.1414867 -0.0192049 -0.0061506 0.1944176 0.2715567 0.3105773 0.3406833 0.3795526 0.4057759 0.4388392 0.4603872 0.4733572 0.4796848 0.5510951 0.5592286 0.5853847 0.6050542 0.6563830 0.6696036 0.7483263 0.7665220 0.7959874 0.8079252 0.8900487 0.9365755 0.9961296 1.0646434 1.2725771 1.3248476 1.3664987 1.3914683 1.3941684 1.4830333 1.4841279 1.5960401 1.6097004 1.6321894 1.7384317 1.7447879 1.8331716 1.8467948 1.8661922 1.9424616 1.9455925 1.9686775 1.9951854 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42621 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249448 -5.7249425 -3.2486671 -3.2486638 -3.2392798 -3.2392761 -3.2138703 -3.2138677 -1.9852408 -1.9851692 -1.9849278 -1.9848928 -1.9824773 -1.9823332 -1.9799120 -1.9799086 -1.9789120 -1.9788833 -1.9788515 -1.9788338 -1.9769464 -1.9768527 -1.9757227 -1.9756187 -1.9745441 -1.9744153 -1.9729206 -1.9728325 -0.2279956 -0.1415824 -0.0189670 -0.0059969 0.1943122 0.2709980 0.3104933 0.3403411 0.3799814 0.4060807 0.4389102 0.4603041 0.4731687 0.4794428 0.5511078 0.5591868 0.5854952 0.6050434 0.6564634 0.6696011 0.7483780 0.7667343 0.7961866 0.8074928 0.8897348 0.9361182 0.9960576 1.0640946 1.2728644 1.3252652 1.3667493 1.3918325 1.3935851 1.4833683 1.4836666 1.5955691 1.6092329 1.6315787 1.7388232 1.7451930 1.8335848 1.8466864 1.8657892 1.9430243 1.9461879 1.9685953 1.9944632 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42676 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249445 -5.7249422 -3.2486703 -3.2486670 -3.2392795 -3.2392758 -3.2138700 -3.2138674 -1.9852406 -1.9851686 -1.9849269 -1.9848927 -1.9824778 -1.9823340 -1.9799093 -1.9799061 -1.9789127 -1.9788837 -1.9788523 -1.9788350 -1.9769460 -1.9768530 -1.9757212 -1.9756179 -1.9745434 -1.9744157 -1.9729201 -1.9728327 -0.2275557 -0.1416804 -0.0187300 -0.0058443 0.1942102 0.2704404 0.3104100 0.3400001 0.3804101 0.4063851 0.4389819 0.4602199 0.4729785 0.4792016 0.5511207 0.5591451 0.5856059 0.6050321 0.6565439 0.6695985 0.7484303 0.7669477 0.7963852 0.8070617 0.8894226 0.9356609 0.9959881 1.0635476 1.2731532 1.3256827 1.3669992 1.3921969 1.3930025 1.4832055 1.4837040 1.5950979 1.6087670 1.6309698 1.7392154 1.7455982 1.8340000 1.8465736 1.8653858 1.9435883 1.9467841 1.9685189 1.9937418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42731 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249442 -5.7249420 -3.2486735 -3.2486703 -3.2392791 -3.2392755 -3.2138696 -3.2138671 -1.9852405 -1.9851681 -1.9849260 -1.9848926 -1.9824783 -1.9823348 -1.9799067 -1.9799036 -1.9789133 -1.9788841 -1.9788531 -1.9788362 -1.9769455 -1.9768533 -1.9757198 -1.9756170 -1.9745427 -1.9744161 -1.9729196 -1.9728329 -0.2271158 -0.1417806 -0.0184940 -0.0056929 0.1941117 0.2698839 0.3103274 0.3396605 0.3808386 0.4066891 0.4390541 0.4601349 0.4727867 0.4789610 0.5511338 0.5591035 0.5857167 0.6050205 0.6566244 0.6695957 0.7484834 0.7671623 0.7965832 0.8066322 0.8891122 0.9352038 0.9959211 1.0630025 1.2734434 1.3261003 1.3672485 1.3924207 1.3925615 1.4827448 1.4840405 1.5946268 1.6083029 1.6303626 1.7396084 1.7460036 1.8344171 1.8464565 1.8649820 1.9441535 1.9473813 1.9684484 1.9930213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42786 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249440 -5.7249417 -3.2486767 -3.2486735 -3.2392787 -3.2392751 -3.2138693 -3.2138669 -1.9852403 -1.9851676 -1.9849250 -1.9848924 -1.9824787 -1.9823356 -1.9799040 -1.9799010 -1.9789140 -1.9788845 -1.9788539 -1.9788374 -1.9769450 -1.9768535 -1.9757183 -1.9756162 -1.9745420 -1.9744164 -1.9729191 -1.9728330 -0.2266761 -0.1418831 -0.0182589 -0.0055427 0.1940167 0.2693286 0.3102455 0.3393223 0.3812668 0.4069926 0.4391268 0.4600488 0.4725933 0.4787210 0.5511470 0.5590618 0.5858277 0.6050083 0.6567050 0.6695927 0.7485372 0.7673780 0.7967806 0.8062041 0.8888036 0.9347468 0.9958564 1.0624592 1.2737351 1.3265180 1.3674969 1.3918397 1.3929263 1.4822844 1.4843777 1.5941556 1.6078405 1.6297572 1.7400021 1.7464090 1.8348362 1.8463349 1.8645777 1.9447199 1.9479793 1.9683837 1.9923018 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42841 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249437 -5.7249415 -3.2486799 -3.2486767 -3.2392784 -3.2392748 -3.2138690 -3.2138666 -1.9852401 -1.9851671 -1.9849241 -1.9848922 -1.9824792 -1.9823364 -1.9799014 -1.9798985 -1.9789146 -1.9788849 -1.9788547 -1.9788386 -1.9769446 -1.9768538 -1.9757169 -1.9756153 -1.9745414 -1.9744168 -1.9729186 -1.9728332 -0.2262366 -0.1419878 -0.0180248 -0.0053937 0.1939252 0.2687744 0.3101643 0.3389854 0.3816949 0.4072958 0.4392001 0.4599617 0.4723982 0.4784818 0.5511604 0.5590202 0.5859389 0.6049958 0.6567856 0.6695896 0.7485917 0.7675948 0.7969772 0.8057774 0.8884970 0.9342900 0.9957941 1.0619176 1.2740283 1.3269356 1.3677446 1.3912595 1.3932912 1.4818244 1.4847157 1.5936844 1.6073800 1.6291535 1.7403965 1.7468147 1.8352573 1.8462090 1.8641730 1.9452875 1.9485783 1.9683249 1.9915832 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42896 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249435 -5.7249412 -3.2486831 -3.2486799 -3.2392780 -3.2392745 -3.2138687 -3.2138663 -1.9852400 -1.9851667 -1.9849232 -1.9848920 -1.9824796 -1.9823372 -1.9798988 -1.9798961 -1.9789152 -1.9788852 -1.9788555 -1.9788397 -1.9769441 -1.9768541 -1.9757155 -1.9756145 -1.9745407 -1.9744172 -1.9729181 -1.9728333 -0.2257973 -0.1420948 -0.0177916 -0.0052459 0.1938371 0.2682214 0.3100839 0.3386499 0.3821227 0.4075986 0.4392740 0.4598736 0.4722015 0.4782432 0.5511740 0.5589786 0.5860503 0.6049828 0.6568663 0.6695862 0.7486469 0.7678128 0.7971732 0.8053523 0.8881923 0.9338333 0.9957343 1.0613779 1.2743230 1.3273533 1.3679915 1.3906801 1.3936562 1.4813648 1.4850544 1.5932132 1.6069212 1.6285517 1.7407917 1.7472204 1.8356803 1.8460788 1.8637679 1.9458561 1.9491781 1.9682718 1.9908656 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42952 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249432 -5.7249410 -3.2486862 -3.2486830 -3.2392776 -3.2392741 -3.2138684 -3.2138661 -1.9852398 -1.9851663 -1.9849222 -1.9848918 -1.9824800 -1.9823380 -1.9798962 -1.9798936 -1.9789158 -1.9788856 -1.9788563 -1.9788409 -1.9769436 -1.9768543 -1.9757140 -1.9756136 -1.9745400 -1.9744175 -1.9729176 -1.9728335 -0.2253581 -0.1422041 -0.0175593 -0.0050993 0.1937525 0.2676696 0.3100043 0.3383158 0.3825504 0.4079009 0.4393484 0.4597846 0.4720032 0.4780053 0.5511878 0.5589370 0.5861618 0.6049693 0.6569470 0.6695826 0.7487028 0.7680319 0.7973684 0.8049286 0.8878896 0.9333768 0.9956769 1.0608400 1.2746191 1.3277709 1.3682375 1.3901014 1.3940213 1.4809056 1.4853938 1.5927420 1.6064643 1.6279518 1.7411875 1.7476262 1.8361052 1.8459443 1.8633624 1.9464258 1.9497788 1.9682246 1.9901491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43007 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249430 -5.7249408 -3.2486893 -3.2486861 -3.2392773 -3.2392738 -3.2138681 -3.2138658 -1.9852397 -1.9851659 -1.9849213 -1.9848916 -1.9824805 -1.9823387 -1.9798937 -1.9798912 -1.9789164 -1.9788860 -1.9788571 -1.9788420 -1.9769432 -1.9768546 -1.9757126 -1.9756128 -1.9745393 -1.9744179 -1.9729171 -1.9728336 -0.2249191 -0.1423156 -0.0173281 -0.0049539 0.1936715 0.2671189 0.3099254 0.3379831 0.3829778 0.4082029 0.4394234 0.4596945 0.4718033 0.4777681 0.5512017 0.5588954 0.5862734 0.6049554 0.6570278 0.6695789 0.7487594 0.7682521 0.7975627 0.8045064 0.8875890 0.9329205 0.9956219 1.0603040 1.2749167 1.3281885 1.3684825 1.3895236 1.3943865 1.4804468 1.4857340 1.5922708 1.6060093 1.6273537 1.7415840 1.7480322 1.8365320 1.8458055 1.8629565 1.9469965 1.9503803 1.9681832 1.9894337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43062 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249427 -5.7249405 -3.2486924 -3.2486892 -3.2392769 -3.2392735 -3.2138678 -3.2138656 -1.9852395 -1.9851655 -1.9849204 -1.9848913 -1.9824809 -1.9823395 -1.9798911 -1.9798887 -1.9789170 -1.9788863 -1.9788579 -1.9788432 -1.9769427 -1.9768549 -1.9757112 -1.9756120 -1.9745387 -1.9744183 -1.9729166 -1.9728338 -0.2244803 -0.1424294 -0.0170978 -0.0048097 0.1935939 0.2665694 0.3098473 0.3376518 0.3834050 0.4085044 0.4394990 0.4596034 0.4716018 0.4775316 0.5512158 0.5588539 0.5863852 0.6049410 0.6571086 0.6695749 0.7488167 0.7684734 0.7977562 0.8040857 0.8872904 0.9324644 0.9955694 1.0597697 1.2752157 1.3286062 1.3687266 1.3889465 1.3947517 1.4799885 1.4860750 1.5917996 1.6055563 1.6267576 1.7419812 1.7484383 1.8369607 1.8456623 1.8625502 1.9475682 1.9509827 1.9681476 1.9887193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43117 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249425 -5.7249403 -3.2486955 -3.2486923 -3.2392766 -3.2392732 -3.2138675 -3.2138653 -1.9852394 -1.9851651 -1.9849195 -1.9848910 -1.9824813 -1.9823403 -1.9798886 -1.9798863 -1.9789176 -1.9788867 -1.9788587 -1.9788443 -1.9769422 -1.9768552 -1.9757098 -1.9756112 -1.9745380 -1.9744187 -1.9729161 -1.9728340 -0.2240417 -0.1425454 -0.0168686 -0.0046667 0.1935198 0.2660211 0.3097699 0.3373220 0.3838320 0.4088054 0.4395751 0.4595113 0.4713987 0.4772957 0.5512301 0.5588124 0.5864971 0.6049262 0.6571894 0.6695708 0.7488748 0.7686958 0.7979488 0.8036665 0.8869940 0.9320086 0.9955192 1.0592374 1.2755162 1.3290238 1.3689698 1.3883702 1.3951169 1.4795307 1.4864166 1.5913285 1.6051052 1.6261633 1.7423790 1.7488444 1.8373913 1.8455150 1.8621436 1.9481407 1.9515860 1.9681177 1.9880062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43172 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249422 -5.7249401 -3.2486986 -3.2486954 -3.2392762 -3.2392728 -3.2138672 -3.2138650 -1.9852392 -1.9851648 -1.9849185 -1.9848908 -1.9824817 -1.9823410 -1.9798861 -1.9798840 -1.9789182 -1.9788870 -1.9788594 -1.9788455 -1.9769418 -1.9768554 -1.9757084 -1.9756104 -1.9745373 -1.9744190 -1.9729156 -1.9728341 -0.2236033 -0.1426638 -0.0166403 -0.0045249 0.1934491 0.2654740 0.3096934 0.3369936 0.3842588 0.4091060 0.4396518 0.4594182 0.4711940 0.4770606 0.5512445 0.5587709 0.5866091 0.6049110 0.6572703 0.6695664 0.7489337 0.7689192 0.7981404 0.8032489 0.8866997 0.9315529 0.9954716 1.0587068 1.2758181 1.3294414 1.3692118 1.3877947 1.3954821 1.4790734 1.4867590 1.5908573 1.6046561 1.6255710 1.7427775 1.7492506 1.8378238 1.8453634 1.8617366 1.9487141 1.9521901 1.9680936 1.9872943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43227 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249420 -5.7249398 -3.2487016 -3.2486984 -3.2392759 -3.2392725 -3.2138669 -3.2138648 -1.9852391 -1.9851645 -1.9849176 -1.9848905 -1.9824821 -1.9823418 -1.9798836 -1.9798816 -1.9789188 -1.9788873 -1.9788602 -1.9788466 -1.9769413 -1.9768557 -1.9757071 -1.9756096 -1.9745366 -1.9744194 -1.9729151 -1.9728343 -0.2231651 -0.1427843 -0.0164130 -0.0043844 0.1933820 0.2649282 0.3096177 0.3366666 0.3846853 0.4094062 0.4397290 0.4593241 0.4709878 0.4768261 0.5512591 0.5587295 0.5867213 0.6048953 0.6573511 0.6695618 0.7489933 0.7691437 0.7983310 0.8028327 0.8864077 0.9310975 0.9954263 1.0581781 1.2761214 1.3298590 1.3694528 1.3872201 1.3958472 1.4786167 1.4871022 1.5903863 1.6042091 1.6249807 1.7431766 1.7496569 1.8382582 1.8452076 1.8613292 1.9492882 1.9527951 1.9680752 1.9865838 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43282 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249417 -5.7249396 -3.2487046 -3.2487014 -3.2392756 -3.2392722 -3.2138666 -3.2138645 -1.9852390 -1.9851642 -1.9849167 -1.9848901 -1.9824825 -1.9823425 -1.9798811 -1.9798793 -1.9789193 -1.9788877 -1.9788610 -1.9788477 -1.9769408 -1.9768560 -1.9757057 -1.9756088 -1.9745360 -1.9744198 -1.9729146 -1.9728345 -0.2227271 -0.1429072 -0.0161868 -0.0042451 0.1933183 0.2643835 0.3095428 0.3363411 0.3851116 0.4097060 0.4398067 0.4592289 0.4707801 0.4765924 0.5512739 0.5586881 0.5868335 0.6048791 0.6574320 0.6695570 0.7490536 0.7693693 0.7985206 0.8024180 0.8861180 0.9306424 0.9953835 1.0576513 1.2764262 1.3302765 1.3696927 1.3866462 1.3962122 1.4781605 1.4874460 1.5899153 1.6037642 1.6243924 1.7435763 1.7500633 1.8386944 1.8450476 1.8609215 1.9498629 1.9534009 1.9680625 1.9858747 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43337 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249415 -5.7249394 -3.2487076 -3.2487044 -3.2392752 -3.2392719 -3.2138663 -3.2138643 -1.9852388 -1.9851639 -1.9849158 -1.9848898 -1.9824829 -1.9823432 -1.9798787 -1.9798769 -1.9789199 -1.9788880 -1.9788617 -1.9788488 -1.9769404 -1.9768562 -1.9757043 -1.9756081 -1.9745353 -1.9744202 -1.9729141 -1.9728346 -0.2222893 -0.1430322 -0.0159615 -0.0041071 0.1932582 0.2638401 0.3094687 0.3360171 0.3855376 0.4100052 0.4398851 0.4591327 0.4705708 0.4763593 0.5512888 0.5586467 0.5869458 0.6048625 0.6575130 0.6695520 0.7491147 0.7695959 0.7987091 0.8020049 0.8858305 0.9301876 0.9953432 1.0571264 1.2767325 1.3306940 1.3699314 1.3860731 1.3965772 1.4777049 1.4877906 1.5894443 1.6033214 1.6238061 1.7439766 1.7504697 1.8391325 1.8448835 1.8605135 1.9504382 1.9540075 1.9680556 1.9851670 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43392 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249412 -5.7249392 -3.2487105 -3.2487074 -3.2392749 -3.2392716 -3.2138660 -3.2138641 -1.9852387 -1.9851637 -1.9849148 -1.9848895 -1.9824833 -1.9823440 -1.9798763 -1.9798746 -1.9789204 -1.9788883 -1.9788625 -1.9788499 -1.9769399 -1.9768565 -1.9757030 -1.9756073 -1.9745346 -1.9744206 -1.9729136 -1.9728348 -0.2218518 -0.1431596 -0.0157373 -0.0039703 0.1932015 0.2632980 0.3093954 0.3356946 0.3859634 0.4103041 0.4399639 0.4590354 0.4703599 0.4761269 0.5513039 0.5586054 0.5870582 0.6048454 0.6575939 0.6695467 0.7491766 0.7698235 0.7988965 0.8015933 0.8855455 0.9297330 0.9953053 1.0566033 1.2770401 1.3311114 1.3701689 1.3855008 1.3969420 1.4772500 1.4881360 1.5889734 1.6028807 1.6232218 1.7443775 1.7508762 1.8395725 1.8447153 1.8601051 1.9510140 1.9546149 1.9680542 1.9844610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43447 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249410 -5.7249389 -3.2487134 -3.2487103 -3.2392746 -3.2392713 -3.2138657 -3.2138638 -1.9852386 -1.9851634 -1.9849139 -1.9848891 -1.9824837 -1.9823447 -1.9798739 -1.9798724 -1.9789210 -1.9788886 -1.9788632 -1.9788510 -1.9769394 -1.9768568 -1.9757016 -1.9756065 -1.9745339 -1.9744209 -1.9729131 -1.9728350 -0.2214145 -0.1432892 -0.0155142 -0.0038348 0.1931483 0.2627571 0.3093230 0.3353735 0.3863889 0.4106024 0.4400433 0.4589371 0.4701476 0.4758953 0.5513192 0.5585641 0.5871707 0.6048279 0.6576749 0.6695412 0.7492392 0.7700521 0.7990826 0.8011833 0.8852629 0.9292787 0.9952698 1.0560820 1.2773492 1.3315288 1.3704051 1.3849294 1.3973067 1.4767957 1.4884820 1.5885026 1.6024422 1.6226397 1.7447790 1.7512827 1.8400142 1.8445430 1.8596965 1.9515901 1.9552232 1.9680586 1.9837566 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43502 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249408 -5.7249387 -3.2487164 -3.2487132 -3.2392742 -3.2392710 -3.2138654 -3.2138636 -1.9852385 -1.9851632 -1.9849130 -1.9848887 -1.9824841 -1.9823454 -1.9798715 -1.9798701 -1.9789215 -1.9788889 -1.9788640 -1.9788521 -1.9769390 -1.9768571 -1.9757003 -1.9756058 -1.9745333 -1.9744213 -1.9729126 -1.9728351 -0.2209774 -0.1434210 -0.0152920 -0.0037006 0.1930985 0.2622174 0.3092515 0.3350539 0.3868142 0.4109003 0.4401233 0.4588377 0.4699337 0.4756643 0.5513346 0.5585229 0.5872833 0.6048099 0.6577558 0.6695355 0.7493026 0.7702817 0.7992676 0.8007748 0.8849827 0.9288248 0.9952368 1.0555627 1.2776597 1.3319461 1.3706401 1.3843587 1.3976712 1.4763420 1.4888288 1.5880319 1.6020060 1.6220596 1.7451811 1.7516892 1.8404578 1.8443666 1.8592875 1.9521663 1.9558323 1.9680685 1.9830542 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43557 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249405 -5.7249385 -3.2487192 -3.2487161 -3.2392739 -3.2392707 -3.2138651 -3.2138633 -1.9852384 -1.9851631 -1.9849121 -1.9848883 -1.9824844 -1.9823461 -1.9798691 -1.9798679 -1.9789220 -1.9788892 -1.9788647 -1.9788532 -1.9769385 -1.9768573 -1.9756989 -1.9756050 -1.9745326 -1.9744217 -1.9729121 -1.9728353 -0.2205406 -0.1435551 -0.0150710 -0.0035676 0.1930523 0.2616791 0.3091809 0.3347359 0.3872392 0.4111978 0.4402038 0.4587373 0.4697184 0.4754340 0.5513502 0.5584816 0.5873959 0.6047914 0.6578368 0.6695295 0.7493669 0.7705123 0.7994512 0.8003678 0.8847051 0.9283712 0.9952063 1.0550452 1.2779717 1.3323633 1.3708737 1.3837889 1.3980354 1.4758891 1.4891764 1.5875612 1.6015721 1.6214817 1.7455837 1.7520958 1.8409033 1.8441862 1.8588783 1.9527426 1.9564422 1.9680841 1.9823537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43612 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249403 -5.7249383 -3.2487221 -3.2487190 -3.2392736 -3.2392704 -3.2138648 -3.2138631 -1.9852382 -1.9851629 -1.9849112 -1.9848879 -1.9824848 -1.9823468 -1.9798668 -1.9798656 -1.9789226 -1.9788895 -1.9788654 -1.9788543 -1.9769380 -1.9768576 -1.9756976 -1.9756043 -1.9745319 -1.9744221 -1.9729116 -1.9728355 -0.2201040 -0.1436915 -0.0148509 -0.0034360 0.1930095 0.2611420 0.3091111 0.3344194 0.3876640 0.4114947 0.4402848 0.4586358 0.4695015 0.4752045 0.5513659 0.5584405 0.5875085 0.6047725 0.6579177 0.6695232 0.7494319 0.7707439 0.7996335 0.7999624 0.8844301 0.9279179 0.9951782 1.0545297 1.2782850 1.3327804 1.3711058 1.3832199 1.3983995 1.4754369 1.4895246 1.5870907 1.6011404 1.6209059 1.7459869 1.7525024 1.8413505 1.8440018 1.8584688 1.9533186 1.9570529 1.9681052 1.9816555 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43667 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249401 -5.7249381 -3.2487249 -3.2487218 -3.2392732 -3.2392701 -3.2138645 -3.2138629 -1.9852381 -1.9851627 -1.9849103 -1.9848875 -1.9824852 -1.9823475 -1.9798644 -1.9798634 -1.9789231 -1.9788898 -1.9788661 -1.9788553 -1.9769376 -1.9768579 -1.9756963 -1.9756036 -1.9745313 -1.9744224 -1.9729112 -1.9728356 -0.2196677 -0.1438301 -0.0146320 -0.0033056 0.1929702 0.2606062 0.3090422 0.3341044 0.3880885 0.4117912 0.4403664 0.4585333 0.4692832 0.4749756 0.5513818 0.5583993 0.5876212 0.6047531 0.6579987 0.6695167 0.7494977 0.7709764 0.7995585 0.7998144 0.8841577 0.9274650 0.9951526 1.0540160 1.2785998 1.3331975 1.3713366 1.3826517 1.3987633 1.4749855 1.4898736 1.5866202 1.6007111 1.6203323 1.7463906 1.7529090 1.8417996 1.8438135 1.8580590 1.9538943 1.9576644 1.9681318 1.9809597 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43722 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249398 -5.7249379 -3.2487277 -3.2487246 -3.2392729 -3.2392698 -3.2138643 -3.2138626 -1.9852380 -1.9851626 -1.9849094 -1.9848870 -1.9824855 -1.9823482 -1.9798621 -1.9798612 -1.9789236 -1.9788901 -1.9788669 -1.9788564 -1.9769371 -1.9768582 -1.9756950 -1.9756028 -1.9745306 -1.9744228 -1.9729107 -1.9728358 -0.2192316 -0.1439709 -0.0144141 -0.0031765 0.1929344 0.2600717 0.3089743 0.3337909 0.3885127 0.4120872 0.4404486 0.4584297 0.4690634 0.4747475 0.5513979 0.5583582 0.5877340 0.6047332 0.6580796 0.6695100 0.7495643 0.7712099 0.7991563 0.7999938 0.8838880 0.9270124 0.9951294 1.0535042 1.2789159 1.3336144 1.3715659 1.3820843 1.3991268 1.4745349 1.4902233 1.5861499 1.6002842 1.6197609 1.7467948 1.7533156 1.8422504 1.8436213 1.8576490 1.9544692 1.9582766 1.9681640 1.9802666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43778 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249396 -5.7249376 -3.2487305 -3.2487274 -3.2392726 -3.2392695 -3.2138640 -3.2138624 -1.9852379 -1.9851625 -1.9849085 -1.9848866 -1.9824859 -1.9823489 -1.9798599 -1.9798591 -1.9789241 -1.9788904 -1.9788676 -1.9788574 -1.9769366 -1.9768584 -1.9756937 -1.9756021 -1.9745299 -1.9744232 -1.9729102 -1.9728360 -0.2187958 -0.1441140 -0.0141973 -0.0030487 0.1929021 0.2595385 0.3089072 0.3334790 0.3889366 0.4123827 0.4405313 0.4583249 0.4688422 0.4745200 0.5514141 0.5583171 0.5878467 0.6047129 0.6581606 0.6695030 0.7496318 0.7714443 0.7987555 0.8001718 0.8836211 0.9265602 0.9951087 1.0529943 1.2792335 1.3340313 1.3717936 1.3815178 1.3994900 1.4740850 1.4905738 1.5856797 1.5998598 1.6191918 1.7471995 1.7537221 1.8427030 1.8434251 1.8572388 1.9550431 1.9588897 1.9682016 1.9795765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43833 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249394 -5.7249374 -3.2487333 -3.2487302 -3.2392723 -3.2392692 -3.2138637 -3.2138622 -1.9852378 -1.9851624 -1.9849076 -1.9848861 -1.9824862 -1.9823496 -1.9798576 -1.9798569 -1.9789246 -1.9788907 -1.9788683 -1.9788585 -1.9769362 -1.9768587 -1.9756924 -1.9756014 -1.9745293 -1.9744236 -1.9729097 -1.9728362 -0.2183603 -0.1442593 -0.0139816 -0.0029222 0.1928732 0.2590066 0.3088411 0.3331686 0.3893602 0.4126777 0.4406145 0.4582191 0.4686195 0.4742933 0.5514305 0.5582761 0.5879595 0.6046921 0.6582415 0.6694957 0.7497000 0.7716797 0.7983564 0.8003482 0.8833569 0.9261085 0.9950905 1.0524864 1.2795525 1.3344480 1.3720197 1.3809521 1.3998528 1.4736360 1.4909249 1.5852096 1.5994378 1.6186249 1.7476048 1.7541287 1.8431574 1.8432252 1.8568283 1.9556157 1.9595036 1.9682447 1.9788898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43888 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249392 -5.7249372 -3.2487361 -3.2487330 -3.2392720 -3.2392689 -3.2138634 -3.2138619 -1.9852377 -1.9851623 -1.9849067 -1.9848857 -1.9824865 -1.9823503 -1.9798553 -1.9798548 -1.9789250 -1.9788909 -1.9788690 -1.9788595 -1.9769357 -1.9768590 -1.9756911 -1.9756007 -1.9745286 -1.9744240 -1.9729092 -1.9728363 -0.2179250 -0.1444069 -0.0137670 -0.0027971 0.1928479 0.2584761 0.3087759 0.3328599 0.3897836 0.4129722 0.4406982 0.4581122 0.4683954 0.4740673 0.5514470 0.5582352 0.5880723 0.6046709 0.6583224 0.6694881 0.7497691 0.7719159 0.7979588 0.8005230 0.8830957 0.9256571 0.9950747 1.0519803 1.2798728 1.3348645 1.3722442 1.3803872 1.4002153 1.4731879 1.4912768 1.5847397 1.5990183 1.6180603 1.7480104 1.7545352 1.8430215 1.8436136 1.8564177 1.9561863 1.9601182 1.9682933 1.9782070 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43943 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249389 -5.7249370 -3.2487388 -3.2487357 -3.2392717 -3.2392686 -3.2138632 -3.2138617 -1.9852376 -1.9851622 -1.9849059 -1.9848852 -1.9824869 -1.9823509 -1.9798531 -1.9798527 -1.9789255 -1.9788912 -1.9788697 -1.9788605 -1.9769352 -1.9768593 -1.9756898 -1.9756000 -1.9745279 -1.9744244 -1.9729087 -1.9728365 -0.2174901 -0.1445567 -0.0135535 -0.0026733 0.1928259 0.2579469 0.3087117 0.3325527 0.3902067 0.4132663 0.4407825 0.4580042 0.4681698 0.4738420 0.5514637 0.5581942 0.5881851 0.6046492 0.6584033 0.6694803 0.7498391 0.7721531 0.7975629 0.8006961 0.8828373 0.9252062 0.9950615 1.0514762 1.2801946 1.3352810 1.3724670 1.3798231 1.4005774 1.4727407 1.4916295 1.5842699 1.5986013 1.6174981 1.7484166 1.7549417 1.8428140 1.8440715 1.8560068 1.9567545 1.9607336 1.9683472 1.9775286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43998 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249387 -5.7249368 -3.2487415 -3.2487384 -3.2392713 -3.2392684 -3.2138629 -3.2138615 -1.9852375 -1.9851622 -1.9849050 -1.9848847 -1.9824872 -1.9823516 -1.9798509 -1.9798506 -1.9789260 -1.9788914 -1.9788704 -1.9788616 -1.9769348 -1.9768595 -1.9756885 -1.9755993 -1.9745272 -1.9744247 -1.9729082 -1.9728367 -0.2170554 -0.1447087 -0.0133411 -0.0025508 0.1928075 0.2574191 0.3086485 0.3322470 0.3906294 0.4135598 0.4408674 0.4578950 0.4679429 0.4736174 0.5514806 0.5581533 0.5882979 0.6046270 0.6584841 0.6694722 0.7499099 0.7723911 0.7971685 0.8008676 0.8825819 0.9247557 0.9950506 1.0509740 1.2805178 1.3356972 1.3726881 1.3792599 1.4009391 1.4722944 1.4919828 1.5838002 1.5981870 1.6169381 1.7488232 1.7553481 1.8426028 1.8445312 1.8555957 1.9573194 1.9613497 1.9684064 1.9768555 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44053 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249385 -5.7249366 -3.2487441 -3.2487411 -3.2392710 -3.2392681 -3.2138626 -3.2138613 -1.9852373 -1.9851622 -1.9849041 -1.9848842 -1.9824875 -1.9823523 -1.9798487 -1.9798486 -1.9789264 -1.9788917 -1.9788710 -1.9788626 -1.9769343 -1.9768598 -1.9756873 -1.9755987 -1.9745266 -1.9744251 -1.9729077 -1.9728369 -0.2166211 -0.1448629 -0.0131298 -0.0024296 0.1927925 0.2568926 0.3085862 0.3319430 0.3910519 0.4138528 0.4409527 0.4577847 0.4677146 0.4733936 0.5514976 0.5581125 0.5884107 0.6046043 0.6585650 0.6694638 0.7499815 0.7726301 0.7967757 0.8010372 0.8823295 0.9243057 0.9950423 1.0504737 1.2808423 1.3361133 1.3729074 1.3786975 1.4013003 1.4718490 1.4923369 1.5833308 1.5977752 1.6163806 1.7492303 1.7557544 1.8423879 1.8449926 1.8551845 1.9578802 1.9619667 1.9684710 1.9761884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44108 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249383 -5.7249364 -3.2487468 -3.2487438 -3.2392707 -3.2392678 -3.2138623 -3.2138610 -1.9852372 -1.9851622 -1.9849032 -1.9848837 -1.9824878 -1.9823529 -1.9798466 -1.9798465 -1.9789269 -1.9788919 -1.9788717 -1.9788636 -1.9769338 -1.9768601 -1.9756860 -1.9755980 -1.9745259 -1.9744255 -1.9729073 -1.9728370 -0.2161871 -0.1450194 -0.0129197 -0.0023098 0.1927810 0.2563675 0.3085249 0.3316406 0.3914740 0.4141453 0.4410387 0.4576733 0.4674849 0.4731704 0.5515148 0.5580717 0.5885234 0.6045812 0.6586458 0.6694551 0.7500540 0.7728698 0.7963845 0.8012050 0.8820802 0.9238561 0.9950364 1.0499753 1.2811682 1.3365293 1.3731249 1.3781360 1.4016611 1.4714047 1.4926917 1.5828614 1.5973661 1.6158255 1.7496377 1.7561607 1.8421694 1.8454558 1.8547731 1.9584357 1.9625843 1.9685409 1.9755287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44163 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249381 -5.7249362 -3.2487494 -3.2487464 -3.2392704 -3.2392675 -3.2138621 -3.2138608 -1.9852371 -1.9851622 -1.9849024 -1.9848832 -1.9824881 -1.9823536 -1.9798445 -1.9798444 -1.9789273 -1.9788922 -1.9788724 -1.9788646 -1.9769334 -1.9768604 -1.9756847 -1.9755973 -1.9745252 -1.9744259 -1.9729068 -1.9728372 -0.2157533 -0.1451781 -0.0127107 -0.0021914 0.1927729 0.2558437 0.3084645 0.3313398 0.3918959 0.4144372 0.4411251 0.4575608 0.4672538 0.4729480 0.5515321 0.5580310 0.5886361 0.6045575 0.6587265 0.6694462 0.7501273 0.7731105 0.7959949 0.8013710 0.8818341 0.9234071 0.9950331 1.0494789 1.2814955 1.3369450 1.3733405 1.3775753 1.4020214 1.4709613 1.4930472 1.5823922 1.5969598 1.6152728 1.7500456 1.7565668 1.8419474 1.8459207 1.8543615 1.9589844 1.9632027 1.9686160 1.9748777 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44218 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249379 -5.7249360 -3.2487520 -3.2487490 -3.2392701 -3.2392673 -3.2138618 -3.2138606 -1.9852370 -1.9851622 -1.9849015 -1.9848826 -1.9824884 -1.9823542 -1.9798425 -1.9798423 -1.9789278 -1.9788924 -1.9788731 -1.9788656 -1.9769329 -1.9768606 -1.9756835 -1.9755967 -1.9745246 -1.9744263 -1.9729063 -1.9728374 -0.2153199 -0.1453390 -0.0125028 -0.0020743 0.1927683 0.2553214 0.3084052 0.3310406 0.3923174 0.4147287 0.4412121 0.4574471 0.4670214 0.4727263 0.5515496 0.5579903 0.5887488 0.6045335 0.6588072 0.6694369 0.7502016 0.7733519 0.7956070 0.8015350 0.8815912 0.9229585 0.9950322 1.0489845 1.2818242 1.3373605 1.3735541 1.3770155 1.4023811 1.4705190 1.4934034 1.5819233 1.5965561 1.6147225 1.7504539 1.7569729 1.8417218 1.8463873 1.8539498 1.9595242 1.9638219 1.9686964 1.9742375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44273 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249376 -5.7249358 -3.2487546 -3.2487516 -3.2392698 -3.2392670 -3.2138616 -3.2138604 -1.9852369 -1.9851622 -1.9849007 -1.9848821 -1.9824887 -1.9823548 -1.9798405 -1.9798402 -1.9789282 -1.9788926 -1.9788737 -1.9788665 -1.9769324 -1.9768609 -1.9756823 -1.9755960 -1.9745239 -1.9744267 -1.9729058 -1.9728376 -0.2148869 -0.1455021 -0.0122961 -0.0019586 0.1927671 0.2548004 0.3083470 0.3307430 0.3927386 0.4150196 0.4412997 0.4573322 0.4667877 0.4725053 0.5515672 0.5579496 0.5888615 0.6045089 0.6588879 0.6694273 0.7502767 0.7735942 0.7952206 0.8016970 0.8813515 0.9225104 0.9950338 1.0484920 1.2821543 1.3377759 1.3737658 1.3764565 1.4027403 1.4700778 1.4937604 1.5814544 1.5961553 1.6141748 1.7508625 1.7573788 1.8414927 1.8468556 1.8535380 1.9600525 1.9644418 1.9687819 1.9736108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44328 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249374 -5.7249356 -3.2487572 -3.2487542 -3.2392695 -3.2392667 -3.2138613 -3.2138602 -1.9852368 -1.9851622 -1.9848998 -1.9848815 -1.9824890 -1.9823555 -1.9798385 -1.9798381 -1.9789286 -1.9788928 -1.9788744 -1.9788675 -1.9769320 -1.9768612 -1.9756810 -1.9755954 -1.9745232 -1.9744271 -1.9729053 -1.9728377 -0.2144541 -0.1456675 -0.0120906 -0.0018442 0.1927694 0.2542809 0.3082897 0.3304471 0.3931595 0.4153100 0.4413877 0.4572162 0.4665526 0.4722850 0.5515850 0.5579090 0.5889741 0.6044838 0.6589685 0.6694175 0.7503527 0.7738373 0.7948359 0.8018569 0.8811152 0.9220629 0.9950378 1.0480015 1.2824857 1.3381910 1.3739755 1.3758983 1.4030989 1.4696376 1.4941180 1.5809858 1.5957573 1.6136296 1.7512715 1.7577846 1.8412603 1.8473256 1.8531261 1.9605658 1.9650624 1.9688726 1.9730010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44383 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249372 -5.7249354 -3.2487597 -3.2487567 -3.2392693 -3.2392665 -3.2138610 -3.2138600 -1.9852367 -1.9851623 -1.9848990 -1.9848810 -1.9824893 -1.9823561 -1.9798366 -1.9798360 -1.9789290 -1.9788930 -1.9788750 -1.9788685 -1.9769315 -1.9768615 -1.9756798 -1.9755948 -1.9745226 -1.9744274 -1.9729049 -1.9728379 -0.2140218 -0.1458350 -0.0118862 -0.0017313 0.1927752 0.2537627 0.3082335 0.3301529 0.3935800 0.4155999 0.4414763 0.4570990 0.4663163 0.4720655 0.5516029 0.5578685 0.5890866 0.6044583 0.6590491 0.6694073 0.7504296 0.7740812 0.7944528 0.8020147 0.8808822 0.9216159 0.9950444 1.0475129 1.2828185 1.3386059 1.3741830 1.3753410 1.4034570 1.4691986 1.4944764 1.5805174 1.5953621 1.6130869 1.7516809 1.7581903 1.8410244 1.8477973 1.8527141 1.9610592 1.9656838 1.9689684 1.9724131 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44438 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249370 -5.7249353 -3.2487622 -3.2487592 -3.2392690 -3.2392662 -3.2138608 -3.2138598 -1.9852366 -1.9851624 -1.9848981 -1.9848804 -1.9824896 -1.9823567 -1.9798347 -1.9798340 -1.9789294 -1.9788933 -1.9788757 -1.9788694 -1.9769310 -1.9768617 -1.9756786 -1.9755942 -1.9745219 -1.9744278 -1.9729044 -1.9728381 -0.2135897 -0.1460048 -0.0116829 -0.0016197 0.1927843 0.2532460 0.3081783 0.3298603 0.3940003 0.4158892 0.4415655 0.4569806 0.4660786 0.4718467 0.5516210 0.5578280 0.5891991 0.6044323 0.6591296 0.6693968 0.7505074 0.7743258 0.7940713 0.8021704 0.8806527 0.9211695 0.9950535 1.0470263 1.2831526 1.3390205 1.3743884 1.3747846 1.4038144 1.4687607 1.4948355 1.5800492 1.5949699 1.6125468 1.7520906 1.7585958 1.8407852 1.8482707 1.8523019 1.9615261 1.9663058 1.9690692 1.9718537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44493 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249368 -5.7249351 -3.2487647 -3.2487617 -3.2392687 -3.2392660 -3.2138605 -3.2138596 -1.9852365 -1.9851624 -1.9848973 -1.9848798 -1.9824899 -1.9823573 -1.9798328 -1.9798320 -1.9789298 -1.9788935 -1.9788763 -1.9788704 -1.9769306 -1.9768620 -1.9756774 -1.9755935 -1.9745212 -1.9744282 -1.9729039 -1.9728383 -0.2131580 -0.1461767 -0.0114809 -0.0015095 0.1927969 0.2527307 0.3081242 0.3295693 0.3944201 0.4161779 0.4416552 0.4568610 0.4658397 0.4716286 0.5516392 0.5577876 0.5893115 0.6044058 0.6592101 0.6693860 0.7505861 0.7745713 0.7936915 0.8023238 0.8804268 0.9207237 0.9950650 1.0465416 1.2834881 1.3394348 1.3742290 1.3745916 1.4041711 1.4683241 1.4951954 1.5795811 1.5945806 1.6120093 1.7525006 1.7590011 1.8405428 1.8487458 1.8518898 1.9619572 1.9669286 1.9691751 1.9713319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44548 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249366 -5.7249349 -3.2487671 -3.2487642 -3.2392684 -3.2392657 -3.2138603 -3.2138594 -1.9852364 -1.9851625 -1.9848965 -1.9848792 -1.9824901 -1.9823579 -1.9798309 -1.9798300 -1.9789302 -1.9788937 -1.9788769 -1.9788713 -1.9769301 -1.9768623 -1.9756762 -1.9755929 -1.9745206 -1.9744286 -1.9729034 -1.9728385 -0.2127267 -0.1463508 -0.0112801 -0.0014007 0.1928130 0.2522169 0.3080712 0.3292800 0.3948396 0.4164662 0.4417454 0.4567402 0.4655995 0.4714112 0.5516576 0.5577472 0.5894238 0.6043789 0.6592904 0.6693748 0.7506657 0.7748174 0.7933132 0.8024749 0.8802043 0.9202784 0.9950790 1.0460590 1.2838250 1.3398489 1.3736743 1.3747926 1.4045272 1.4678886 1.4955559 1.5791133 1.5941943 1.6114745 1.7529109 1.7594062 1.8402971 1.8492226 1.8514775 1.9623402 1.9675521 1.9692859 1.9708601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44604 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249364 -5.7249347 -3.2487696 -3.2487666 -3.2392681 -3.2392654 -3.2138600 -3.2138592 -1.9852363 -1.9851627 -1.9848956 -1.9848787 -1.9824904 -1.9823585 -1.9798290 -1.9798280 -1.9789306 -1.9788938 -1.9788776 -1.9788723 -1.9769296 -1.9768626 -1.9756750 -1.9755923 -1.9745199 -1.9744290 -1.9729029 -1.9728387 -0.2122958 -0.1465271 -0.0110804 -0.0012933 0.1928325 0.2517045 0.3080192 0.3289924 0.3952588 0.4167538 0.4418361 0.4566181 0.4653581 0.4711945 0.5516762 0.5577068 0.5895360 0.6043514 0.6593708 0.6693634 0.7507463 0.7750644 0.7929367 0.8026237 0.8799856 0.9198338 0.9950956 1.0455783 1.2841632 1.3402627 1.3731204 1.3749912 1.4048825 1.4674544 1.4959172 1.5786457 1.5938110 1.6109423 1.7533215 1.7598111 1.8400483 1.8497010 1.8510652 1.9626588 1.9681763 1.9694017 1.9704547 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44659 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249362 -5.7249345 -3.2487720 -3.2487690 -3.2392678 -3.2392652 -3.2138598 -3.2138590 -1.9852362 -1.9851628 -1.9848948 -1.9848781 -1.9824906 -1.9823591 -1.9798271 -1.9798260 -1.9789310 -1.9788940 -1.9788782 -1.9788732 -1.9769292 -1.9768629 -1.9756739 -1.9755917 -1.9745192 -1.9744294 -1.9729025 -1.9728388 -0.2118652 -0.1467056 -0.0108820 -0.0011873 0.1928554 0.2511936 0.3079684 0.3287065 0.3956776 0.4170410 0.4419274 0.4564948 0.4651155 0.4709786 0.5516949 0.5576666 0.5896481 0.6043235 0.6594510 0.6693516 0.7508277 0.7753120 0.7925618 0.8027700 0.8797705 0.9193898 0.9951146 1.0450996 1.2845028 1.3406762 1.3725674 1.3751875 1.4052372 1.4670215 1.4962791 1.5781783 1.5934308 1.6104128 1.7537324 1.7602158 1.8397964 1.8501810 1.8506529 1.9628931 1.9688012 1.9695225 1.9701354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44714 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249360 -5.7249343 -3.2487744 -3.2487714 -3.2392676 -3.2392650 -3.2138595 -3.2138588 -1.9852361 -1.9851629 -1.9848940 -1.9848775 -1.9824909 -1.9823597 -1.9798253 -1.9798241 -1.9789313 -1.9788942 -1.9788788 -1.9788741 -1.9769287 -1.9768631 -1.9756727 -1.9755912 -1.9745186 -1.9744298 -1.9729020 -1.9728390 -0.2114351 -0.1468863 -0.0106847 -0.0010827 0.1928817 0.2506842 0.3079186 0.3284223 0.3960961 0.4173275 0.4420192 0.4563703 0.4648717 0.4707634 0.5517137 0.5576263 0.5897602 0.6042951 0.6595312 0.6693395 0.7509102 0.7755603 0.7921885 0.8029139 0.8795591 0.9189464 0.9951361 1.0446229 1.2848437 1.3410894 1.3720153 1.3753814 1.4055911 1.4665898 1.4966418 1.5777112 1.5930537 1.6098861 1.7541435 1.7606203 1.8395414 1.8502406 1.8506628 1.9630226 1.9694268 1.9696480 1.9699230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44769 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249358 -5.7249342 -3.2487768 -3.2487738 -3.2392673 -3.2392647 -3.2138593 -3.2138586 -1.9852360 -1.9851630 -1.9848932 -1.9848769 -1.9824911 -1.9823603 -1.9798235 -1.9798222 -1.9789317 -1.9788944 -1.9788794 -1.9788750 -1.9769282 -1.9768634 -1.9756715 -1.9755906 -1.9745179 -1.9744302 -1.9729015 -1.9728392 -0.2110053 -0.1470691 -0.0104887 -0.0009796 0.1929114 0.2501763 0.3078700 0.3281398 0.3965142 0.4176135 0.4421116 0.4562445 0.4646267 0.4705490 0.5517327 0.5575862 0.5898721 0.6042661 0.6596113 0.6693270 0.7509935 0.7758094 0.7918169 0.8030552 0.8793516 0.9185036 0.9951601 1.0441482 1.2851860 1.3415022 1.3714640 1.3755728 1.4059442 1.4661596 1.4970052 1.5772443 1.5926797 1.6093622 1.7545549 1.7610245 1.8392834 1.8498283 1.8511461 1.9630310 1.9697785 1.9698334 1.9700531 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44824 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249356 -5.7249340 -3.2487791 -3.2487762 -3.2392670 -3.2392645 -3.2138591 -3.2138584 -1.9852359 -1.9851632 -1.9848924 -1.9848762 -1.9824914 -1.9823608 -1.9798217 -1.9798203 -1.9789321 -1.9788945 -1.9788800 -1.9788759 -1.9769278 -1.9768637 -1.9756704 -1.9755900 -1.9745172 -1.9744306 -1.9729010 -1.9728394 -0.2105759 -0.1472541 -0.0102939 -0.0008779 0.1929446 0.2496698 0.3078225 0.3278590 0.3969319 0.4178989 0.4422045 0.4561174 0.4643806 0.4703352 0.5517518 0.5575461 0.5899839 0.6042367 0.6596913 0.6693142 0.7510778 0.7760591 0.7914469 0.8031939 0.8791480 0.9180616 0.9951867 1.0436755 1.2855296 1.3419147 1.3709137 1.3757616 1.4062965 1.4657306 1.4973693 1.5767776 1.5923090 1.6088410 1.7549665 1.7614284 1.8390225 1.8494160 1.8516311 1.9629131 1.9698721 1.9699137 1.9706800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44879 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249354 -5.7249338 -3.2487814 -3.2487785 -3.2392667 -3.2392642 -3.2138588 -3.2138582 -1.9852357 -1.9851634 -1.9848916 -1.9848756 -1.9824916 -1.9823614 -1.9798200 -1.9798184 -1.9789324 -1.9788947 -1.9788806 -1.9788768 -1.9769273 -1.9768640 -1.9756692 -1.9755895 -1.9745166 -1.9744310 -1.9729006 -1.9728396 -0.2101469 -0.1474413 -0.0101003 -0.0007776 0.1929811 0.2491648 0.3077761 0.3275799 0.3973492 0.4181838 0.4422979 0.4559890 0.4641333 0.4701222 0.5517711 0.5575060 0.5900956 0.6042069 0.6597712 0.6693011 0.7511631 0.7763095 0.7910787 0.8033299 0.8789483 0.9176202 0.9952157 1.0432048 1.2858745 1.3423268 1.3703642 1.3759479 1.4066480 1.4653031 1.4977342 1.5763112 1.5919415 1.6083227 1.7553783 1.7618320 1.8387587 1.8490037 1.8521177 1.9626769 1.9700309 1.9700536 1.9713076 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44934 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249353 -5.7249336 -3.2487837 -3.2487808 -3.2392665 -3.2392640 -3.2138586 -3.2138580 -1.9852356 -1.9851635 -1.9848908 -1.9848750 -1.9824918 -1.9823620 -1.9798182 -1.9798165 -1.9789327 -1.9788949 -1.9788812 -1.9788777 -1.9769268 -1.9768643 -1.9756681 -1.9755889 -1.9745159 -1.9744314 -1.9729001 -1.9728398 -0.2097184 -0.1476306 -0.0099080 -0.0006788 0.1930211 0.2486614 0.3077309 0.3273026 0.3977662 0.4184680 0.4423919 0.4558593 0.4638849 0.4699099 0.5517906 0.5574661 0.5902071 0.6041765 0.6598510 0.6692876 0.7512494 0.7765605 0.7907120 0.8034633 0.8787527 0.9171796 0.9952472 1.0427361 1.2862208 1.3427386 1.3698155 1.3761316 1.4069986 1.4648770 1.4980997 1.5758450 1.5915773 1.6078072 1.7557903 1.7622353 1.8384921 1.8485915 1.8526059 1.9623401 1.9701982 1.9702922 1.9719359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44989 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249351 -5.7249335 -3.2487860 -3.2487831 -3.2392662 -3.2392638 -3.2138584 -3.2138578 -1.9852355 -1.9851637 -1.9848901 -1.9848744 -1.9824920 -1.9823625 -1.9798165 -1.9798147 -1.9789331 -1.9788950 -1.9788818 -1.9788786 -1.9769264 -1.9768645 -1.9756670 -1.9755884 -1.9745152 -1.9744318 -1.9728996 -1.9728400 -0.2092903 -0.1478221 -0.0097169 -0.0005814 0.1930645 0.2481595 0.3076868 0.3270270 0.3981828 0.4187517 0.4424864 0.4557283 0.4636355 0.4696984 0.5518101 0.5574261 0.5903185 0.6041456 0.6599307 0.6692738 0.7513366 0.7768122 0.7903471 0.8035938 0.8785611 0.9167396 0.9952813 1.0422695 1.2865684 1.3431499 1.3692678 1.3763125 1.4073483 1.4644523 1.4984659 1.5753791 1.5912164 1.6072946 1.7562024 1.7626382 1.8382228 1.8481794 1.8530958 1.9619235 1.9703476 1.9706353 1.9725649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45044 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249349 -5.7249333 -3.2487882 -3.2487853 -3.2392660 -3.2392635 -3.2138581 -3.2138577 -1.9852354 -1.9851639 -1.9848893 -1.9848738 -1.9824923 -1.9823631 -1.9798148 -1.9798129 -1.9789334 -1.9788952 -1.9788824 -1.9788795 -1.9769259 -1.9768648 -1.9756659 -1.9755878 -1.9745146 -1.9744322 -1.9728992 -1.9728402 -0.2088626 -0.1480157 -0.0095271 -0.0004855 0.1931112 0.2476591 0.3076439 0.3267531 0.3985989 0.4190348 0.4425815 0.4555959 0.4633849 0.4694875 0.5518299 0.5573863 0.5904298 0.6041143 0.6600103 0.6692596 0.7514248 0.7770644 0.7899838 0.8037215 0.8783736 0.9163004 0.9953178 1.0418048 1.2869174 1.3435608 1.3687209 1.3764907 1.4076972 1.4640292 1.4988329 1.5749134 1.5908588 1.6067850 1.7566147 1.7630408 1.8379507 1.8477673 1.8535872 1.9614461 1.9705015 1.9710410 1.9731945 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45099 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249347 -5.7249331 -3.2487904 -3.2487876 -3.2392657 -3.2392633 -3.2138579 -3.2138575 -1.9852353 -1.9851641 -1.9848885 -1.9848731 -1.9824925 -1.9823636 -1.9798131 -1.9798110 -1.9789337 -1.9788953 -1.9788829 -1.9788803 -1.9769254 -1.9768651 -1.9756647 -1.9755873 -1.9745139 -1.9744325 -1.9728987 -1.9728403 -0.2084353 -0.1482115 -0.0093385 -0.0003910 0.1931613 0.2471603 0.3076022 0.3264810 0.3990147 0.4193173 0.4426771 0.4554621 0.4631334 0.4692774 0.5518498 0.5573465 0.5905409 0.6040824 0.6600898 0.6692450 0.7515140 0.7773173 0.7896222 0.8038463 0.8781904 0.9158619 0.9953569 1.0413422 1.2872676 1.3439713 1.3681749 1.3766661 1.4080451 1.4636075 1.4992005 1.5744480 1.5905047 1.6062783 1.7570271 1.7634430 1.8376761 1.8473554 1.8540802 1.9609233 1.9706600 1.9714939 1.9738248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45154 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249345 -5.7249330 -3.2487926 -3.2487898 -3.2392654 -3.2392631 -3.2138577 -3.2138573 -1.9852352 -1.9851643 -1.9848878 -1.9848725 -1.9824927 -1.9823642 -1.9798114 -1.9798093 -1.9789340 -1.9788954 -1.9788835 -1.9788812 -1.9769250 -1.9768654 -1.9756636 -1.9755868 -1.9745132 -1.9744329 -1.9728982 -1.9728405 -0.2080085 -0.1484094 -0.0091513 -0.0002980 0.1932148 0.2466630 0.3075617 0.3262106 0.3994301 0.4195992 0.4427732 0.4553270 0.4628808 0.4690681 0.5518698 0.5573067 0.5906519 0.6040501 0.6601692 0.6692301 0.7516042 0.7775708 0.7892623 0.8039682 0.8780114 0.9154243 0.9953984 1.0408817 1.2876192 1.3443814 1.3676298 1.3768386 1.4083921 1.4631874 1.4995689 1.5739829 1.5901540 1.6057746 1.7574396 1.7638448 1.8373988 1.8469435 1.8545749 1.9603668 1.9708230 1.9719824 1.9744557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45209 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249343 -5.7249328 -3.2487948 -3.2487919 -3.2392652 -3.2392628 -3.2138575 -3.2138571 -1.9852350 -1.9851645 -1.9848870 -1.9848718 -1.9824929 -1.9823647 -1.9798098 -1.9798075 -1.9789343 -1.9788956 -1.9788841 -1.9788820 -1.9769245 -1.9768657 -1.9756625 -1.9755863 -1.9745126 -1.9744333 -1.9728977 -1.9728407 -0.2075822 -0.1486094 -0.0089652 -0.0002065 0.1932717 0.2461673 0.3075224 0.3259420 0.3998451 0.4198806 0.4428699 0.4551904 0.4626272 0.4688594 0.5518899 0.5572671 0.5907626 0.6040172 0.6602485 0.6692148 0.7516954 0.7778248 0.7889041 0.8040870 0.8778367 0.9149874 0.9954425 1.0404232 1.2879721 1.3447909 1.3670856 1.3770082 1.4087381 1.4627689 1.4999379 1.5735181 1.5898069 1.6052739 1.7578522 1.7642462 1.8371191 1.8465318 1.8550711 1.9597850 1.9709905 1.9724980 1.9750872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45264 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249342 -5.7249326 -3.2487970 -3.2487941 -3.2392649 -3.2392626 -3.2138572 -3.2138569 -1.9852349 -1.9851648 -1.9848863 -1.9848712 -1.9824930 -1.9823652 -1.9798081 -1.9798058 -1.9789346 -1.9788957 -1.9788846 -1.9788829 -1.9769240 -1.9768660 -1.9756615 -1.9755858 -1.9745119 -1.9744337 -1.9728973 -1.9728409 -0.2071563 -0.1488115 -0.0087805 -0.0001164 0.1933320 0.2456731 0.3074843 0.3256751 0.4002597 0.4201613 0.4429671 0.4550524 0.4623727 0.4686515 0.5519102 0.5572275 0.5908733 0.6039839 0.6603277 0.6691992 0.7517876 0.7780794 0.7885475 0.8042027 0.8776664 0.9145513 0.9954891 1.0399667 1.2883263 1.3452000 1.3665423 1.3771748 1.4090831 1.4623520 1.5003077 1.5730535 1.5894632 1.6047763 1.7582649 1.7646471 1.8368369 1.8461203 1.8555688 1.9591841 1.9711625 1.9730346 1.9757194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45319 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249340 -5.7249325 -3.2487991 -3.2487962 -3.2392647 -3.2392624 -3.2138570 -3.2138568 -1.9852348 -1.9851650 -1.9848856 -1.9848706 -1.9824932 -1.9823657 -1.9798065 -1.9798040 -1.9789348 -1.9788958 -1.9788852 -1.9788837 -1.9769236 -1.9768662 -1.9756604 -1.9755853 -1.9745113 -1.9744341 -1.9728968 -1.9728411 -0.2067308 -0.1490158 -0.0085971 -0.0000278 0.1933956 0.2451805 0.3074474 0.3254101 0.4006738 0.4204414 0.4430648 0.4549130 0.4621172 0.4684443 0.5519307 0.5571879 0.5909837 0.6039500 0.6604068 0.6691832 0.7518809 0.7783346 0.7881927 0.8043153 0.8775005 0.9141160 0.9955382 1.0395122 1.2886818 1.3456086 1.3659999 1.3773384 1.4094271 1.4619367 1.5006782 1.5725892 1.5891232 1.6042818 1.7586776 1.7650476 1.8365524 1.8457089 1.8560682 1.9585687 1.9713389 1.9735876 1.9763522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45374 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249338 -5.7249323 -3.2488012 -3.2487983 -3.2392645 -3.2392622 -3.2138568 -3.2138566 -1.9852347 -1.9851652 -1.9848848 -1.9848699 -1.9824934 -1.9823663 -1.9798049 -1.9798023 -1.9789351 -1.9788959 -1.9788858 -1.9788845 -1.9769231 -1.9768665 -1.9756593 -1.9755848 -1.9745106 -1.9744345 -1.9728963 -1.9728413 -0.2063059 -0.1492222 -0.0084149 0.0000593 0.1934626 0.2446896 0.3074118 0.3251468 0.4010875 0.4207209 0.4431631 0.4547720 0.4618609 0.4682379 0.5519513 0.5571484 0.5910940 0.6039157 0.6604857 0.6691668 0.7519751 0.7785902 0.7878395 0.8044246 0.8773392 0.9136816 0.9955898 1.0390599 1.2890387 1.3460167 1.3654584 1.3774989 1.4097700 1.4615231 1.5010493 1.5721253 1.5887867 1.6037905 1.7590904 1.7654475 1.8362655 1.8452977 1.8565691 1.9579420 1.9715196 1.9741536 1.9769856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45430 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249336 -5.7249322 -3.2488033 -3.2488004 -3.2392642 -3.2392620 -3.2138566 -3.2138564 -1.9852345 -1.9851655 -1.9848841 -1.9848693 -1.9824936 -1.9823668 -1.9798034 -1.9798007 -1.9789354 -1.9788960 -1.9788863 -1.9788853 -1.9769226 -1.9768668 -1.9756583 -1.9755843 -1.9745099 -1.9744349 -1.9728959 -1.9728415 -0.2058814 -0.1494306 -0.0082341 0.0001448 0.1935329 0.2442002 0.3073774 0.3248853 0.4015008 0.4209998 0.4432619 0.4546296 0.4616037 0.4680322 0.5519720 0.5571090 0.5912040 0.6038809 0.6605645 0.6691501 0.7520704 0.7788464 0.7874881 0.8045307 0.8771824 0.9132480 0.9956439 1.0386096 1.2893968 1.3464242 1.3649177 1.3776562 1.4101119 1.4611112 1.5014212 1.5716616 1.5884539 1.6033022 1.7595031 1.7658469 1.8359764 1.8448868 1.8570715 1.9573066 1.9717046 1.9747302 1.9776196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45485 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249335 -5.7249320 -3.2488053 -3.2488025 -3.2392640 -3.2392618 -3.2138564 -3.2138563 -1.9852344 -1.9851657 -1.9848834 -1.9848686 -1.9824937 -1.9823673 -1.9798018 -1.9797990 -1.9789356 -1.9788961 -1.9788868 -1.9788861 -1.9769222 -1.9768671 -1.9756572 -1.9755838 -1.9745093 -1.9744353 -1.9728954 -1.9728417 -0.2054575 -0.1496412 -0.0080546 0.0002289 0.1936065 0.2437124 0.3073442 0.3246256 0.4019137 0.4212781 0.4433613 0.4544856 0.4613457 0.4678272 0.5519929 0.5570697 0.5913139 0.6038455 0.6606431 0.6691329 0.7521668 0.7791030 0.7871383 0.8046335 0.8770303 0.9128153 0.9957005 1.0381613 1.2897563 1.3468311 1.3643780 1.3778102 1.4104527 1.4607010 1.5017938 1.5711982 1.5881249 1.6028172 1.7599159 1.7662458 1.8356852 1.8444760 1.8575755 1.9566642 1.9718940 1.9753156 1.9782543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45540 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249333 -5.7249319 -3.2488073 -3.2488045 -3.2392637 -3.2392616 -3.2138561 -3.2138561 -1.9852343 -1.9851660 -1.9848827 -1.9848680 -1.9824939 -1.9823678 -1.9798003 -1.9797974 -1.9789359 -1.9788962 -1.9788874 -1.9788869 -1.9769217 -1.9768674 -1.9756562 -1.9755834 -1.9745086 -1.9744357 -1.9728950 -1.9728419 -0.2050340 -0.1498538 -0.0078763 0.0003115 0.1936835 0.2432263 0.3073123 0.3243676 0.4023261 0.4215557 0.4434612 0.4543400 0.4610869 0.4676229 0.5520140 0.5570304 0.5914236 0.6038097 0.6607217 0.6691154 0.7522642 0.7793601 0.7867902 0.8047329 0.8768828 0.9123835 0.9957597 1.0377151 1.2901170 1.3472375 1.3638392 1.3779610 1.4107924 1.4602925 1.5021670 1.5707351 1.5877995 1.6023354 1.7603285 1.7666441 1.8353918 1.8440656 1.8580811 1.9560164 1.9720875 1.9759082 1.9788895 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45595 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249331 -5.7249317 -3.2488093 -3.2488065 -3.2392635 -3.2392613 -3.2138559 -3.2138559 -1.9852341 -1.9851663 -1.9848820 -1.9848673 -1.9824941 -1.9823683 -1.9797988 -1.9797957 -1.9789361 -1.9788963 -1.9788879 -1.9788877 -1.9769212 -1.9768677 -1.9756551 -1.9755829 -1.9745079 -1.9744361 -1.9728945 -1.9728421 -0.2046111 -0.1500685 -0.0076995 0.0003926 0.1937639 0.2427418 0.3072817 0.3241115 0.4027381 0.4218327 0.4435616 0.4541928 0.4608273 0.4674194 0.5520351 0.5569912 0.5915330 0.6037733 0.6608000 0.6690975 0.7523627 0.7796177 0.7864439 0.8048289 0.8767401 0.9119526 0.9958213 1.0372710 1.2904790 1.3476432 1.3633013 1.3781085 1.4111310 1.4598859 1.5025410 1.5702724 1.5874780 1.6018569 1.7607411 1.7670417 1.8350965 1.8436554 1.8585881 1.9553642 1.9722853 1.9765071 1.9795254 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45650 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249330 -5.7249316 -3.2488113 -3.2488085 -3.2392633 -3.2392611 -3.2138558 -3.2138557 -1.9852340 -1.9851665 -1.9848813 -1.9848667 -1.9824942 -1.9823687 -1.9797973 -1.9797941 -1.9789363 -1.9788964 -1.9788885 -1.9788884 -1.9769208 -1.9768680 -1.9756541 -1.9755825 -1.9745073 -1.9744365 -1.9728940 -1.9728423 -0.2041886 -0.1502853 -0.0075239 0.0004721 0.1938475 0.2422589 0.3072524 0.3238573 0.4031497 0.4221091 0.4436626 0.4540440 0.4605670 0.4672166 0.5520565 0.5569521 0.5916422 0.6037365 0.6608783 0.6690792 0.7524622 0.7798757 0.7860993 0.8049214 0.8766021 0.9115226 0.9958855 1.0368290 1.2908424 1.3480483 1.3627643 1.3782526 1.4114684 1.4594810 1.5029156 1.5698099 1.5871603 1.6013817 1.7611537 1.7674387 1.8347992 1.8432455 1.8590967 1.9547085 1.9724871 1.9771112 1.9801618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45705 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249328 -5.7249314 -3.2488133 -3.2488105 -3.2392630 -3.2392609 -3.2138556 -3.2138555 -1.9852339 -1.9851668 -1.9848806 -1.9848660 -1.9824943 -1.9823692 -1.9797958 -1.9797926 -1.9789366 -1.9788965 -1.9788893 -1.9788889 -1.9769203 -1.9768682 -1.9756531 -1.9755820 -1.9745066 -1.9744369 -1.9728936 -1.9728425 -0.2037667 -0.1505042 -0.0073497 0.0005502 0.1939345 0.2417777 0.3072244 0.3236048 0.4035607 0.4223849 0.4437641 0.4538935 0.4603061 0.4670145 0.5520779 0.5569130 0.5917513 0.6036992 0.6609563 0.6690605 0.7525628 0.7801341 0.7857563 0.8050103 0.8764691 0.9110936 0.9959522 1.0363891 1.2912070 1.3484528 1.3622282 1.3783932 1.4118047 1.4590780 1.5032910 1.5693478 1.5868465 1.6009098 1.7615661 1.7678350 1.8345000 1.8428359 1.8596068 1.9540500 1.9726931 1.9777199 1.9807988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45760 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249327 -5.7249313 -3.2488152 -3.2488124 -3.2392628 -3.2392607 -3.2138555 -3.2138553 -1.9852337 -1.9851671 -1.9848799 -1.9848654 -1.9824945 -1.9823697 -1.9797944 -1.9797910 -1.9789368 -1.9788966 -1.9788901 -1.9788894 -1.9769198 -1.9768685 -1.9756521 -1.9755816 -1.9745060 -1.9744373 -1.9728931 -1.9728427 -0.2033453 -0.1507251 -0.0071768 0.0006267 0.1940248 0.2412982 0.3071977 0.3233541 0.4039714 0.4226600 0.4438662 0.4537413 0.4600445 0.4668132 0.5520995 0.5568741 0.5918601 0.6036613 0.6610343 0.6690414 0.7526645 0.7803930 0.7854151 0.8050956 0.8763409 0.9106656 0.9960214 1.0359512 1.2915729 1.3488566 1.3616930 1.3785303 1.4121397 1.4586769 1.5036670 1.5688860 1.5865366 1.6004413 1.7619783 1.7682305 1.8341991 1.8424267 1.8601184 1.9533893 1.9729032 1.9783326 1.9814363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45815 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249325 -5.7249311 -3.2488171 -3.2488143 -3.2392626 -3.2392606 -3.2138553 -3.2138551 -1.9852336 -1.9851674 -1.9848793 -1.9848647 -1.9824946 -1.9823702 -1.9797929 -1.9797895 -1.9789370 -1.9788966 -1.9788908 -1.9788900 -1.9769194 -1.9768688 -1.9756511 -1.9755812 -1.9745053 -1.9744377 -1.9728927 -1.9728429 -0.2029245 -0.1509481 -0.0070053 0.0007016 0.1941184 0.2408203 0.3071723 0.3231053 0.4043815 0.4229345 0.4439688 0.4535874 0.4597824 0.4666126 0.5521212 0.5568351 0.5919686 0.6036229 0.6611120 0.6690219 0.7527673 0.7806522 0.7850756 0.8051773 0.8762177 0.9102385 0.9960932 1.0355155 1.2919401 1.3492597 1.3611587 1.3786638 1.4124736 1.4582777 1.5040438 1.5684245 1.5862307 1.5999763 1.7623904 1.7686253 1.8338964 1.8420178 1.8606316 1.9527268 1.9731173 1.9789489 1.9820745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45870 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249323 -5.7249310 -3.2488190 -3.2488162 -3.2392624 -3.2392604 -3.2138552 -3.2138549 -1.9852334 -1.9851677 -1.9848786 -1.9848641 -1.9824947 -1.9823706 -1.9797915 -1.9797879 -1.9789372 -1.9788967 -1.9788916 -1.9788905 -1.9769189 -1.9768691 -1.9756501 -1.9755808 -1.9745046 -1.9744381 -1.9728922 -1.9728431 -0.2025042 -0.1511731 -0.0068352 0.0007751 0.1942152 0.2403441 0.3071483 0.3228583 0.4047912 0.4232084 0.4440720 0.4534316 0.4595197 0.4664127 0.5521431 0.5567963 0.5920769 0.6035841 0.6611896 0.6690020 0.7528712 0.7809117 0.7847378 0.8052553 0.8760995 0.9098124 0.9961674 1.0350818 1.2923086 1.3496620 1.3606254 1.3787936 1.4128062 1.4578804 1.5044212 1.5679634 1.5859288 1.5995146 1.7628023 1.7690193 1.8335921 1.8416094 1.8611462 1.9520628 1.9733353 1.9795685 1.9827131 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45925 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249322 -5.7249308 -3.2488208 -3.2488181 -3.2392621 -3.2392602 -3.2138550 -3.2138547 -1.9852333 -1.9851680 -1.9848780 -1.9848634 -1.9824949 -1.9823711 -1.9797902 -1.9797864 -1.9789374 -1.9788968 -1.9788923 -1.9788910 -1.9769184 -1.9768694 -1.9756491 -1.9755803 -1.9745040 -1.9744385 -1.9728917 -1.9728433 -0.2020845 -0.1514002 -0.0066664 0.0008470 0.1943154 0.2398696 0.3071256 0.3226132 0.4052004 0.4234816 0.4441757 0.4532740 0.4592565 0.4662135 0.5521651 0.5567575 0.5921850 0.6035447 0.6612670 0.6689817 0.7529762 0.7811716 0.7844018 0.8053295 0.8759864 0.9093874 0.9962442 1.0346503 1.2926783 1.3500637 1.3600930 1.3789198 1.4131376 1.4574850 1.5047993 1.5675026 1.5856309 1.5990565 1.7632139 1.7694125 1.8332862 1.8412013 1.8616623 1.9513977 1.9735573 1.9801909 1.9833524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2942.055 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45980 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249320 -5.7249305 -3.2488227 -3.2488182 -3.2392616 -3.2392600 -3.2138548 -3.2138545 -1.9852296 -1.9851477 -1.9848530 -1.9848492 -1.9824050 -1.9823715 -1.9797828 -1.9797713 -1.9789372 -1.9788946 -1.9788734 -1.9788617 -1.9769134 -1.9768695 -1.9756453 -1.9755741 -1.9744841 -1.9744373 -1.9728882 -1.9728318 -0.2016653 -0.1516290 -0.0064989 0.0009175 0.1944188 0.2393970 0.3071043 0.3223711 0.4056092 0.4237546 0.4442855 0.4531146 0.4589930 0.4660151 0.5521877 0.5567218 0.5922929 0.6035078 0.6613517 0.6689612 0.7530845 0.7814319 0.7840677 0.8054114 0.8758802 0.9089635 0.9963235 1.0342210 1.2930496 1.3504645 1.3595629 1.3790428 1.4134679 1.4570917 1.5051783 1.5670424 1.5853385 1.5986019 1.7636255 1.7698048 1.8329824 1.8407940 1.8621803 1.9507329 1.9737948 1.9808552 1.9840016 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46035 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249319 -5.7249304 -3.2488245 -3.2488200 -3.2392614 -3.2392598 -3.2138546 -3.2138543 -1.9852295 -1.9851479 -1.9848523 -1.9848487 -1.9824053 -1.9823719 -1.9797815 -1.9797698 -1.9789374 -1.9788947 -1.9788741 -1.9788623 -1.9769130 -1.9768698 -1.9756443 -1.9755737 -1.9744835 -1.9744377 -1.9728877 -1.9728321 -0.2012467 -0.1518601 -0.0063329 0.0009863 0.1945256 0.2389259 0.3070843 0.3221297 0.4060174 0.4240265 0.4443903 0.4529532 0.4587291 0.4658174 0.5522100 0.5566831 0.5924005 0.6034674 0.6614288 0.6689401 0.7531918 0.7816924 0.7837351 0.8054780 0.8757773 0.9085405 0.9964053 1.0337937 1.2934219 1.3508646 1.3590323 1.3791614 1.4137967 1.4567003 1.5055578 1.5665823 1.5850489 1.5981508 1.7640366 1.7701962 1.8326736 1.8403869 1.8626993 1.9500664 1.9740246 1.9814825 1.9846419 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46090 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249317 -5.7249302 -3.2488262 -3.2488218 -3.2392612 -3.2392596 -3.2138545 -3.2138541 -1.9852293 -1.9851482 -1.9848517 -1.9848482 -1.9824056 -1.9823724 -1.9797801 -1.9797684 -1.9789376 -1.9788947 -1.9788749 -1.9788628 -1.9769126 -1.9768701 -1.9756434 -1.9755733 -1.9744829 -1.9744381 -1.9728873 -1.9728323 -0.2008287 -0.1520932 -0.0061682 0.0010535 0.1946355 0.2384566 0.3070657 0.3218901 0.4064252 0.4242978 0.4444956 0.4527898 0.4584649 0.4656205 0.5522324 0.5566445 0.5925078 0.6034265 0.6615057 0.6689186 0.7533001 0.7819532 0.7834042 0.8055407 0.8756796 0.9081187 0.9964896 1.0333685 1.2937955 1.3512638 1.3585026 1.3792762 1.4141243 1.4563110 1.5059380 1.5661226 1.5847634 1.5977033 1.7644473 1.7705866 1.8323635 1.8399803 1.8632199 1.9493993 1.9742582 1.9821121 1.9852828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46145 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249316 -5.7249302 -3.2488280 -3.2488243 -3.2392612 -3.2392599 -3.2138561 -3.2138544 -1.9852360 -1.9851600 -1.9848514 -1.9848498 -1.9824069 -1.9823902 -1.9797800 -1.9797694 -1.9789511 -1.9789367 -1.9789122 -1.9788634 -1.9769213 -1.9768893 -1.9756426 -1.9755732 -1.9745198 -1.9744486 -1.9728896 -1.9728394 -0.2004118 -0.1523287 -0.0060057 0.0011190 0.1947487 0.2379885 0.3070475 0.3216522 0.4068322 0.4245679 0.4446010 0.4526237 0.4582000 0.4654216 0.5522476 0.5566060 0.5926120 0.6033698 0.6615818 0.6688937 0.7534066 0.7822139 0.7830747 0.8055986 0.8755872 0.9076929 0.9965760 1.0329449 1.2941703 1.3516615 1.3579700 1.3793849 1.4144501 1.4559138 1.5063189 1.5656627 1.5844817 1.5972566 1.7648509 1.7709753 1.8320514 1.8395731 1.8637394 1.9487249 1.9744954 1.9827418 1.9859240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46200 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249314 -5.7249301 -3.2488298 -3.2488260 -3.2392610 -3.2392598 -3.2138560 -3.2138542 -1.9852358 -1.9851602 -1.9848508 -1.9848494 -1.9824071 -1.9823906 -1.9797787 -1.9797680 -1.9789513 -1.9789367 -1.9789130 -1.9788639 -1.9769208 -1.9768897 -1.9756417 -1.9755728 -1.9745193 -1.9744490 -1.9728891 -1.9728396 -0.1999950 -0.1525658 -0.0058439 0.0011831 0.1948652 0.2375226 0.3070317 0.3214163 0.4072389 0.4248378 0.4447074 0.4524561 0.4579354 0.4652261 0.5522704 0.5565675 0.5927188 0.6033278 0.6616583 0.6688713 0.7535172 0.7824752 0.7827473 0.8056533 0.8755001 0.9072733 0.9966654 1.0325239 1.2945464 1.3520590 1.3574422 1.3794917 1.4147750 1.4555286 1.5067004 1.5652036 1.5842047 1.5968164 1.7652610 1.7713636 1.8317389 1.8391675 1.8642629 1.9480574 1.9747365 1.9833754 1.9865658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46256 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249313 -5.7249299 -3.2488315 -3.2488277 -3.2392608 -3.2392596 -3.2138558 -3.2138541 -1.9852357 -1.9851605 -1.9848502 -1.9848489 -1.9824074 -1.9823910 -1.9797774 -1.9797666 -1.9789514 -1.9789368 -1.9789138 -1.9788644 -1.9769204 -1.9768900 -1.9756407 -1.9755724 -1.9745188 -1.9744494 -1.9728887 -1.9728399 -0.1995788 -0.1528049 -0.0056834 0.0012456 0.1949849 0.2370585 0.3070172 0.3211823 0.4076451 0.4251070 0.4448144 0.4522863 0.4576707 0.4650313 0.5522933 0.5565292 0.5928252 0.6032853 0.6617346 0.6688485 0.7536290 0.7824216 0.7827368 0.8057041 0.8754183 0.9068549 0.9967573 1.0321051 1.2949238 1.3524556 1.3569153 1.3795945 1.4150986 1.4551455 1.5070827 1.5647450 1.5839320 1.5963800 1.7656706 1.7717508 1.8314255 1.8387626 1.8647878 1.9473898 1.9749812 1.9840107 1.9872082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46311 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249311 -5.7249298 -3.2488332 -3.2488294 -3.2392606 -3.2392594 -3.2138556 -3.2138540 -1.9852355 -1.9851607 -1.9848496 -1.9848484 -1.9824076 -1.9823914 -1.9797761 -1.9797652 -1.9789516 -1.9789368 -1.9789145 -1.9788649 -1.9769200 -1.9768903 -1.9756398 -1.9755721 -1.9745182 -1.9744499 -1.9728883 -1.9728402 -0.1991632 -0.1530460 -0.0055244 0.0013066 0.1951079 0.2365961 0.3070042 0.3209502 0.4080509 0.4253756 0.4449219 0.4521142 0.4574060 0.4648372 0.5523163 0.5564909 0.5929314 0.6032424 0.6618108 0.6688253 0.7537419 0.7820977 0.7829985 0.8057507 0.8753420 0.9064376 0.9968517 1.0316884 1.2953024 1.3528513 1.3563893 1.3796932 1.4154208 1.4547646 1.5074656 1.5642867 1.5836637 1.5959472 1.7660797 1.7721368 1.8311111 1.8383584 1.8653142 1.9467222 1.9752296 1.9846477 1.9878510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46366 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249310 -5.7249297 -3.2488348 -3.2488311 -3.2392604 -3.2392592 -3.2138554 -3.2138538 -1.9852354 -1.9851610 -1.9848490 -1.9848480 -1.9824078 -1.9823918 -1.9797749 -1.9797638 -1.9789517 -1.9789368 -1.9789153 -1.9788655 -1.9769195 -1.9768907 -1.9756389 -1.9755717 -1.9745177 -1.9744503 -1.9728878 -1.9728404 -0.1987482 -0.1532890 -0.0053668 0.0013659 0.1952341 0.2361356 0.3069925 0.3207200 0.4084561 0.4256435 0.4450300 0.4519399 0.4571413 0.4646439 0.5523394 0.5564528 0.5930373 0.6031989 0.6618867 0.6688017 0.7538560 0.7817755 0.7832605 0.8057933 0.8752710 0.9060215 0.9969486 1.0312739 1.2956823 1.3532460 1.3558643 1.3797877 1.4157417 1.4543858 1.5078492 1.5638288 1.5833998 1.5955183 1.7664883 1.7725216 1.8307958 1.8379547 1.8658420 1.9460547 1.9754816 1.9852863 1.9884943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46421 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249309 -5.7249296 -3.2488365 -3.2488327 -3.2392602 -3.2392591 -3.2138553 -3.2138537 -1.9852352 -1.9851612 -1.9848484 -1.9848475 -1.9824080 -1.9823922 -1.9797736 -1.9797625 -1.9789518 -1.9789369 -1.9789161 -1.9788660 -1.9769191 -1.9768910 -1.9756380 -1.9755714 -1.9745172 -1.9744507 -1.9728874 -1.9728407 -0.1983339 -0.1535340 -0.0052106 0.0014237 0.1953634 0.2356768 0.3069823 0.3204916 0.4088607 0.4259107 0.4451386 0.4517631 0.4568767 0.4644513 0.5523627 0.5564147 0.5931429 0.6031549 0.6619624 0.6687776 0.7539713 0.7814550 0.7835226 0.8058318 0.8752055 0.9056067 0.9970481 1.0308615 1.2960634 1.3536397 1.3553403 1.3798780 1.4160612 1.4540091 1.5082335 1.5633712 1.5831403 1.5950932 1.7668964 1.7729050 1.8304798 1.8375518 1.8663712 1.9453874 1.9757371 1.9859265 1.9891380 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46476 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249307 -5.7249295 -3.2488381 -3.2488344 -3.2392600 -3.2392589 -3.2138551 -3.2138536 -1.9852350 -1.9851615 -1.9848479 -1.9848470 -1.9824083 -1.9823926 -1.9797724 -1.9797612 -1.9789520 -1.9789369 -1.9789168 -1.9788665 -1.9769187 -1.9768913 -1.9756371 -1.9755710 -1.9745167 -1.9744511 -1.9728869 -1.9728410 -0.1979202 -0.1537810 -0.0050559 0.0014799 0.1954960 0.2352198 0.3069736 0.3202652 0.4092649 0.4261773 0.4452478 0.4515839 0.4566124 0.4642594 0.5523861 0.5563767 0.5932483 0.6031103 0.6620379 0.6687531 0.7540877 0.7811363 0.7837848 0.8058660 0.8751456 0.9051930 0.9971500 1.0304513 1.2964458 1.3540324 1.3548171 1.3799640 1.4163792 1.4536347 1.5086185 1.5629141 1.5828853 1.5946719 1.7673039 1.7732872 1.8301631 1.8371497 1.8669019 1.9447204 1.9759962 1.9865680 1.9897822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46531 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249306 -5.7249293 -3.2488397 -3.2488360 -3.2392598 -3.2392588 -3.2138549 -3.2138535 -1.9852349 -1.9851618 -1.9848473 -1.9848466 -1.9824085 -1.9823929 -1.9797712 -1.9797598 -1.9789521 -1.9789369 -1.9789175 -1.9788670 -1.9769183 -1.9768917 -1.9756362 -1.9755707 -1.9745162 -1.9744516 -1.9728865 -1.9728412 -0.1975072 -0.1540299 -0.0049026 0.0015345 0.1956318 0.2347646 0.3069662 0.3200406 0.4096685 0.4264432 0.4453575 0.4514021 0.4563483 0.4640682 0.5524097 0.5563387 0.5933533 0.6030653 0.6621132 0.6687282 0.7542054 0.7808193 0.7840472 0.8058961 0.8750911 0.9047807 0.9972545 1.0300432 1.2968294 1.3542950 1.3544241 1.3800457 1.4166959 1.4532625 1.5090041 1.5624573 1.5826348 1.5942546 1.7677108 1.7736679 1.8298459 1.8367483 1.8674340 1.9440537 1.9762587 1.9872109 1.9904268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46586 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249305 -5.7249292 -3.2488412 -3.2488375 -3.2392596 -3.2392586 -3.2138547 -3.2138533 -1.9852347 -1.9851620 -1.9848467 -1.9848461 -1.9824087 -1.9823933 -1.9797700 -1.9797586 -1.9789522 -1.9789369 -1.9789183 -1.9788675 -1.9769178 -1.9768920 -1.9756353 -1.9755704 -1.9745156 -1.9744520 -1.9728861 -1.9728415 -0.1970948 -0.1542808 -0.0047507 0.0015875 0.1957708 0.2343112 0.3069604 0.3198179 0.4100715 0.4267083 0.4454678 0.4512177 0.4560847 0.4638778 0.5524334 0.5563009 0.5934580 0.6030197 0.6621883 0.6687029 0.7543243 0.7805040 0.7843096 0.8059219 0.8750422 0.9043696 0.9973615 1.0296373 1.2972143 1.3537737 1.3548147 1.3801231 1.4170112 1.4528925 1.5093904 1.5620009 1.5823888 1.5938411 1.7681171 1.7740471 1.8295282 1.8363477 1.8679676 1.9433874 1.9765247 1.9878551 1.9910719 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46641 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249303 -5.7249291 -3.2488428 -3.2488391 -3.2392594 -3.2392584 -3.2138546 -3.2138532 -1.9852345 -1.9851623 -1.9848462 -1.9848456 -1.9824089 -1.9823937 -1.9797689 -1.9797573 -1.9789523 -1.9789369 -1.9789190 -1.9788679 -1.9769174 -1.9768923 -1.9756345 -1.9755701 -1.9745151 -1.9744524 -1.9728856 -1.9728418 -0.1966831 -0.1545335 -0.0046003 0.0016389 0.1959130 0.2338596 0.3069560 0.3195972 0.4104740 0.4269728 0.4455786 0.4510306 0.4558215 0.4636880 0.5524572 0.5562631 0.5935623 0.6029737 0.6622631 0.6686771 0.7544443 0.7801905 0.7845722 0.8059435 0.8749989 0.9039598 0.9974711 1.0292335 1.2976004 1.3532534 1.3552042 1.3801960 1.4173250 1.4525247 1.5097774 1.5615449 1.5821475 1.5934317 1.7685226 1.7744247 1.8292102 1.8359480 1.8685025 1.9427215 1.9767941 1.9885005 1.9917174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46696 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249302 -5.7249290 -3.2488443 -3.2488406 -3.2392593 -3.2392583 -3.2138544 -3.2138531 -1.9852344 -1.9851626 -1.9848457 -1.9848452 -1.9824091 -1.9823940 -1.9797678 -1.9797561 -1.9789523 -1.9789369 -1.9789197 -1.9788684 -1.9769170 -1.9768926 -1.9756336 -1.9755698 -1.9745146 -1.9744528 -1.9728852 -1.9728420 -0.1962721 -0.1547882 -0.0044513 0.0016887 0.1960583 0.2334099 0.3069531 0.3193783 0.4108760 0.4272366 0.4456900 0.4508407 0.4555589 0.4634990 0.5524812 0.5562254 0.5936664 0.6029271 0.6623377 0.6686509 0.7545656 0.7798788 0.7848347 0.8059608 0.8749612 0.9035513 0.9975831 1.0288320 1.2979878 1.3527341 1.3555925 1.3802645 1.4176374 1.4521593 1.5101651 1.5610893 1.5819108 1.5930262 1.7689273 1.7748007 1.8288920 1.8355492 1.8690388 1.9420560 1.9770669 1.9891472 1.9923633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46751 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249301 -5.7249289 -3.2488458 -3.2488421 -3.2392591 -3.2392581 -3.2138543 -3.2138530 -1.9852342 -1.9851629 -1.9848451 -1.9848447 -1.9824092 -1.9823944 -1.9797666 -1.9797548 -1.9789524 -1.9789369 -1.9789204 -1.9788689 -1.9769165 -1.9768930 -1.9756328 -1.9755695 -1.9745141 -1.9744533 -1.9728847 -1.9728423 -0.1958617 -0.1550448 -0.0043038 0.0017368 0.1962068 0.2329621 0.3069517 0.3191613 0.4112773 0.4274997 0.4458020 0.4506479 0.4552970 0.4633107 0.5525053 0.5561878 0.5937701 0.6028800 0.6624121 0.6686242 0.7546881 0.7795688 0.7850974 0.8059738 0.8749292 0.9031442 0.9976977 1.0284326 1.2983764 1.3522157 1.3559796 1.3803284 1.4179484 1.4517961 1.5105535 1.5606341 1.5816788 1.5926248 1.7693313 1.7751750 1.8285737 1.8351513 1.8695765 1.9413911 1.9773429 1.9897949 1.9930095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46806 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249300 -5.7249288 -3.2488472 -3.2488436 -3.2392589 -3.2392580 -3.2138541 -3.2138529 -1.9852340 -1.9851632 -1.9848446 -1.9848443 -1.9824094 -1.9823947 -1.9797656 -1.9797536 -1.9789525 -1.9789369 -1.9789211 -1.9788694 -1.9769161 -1.9768933 -1.9756319 -1.9755692 -1.9745136 -1.9744537 -1.9728843 -1.9728426 -0.1954521 -0.1553033 -0.0041578 0.0017834 0.1963585 0.2325161 0.3069518 0.3189463 0.4116781 0.4277622 0.4459145 0.4504522 0.4550358 0.4631232 0.5525295 0.5561503 0.5938735 0.6028323 0.6624863 0.6685971 0.7548118 0.7792605 0.7853600 0.8059825 0.8749028 0.9027385 0.9978148 1.0280354 1.2987662 1.3516983 1.3563656 1.3803877 1.4182579 1.4514352 1.5109425 1.5601793 1.5814515 1.5922275 1.7697344 1.7755475 1.8282554 1.8347545 1.8701157 1.9407266 1.9776223 1.9904438 1.9936562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46861 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249298 -5.7249287 -3.2488487 -3.2488450 -3.2392587 -3.2392579 -3.2138540 -3.2138528 -1.9852338 -1.9851634 -1.9848441 -1.9848438 -1.9824096 -1.9823950 -1.9797645 -1.9797524 -1.9789525 -1.9789369 -1.9789218 -1.9788698 -1.9769157 -1.9768936 -1.9756311 -1.9755689 -1.9745131 -1.9744541 -1.9728839 -1.9728428 -0.1950431 -0.1555637 -0.0040133 0.0018283 0.1965133 0.2320719 0.3069534 0.3187331 0.4120784 0.4280239 0.4460276 0.4502533 0.4547755 0.4629363 0.5525539 0.5561129 0.5939766 0.6027842 0.6625602 0.6685696 0.7549368 0.7789540 0.7856226 0.8059869 0.8748821 0.9023342 0.9979344 1.0276404 1.2991573 1.3511819 1.3567502 1.3804425 1.4185659 1.4510766 1.5113322 1.5597250 1.5812290 1.5918343 1.7701365 1.7759181 1.8279372 1.8343586 1.8706562 1.9400628 1.9779049 1.9910937 1.9943031 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46916 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249297 -5.7249286 -3.2488501 -3.2488464 -3.2392586 -3.2392577 -3.2138538 -3.2138527 -1.9852336 -1.9851637 -1.9848436 -1.9848433 -1.9824098 -1.9823954 -1.9797634 -1.9797513 -1.9789526 -1.9789369 -1.9789225 -1.9788703 -1.9769153 -1.9768940 -1.9756303 -1.9755686 -1.9745126 -1.9744545 -1.9728834 -1.9728431 -0.1946349 -0.1558260 -0.0038702 0.0018717 0.1966712 0.2316297 0.3069565 0.3185219 0.4124780 0.4282849 0.4461413 0.4500513 0.4545162 0.4627502 0.5525784 0.5560755 0.5940793 0.6027355 0.6626339 0.6685416 0.7550630 0.7786492 0.7858851 0.8059869 0.8748670 0.9019313 0.9980566 1.0272475 1.2995496 1.3506664 1.3571337 1.3804925 1.4188725 1.4507204 1.5117225 1.5592710 1.5810113 1.5914453 1.7705377 1.7762867 1.8276193 1.8339639 1.8711981 1.9393995 1.9781908 1.9917445 1.9949505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46971 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249296 -5.7249285 -3.2488515 -3.2488478 -3.2392584 -3.2392576 -3.2138537 -3.2138525 -1.9852334 -1.9851640 -1.9848431 -1.9848429 -1.9824099 -1.9823957 -1.9797624 -1.9797501 -1.9789526 -1.9789369 -1.9789231 -1.9788707 -1.9769148 -1.9768943 -1.9756294 -1.9755684 -1.9745120 -1.9744550 -1.9728830 -1.9728434 -0.1942274 -0.1560902 -0.0037286 0.0019133 0.1968322 0.2311893 0.3069611 0.3183126 0.4128771 0.4285452 0.4462555 0.4498461 0.4542579 0.4625648 0.5526031 0.5560383 0.5941817 0.6026864 0.6627073 0.6685132 0.7551905 0.7783462 0.7861476 0.8059825 0.8748577 0.9015299 0.9981812 1.0268569 1.2999431 1.3501518 1.3575158 1.3805379 1.4191777 1.4503665 1.5121136 1.5588174 1.5807984 1.5910605 1.7709379 1.7766532 1.8273018 1.8335703 1.8717413 1.9387369 1.9784798 1.9923964 1.9955981 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47026 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249295 -5.7249284 -3.2488528 -3.2488492 -3.2392582 -3.2392574 -3.2138535 -3.2138524 -1.9852332 -1.9851643 -1.9848426 -1.9848424 -1.9824101 -1.9823960 -1.9797614 -1.9797490 -1.9789527 -1.9789368 -1.9789238 -1.9788712 -1.9769144 -1.9768946 -1.9756286 -1.9755681 -1.9745115 -1.9744554 -1.9728826 -1.9728436 -0.1938206 -0.1563562 -0.0035885 0.0019534 0.1969964 0.2307509 0.3069673 0.3181053 0.4132755 0.4288048 0.4463703 0.4496375 0.4540007 0.4623801 0.5526278 0.5560011 0.5942838 0.6026367 0.6627804 0.6684843 0.7553192 0.7780449 0.7864100 0.8059737 0.8748541 0.9011299 0.9983084 1.0264685 1.3003379 1.3496383 1.3578965 1.3805784 1.4194813 1.4500149 1.5125052 1.5583643 1.5805904 1.5906799 1.7713370 1.7770175 1.8269848 1.8331780 1.8722860 1.9380749 1.9787719 1.9930492 1.9962461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47081 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249294 -5.7249283 -3.2488542 -3.2488506 -3.2392581 -3.2392573 -3.2138534 -3.2138523 -1.9852330 -1.9851646 -1.9848421 -1.9848420 -1.9824102 -1.9823963 -1.9797604 -1.9797479 -1.9789527 -1.9789368 -1.9789244 -1.9788716 -1.9769140 -1.9768950 -1.9756278 -1.9755679 -1.9745110 -1.9744558 -1.9728821 -1.9728439 -0.1934146 -0.1566241 -0.0034500 0.0019918 0.1971637 0.2303143 0.3069750 0.3178998 0.4136734 0.4290637 0.4464856 0.4494255 0.4537448 0.4621961 0.5526527 0.5559640 0.5943855 0.6025864 0.6628533 0.6684549 0.7554492 0.7777454 0.7866722 0.8059606 0.8748562 0.9007314 0.9984381 1.0260822 1.3007338 1.3491256 1.3582758 1.3806142 1.4197835 1.4496657 1.5128976 1.5579116 1.5803873 1.5903037 1.7717350 1.7773796 1.8266685 1.8327868 1.8728320 1.9374135 1.9790672 1.9937028 1.9968943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47137 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249293 -5.7249282 -3.2488555 -3.2488519 -3.2392579 -3.2392572 -3.2138532 -3.2138522 -1.9852328 -1.9851649 -1.9848417 -1.9848416 -1.9824104 -1.9823966 -1.9797594 -1.9797468 -1.9789527 -1.9789368 -1.9789251 -1.9788721 -1.9769135 -1.9768953 -1.9756270 -1.9755677 -1.9745105 -1.9744563 -1.9728817 -1.9728442 -0.1930093 -0.1568938 -0.0033129 0.0020286 0.1973341 0.2298797 0.3069842 0.3176963 0.4140706 0.4293218 0.4466015 0.4492100 0.4534902 0.4620128 0.5526778 0.5559270 0.5944868 0.6025357 0.6629260 0.6684252 0.7555805 0.7774476 0.7869344 0.8059431 0.8748641 0.9003345 0.9985703 1.0256982 1.3011310 1.3486140 1.3586538 1.3806451 1.4200843 1.4493189 1.5132906 1.5574593 1.5801892 1.5899317 1.7721317 1.7777392 1.8263530 1.8323970 1.8733793 1.9367529 1.9793655 1.9943573 1.9975428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47192 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249292 -5.7249281 -3.2488568 -3.2488532 -3.2392578 -3.2392571 -3.2138531 -3.2138521 -1.9852326 -1.9851652 -1.9848412 -1.9848411 -1.9824105 -1.9823969 -1.9797585 -1.9797458 -1.9789527 -1.9789367 -1.9789257 -1.9788725 -1.9769131 -1.9768956 -1.9756263 -1.9755674 -1.9745100 -1.9744567 -1.9728813 -1.9728445 -0.1926048 -0.1571653 -0.0031773 0.0020638 0.1975075 0.2294470 0.3069951 0.3174947 0.4144673 0.4295793 0.4467180 0.4489910 0.4532370 0.4618302 0.5527030 0.5558901 0.5945878 0.6024844 0.6629984 0.6683949 0.7557130 0.7771516 0.7871963 0.8059211 0.8748777 0.8999391 0.9987050 1.0253164 1.3015294 1.3481034 1.3590302 1.3806711 1.4203835 1.4489744 1.5136843 1.5570075 1.5799961 1.5895641 1.7725271 1.7780964 1.8260385 1.8320086 1.8739280 1.9360930 1.9796668 1.9950127 1.9981915 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47247 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249290 -5.7249280 -3.2488580 -3.2488545 -3.2392576 -3.2392569 -3.2138529 -3.2138521 -1.9852324 -1.9851656 -1.9848408 -1.9848407 -1.9824106 -1.9823972 -1.9797575 -1.9797447 -1.9789527 -1.9789367 -1.9789264 -1.9788729 -1.9769127 -1.9768960 -1.9756255 -1.9755672 -1.9745095 -1.9744571 -1.9728808 -1.9728448 -0.1922010 -0.1574387 -0.0030432 0.0020973 0.1976841 0.2290163 0.3070075 0.3172951 0.4148633 0.4298360 0.4468350 0.4487683 0.4529853 0.4616484 0.5527283 0.5558533 0.5946884 0.6024326 0.6630705 0.6683642 0.7558469 0.7768573 0.7874581 0.8058948 0.8748970 0.8995453 0.9988422 1.0249368 1.3019290 1.3475937 1.3594052 1.3806922 1.4206813 1.4486323 1.5140787 1.5565560 1.5798080 1.5892009 1.7729212 1.7784508 1.8257251 1.8316217 1.8744781 1.9354337 1.9799712 1.9956688 1.9988405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47302 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249289 -5.7249279 -3.2488593 -3.2488557 -3.2392575 -3.2392568 -3.2138528 -3.2138520 -1.9852322 -1.9851659 -1.9848403 -1.9848403 -1.9824108 -1.9823975 -1.9797566 -1.9797437 -1.9789527 -1.9789366 -1.9789270 -1.9788733 -1.9769123 -1.9768963 -1.9756247 -1.9755670 -1.9745090 -1.9744576 -1.9728804 -1.9728450 -0.1917980 -0.1577139 -0.0029107 0.0021291 0.1978637 0.2285875 0.3070215 0.3170974 0.4152587 0.4300921 0.4469526 0.4485419 0.4527352 0.4614672 0.5527537 0.5558166 0.5947886 0.6023803 0.6631423 0.6683331 0.7559821 0.7765648 0.7877196 0.8058641 0.8749221 0.8991531 0.9989820 1.0245595 1.3023298 1.3470850 1.3597786 1.3807084 1.4209777 1.4482926 1.5144737 1.5561051 1.5796249 1.5888421 1.7733139 1.7788025 1.8254130 1.8312363 1.8750295 1.9347753 1.9802785 1.9963256 1.9994896 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47357 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249287 -5.7249278 -3.2488584 -3.2488569 -3.2392573 -3.2392562 -3.2138526 -3.2138506 -1.9852252 -1.9851588 -1.9848301 -1.9848214 -1.9824013 -1.9823822 -1.9797426 -1.9797314 -1.9789374 -1.9789077 -1.9788802 -1.9788712 -1.9769116 -1.9768933 -1.9756110 -1.9755656 -1.9745013 -1.9744545 -1.9728690 -1.9728453 -0.1913957 -0.1579909 -0.0027797 0.0021594 0.1980469 0.2281615 0.3070381 0.3169045 0.4156561 0.4303496 0.4470733 0.4483118 0.4524867 0.4612908 0.5527802 0.5557926 0.5948892 0.6023287 0.6632139 0.6683059 0.7561217 0.7762740 0.7879857 0.8058307 0.8749556 0.8987631 0.9991242 1.0241846 1.3027328 1.3465772 1.3601569 1.3807206 1.4212738 1.4479563 1.5148694 1.5556545 1.5794497 1.5884895 1.7737152 1.7791562 1.8251041 1.8308525 1.8755847 1.9341195 1.9805906 1.9969881 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47412 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249286 -5.7249277 -3.2488596 -3.2488581 -3.2392572 -3.2392561 -3.2138525 -3.2138505 -1.9852250 -1.9851590 -1.9848297 -1.9848210 -1.9824014 -1.9823825 -1.9797416 -1.9797305 -1.9789374 -1.9789077 -1.9788809 -1.9788716 -1.9769111 -1.9768936 -1.9756103 -1.9755654 -1.9745008 -1.9744549 -1.9728687 -1.9728455 -0.1909943 -0.1582697 -0.0026502 0.0021879 0.1982326 0.2277367 0.3070552 0.3167106 0.4160502 0.4306041 0.4471921 0.4480779 0.4522398 0.4611111 0.5528059 0.5557561 0.5949886 0.6022754 0.6632852 0.6682739 0.7562594 0.7759850 0.7882467 0.8057912 0.8749922 0.8983742 0.9992690 1.0238117 1.3031361 1.3460705 1.3605271 1.3807266 1.4215673 1.4476213 1.5152657 1.5552044 1.5792769 1.5881397 1.7741047 1.7795019 1.8247952 1.8304704 1.8761388 1.9334625 1.9809038 1.9976463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47467 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249285 -5.7249277 -3.2488608 -3.2488593 -3.2392570 -3.2392560 -3.2138524 -3.2138504 -1.9852248 -1.9851593 -1.9848293 -1.9848207 -1.9824015 -1.9823828 -1.9797406 -1.9797296 -1.9789375 -1.9789077 -1.9788816 -1.9788720 -1.9769107 -1.9768939 -1.9756096 -1.9755653 -1.9745003 -1.9744554 -1.9728683 -1.9728458 -0.1905938 -0.1585502 -0.0025222 0.0022148 0.1984214 0.2273138 0.3070740 0.3165188 0.4164436 0.4308580 0.4473114 0.4478402 0.4519946 0.4609321 0.5528317 0.5557196 0.5950877 0.6022215 0.6633561 0.6682414 0.7563985 0.7756977 0.7885074 0.8057473 0.8750344 0.8979870 0.9994163 1.0234410 1.3035405 1.3455647 1.3608956 1.3807277 1.4218593 1.4472887 1.5156627 1.5547548 1.5791093 1.5877945 1.7744926 1.7798443 1.8244880 1.8300900 1.8766942 1.9328064 1.9812198 1.9983052 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47522 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249284 -5.7249276 -3.2488619 -3.2488605 -3.2392569 -3.2392559 -3.2138522 -3.2138503 -1.9852246 -1.9851596 -1.9848289 -1.9848204 -1.9824017 -1.9823831 -1.9797397 -1.9797287 -1.9789375 -1.9789076 -1.9788823 -1.9788724 -1.9769103 -1.9768943 -1.9756089 -1.9755651 -1.9744998 -1.9744558 -1.9728679 -1.9728461 -0.1901940 -0.1588326 -0.0023958 0.0022401 0.1986131 0.2268929 0.3070944 0.3163288 0.4168364 0.4311111 0.4474313 0.4475986 0.4517510 0.4607538 0.5528577 0.5556833 0.5951865 0.6021671 0.6634269 0.6682084 0.7565389 0.7754122 0.7887677 0.8056991 0.8750824 0.8976015 0.9995661 1.0230726 1.3039461 1.3450599 1.3612624 1.3807236 1.4221498 1.4469585 1.5160604 1.5543056 1.5789468 1.5874539 1.7748787 1.7801834 1.8241829 1.8297114 1.8772509 1.9321510 1.9815386 1.9989646 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47577 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249283 -5.7249275 -3.2488630 -3.2488616 -3.2392568 -3.2392558 -3.2138521 -3.2138503 -1.9852244 -1.9851599 -1.9848285 -1.9848201 -1.9824018 -1.9823833 -1.9797387 -1.9797279 -1.9789375 -1.9789076 -1.9788830 -1.9788728 -1.9769098 -1.9768946 -1.9756082 -1.9755649 -1.9744994 -1.9744562 -1.9728675 -1.9728464 -0.1897950 -0.1591167 -0.0022710 0.0022636 0.1988079 0.2264741 0.3071164 0.3161408 0.4172286 0.4313635 0.4473532 0.4475518 0.4515092 0.4605762 0.5528838 0.5556470 0.5952848 0.6021122 0.6634973 0.6681750 0.7566806 0.7751284 0.7890277 0.8056465 0.8751361 0.8972178 0.9997184 1.0227064 1.3043529 1.3445561 1.3616274 1.3807143 1.4224389 1.4466306 1.5164587 1.5538568 1.5787897 1.5871179 1.7752629 1.7805190 1.8238799 1.8293348 1.8778089 1.9314964 1.9818602 1.9996246 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47632 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249282 -5.7249274 -3.2488641 -3.2488627 -3.2392566 -3.2392557 -3.2138520 -3.2138502 -1.9852242 -1.9851601 -1.9848281 -1.9848198 -1.9824019 -1.9823836 -1.9797378 -1.9797271 -1.9789374 -1.9789076 -1.9788836 -1.9788732 -1.9769094 -1.9768950 -1.9756075 -1.9755648 -1.9744989 -1.9744567 -1.9728671 -1.9728467 -0.1893969 -0.1594026 -0.0021477 0.0022855 0.1990057 0.2260573 0.3071400 0.3159548 0.4176200 0.4316152 0.4471040 0.4476729 0.4512692 0.4603993 0.5529100 0.5556108 0.5953827 0.6020567 0.6635674 0.6681411 0.7568237 0.7748464 0.7892872 0.8055896 0.8751954 0.8968359 0.9998732 1.0223425 1.3047610 1.3440533 1.3619906 1.3807000 1.4227266 1.4463051 1.5168576 1.5534085 1.5786378 1.5867866 1.7756452 1.7808508 1.8235794 1.8289601 1.8783682 1.9308427 1.9821846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47687 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249281 -5.7249273 -3.2488652 -3.2488638 -3.2392565 -3.2392556 -3.2138519 -3.2138501 -1.9852240 -1.9851604 -1.9848277 -1.9848194 -1.9824019 -1.9823839 -1.9797370 -1.9797263 -1.9789374 -1.9789075 -1.9788843 -1.9788736 -1.9769090 -1.9768953 -1.9756068 -1.9755646 -1.9744984 -1.9744571 -1.9728668 -1.9728470 -0.1889996 -0.1596902 -0.0020260 0.0023057 0.1992065 0.2256425 0.3071653 0.3157707 0.4180108 0.4318661 0.4468509 0.4477945 0.4510308 0.4602231 0.5529364 0.5555748 0.5954803 0.6020007 0.6636372 0.6681067 0.7569682 0.7745661 0.7895463 0.8055284 0.8752604 0.8964557 1.0000305 1.0219808 1.3051702 1.3435515 1.3623520 1.3806804 1.4230129 1.4459820 1.5172572 1.5529607 1.5784912 1.5864599 1.7760255 1.7811787 1.8232815 1.8285876 1.8789288 1.9301898 1.9825117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47742 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249280 -5.7249273 -3.2488662 -3.2488648 -3.2392564 -3.2392555 -3.2138517 -3.2138500 -1.9852238 -1.9851607 -1.9848274 -1.9848191 -1.9824020 -1.9823841 -1.9797361 -1.9797255 -1.9789374 -1.9789075 -1.9788849 -1.9788740 -1.9769086 -1.9768957 -1.9756062 -1.9755645 -1.9744979 -1.9744576 -1.9728664 -1.9728473 -0.1886032 -0.1599796 -0.0019058 0.0023243 0.1994103 0.2252297 0.3071922 0.3155885 0.4184009 0.4321163 0.4465941 0.4479167 0.4507942 0.4600476 0.5529629 0.5555388 0.5955774 0.6019442 0.6637067 0.6680719 0.7571140 0.7742876 0.7898050 0.8054629 0.8753311 0.8960775 1.0001903 1.0216214 1.3055806 1.3430507 1.3627115 1.3806556 1.4232978 1.4456612 1.5176574 1.5525133 1.5783500 1.5861381 1.7764036 1.7815025 1.8229865 1.8282173 1.8794907 1.9295377 1.9828415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47797 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249279 -5.7249272 -3.2488672 -3.2488658 -3.2392562 -3.2392554 -3.2138516 -3.2138500 -1.9852235 -1.9851610 -1.9848270 -1.9848188 -1.9824021 -1.9823844 -1.9797353 -1.9797248 -1.9789373 -1.9789074 -1.9788856 -1.9788744 -1.9769081 -1.9768960 -1.9756055 -1.9755643 -1.9744974 -1.9744580 -1.9728660 -1.9728475 -0.1882077 -0.1602707 -0.0017872 0.0023412 0.1996171 0.2248190 0.3072208 0.3154084 0.4187903 0.4323658 0.4463335 0.4480395 0.4505592 0.4598728 0.5529895 0.5555029 0.5956741 0.6018872 0.6637759 0.6680367 0.7572611 0.7740108 0.7900632 0.8053931 0.8754074 0.8957011 1.0003527 1.0212643 1.3059922 1.3425509 1.3630690 1.3806256 1.4235813 1.4453427 1.5180583 1.5520664 1.5782141 1.5858210 1.7767794 1.7818220 1.8226946 1.8278493 1.8800539 1.9288865 1.9831739 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47852 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249278 -5.7249271 -3.2488682 -3.2488668 -3.2392561 -3.2392553 -3.2138515 -3.2138499 -1.9852233 -1.9851612 -1.9848267 -1.9848185 -1.9824022 -1.9823847 -1.9797344 -1.9797241 -1.9789373 -1.9789073 -1.9788862 -1.9788747 -1.9769077 -1.9768963 -1.9756049 -1.9755642 -1.9744969 -1.9744585 -1.9728656 -1.9728478 -0.1878130 -0.1605635 -0.0016701 0.0023564 0.1998268 0.2244104 0.3072510 0.3152301 0.4191790 0.4326145 0.4460692 0.4481629 0.4503258 0.4596987 0.5530163 0.5554671 0.5957705 0.6018297 0.6638448 0.6680009 0.7574097 0.7737357 0.7903209 0.8053191 0.8754892 0.8953266 1.0005175 1.0209094 1.3064049 1.3420520 1.3634246 1.3805904 1.4238635 1.4450265 1.5184598 1.5516200 1.5780836 1.5855087 1.7771528 1.7821370 1.8224060 1.8274837 1.8806184 1.9282361 1.9835090 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47907 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249277 -5.7249271 -3.2488692 -3.2488678 -3.2392560 -3.2392552 -3.2138514 -3.2138498 -1.9852231 -1.9851615 -1.9848264 -1.9848182 -1.9824023 -1.9823849 -1.9797336 -1.9797233 -1.9789372 -1.9789073 -1.9788868 -1.9788751 -1.9769073 -1.9768967 -1.9756043 -1.9755641 -1.9744964 -1.9744589 -1.9728653 -1.9728481 -0.1874192 -0.1608580 -0.0015547 0.0023699 0.2000395 0.2240038 0.3072829 0.3150539 0.4195670 0.4328625 0.4458012 0.4482869 0.4500940 0.4595253 0.5530431 0.5554314 0.5958664 0.6017716 0.6639133 0.6679647 0.7575596 0.7734624 0.7905780 0.8052409 0.8755767 0.8949541 1.0006848 1.0205568 1.3068189 1.3415542 1.3637781 1.3805499 1.4241442 1.4447126 1.5188620 1.5511740 1.5779586 1.5852012 1.7775237 1.7824472 1.8221210 1.8271207 1.8811842 1.9275866 1.9838467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47963 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249277 -5.7249270 -3.2488701 -3.2488688 -3.2392559 -3.2392551 -3.2138513 -3.2138498 -1.9852229 -1.9851618 -1.9848260 -1.9848179 -1.9824023 -1.9823851 -1.9797328 -1.9797227 -1.9789372 -1.9789072 -1.9788875 -1.9788754 -1.9769069 -1.9768970 -1.9756036 -1.9755640 -1.9744959 -1.9744594 -1.9728649 -1.9728484 -0.1870263 -0.1611542 -0.0014408 0.0023817 0.2002551 0.2235993 0.3073165 0.3148795 0.4199543 0.4331098 0.4455296 0.4484114 0.4498638 0.4593526 0.5530701 0.5553959 0.5959619 0.6017130 0.6639816 0.6679280 0.7577109 0.7731908 0.7908345 0.8051585 0.8756696 0.8945835 1.0008547 1.0202065 1.3072340 1.3410574 1.3641296 1.3805041 1.4244237 1.4444009 1.5192648 1.5507286 1.5778390 1.5848987 1.7778919 1.7827524 1.8218399 1.8267603 1.8817512 1.9269379 1.9841870 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48018 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249276 -5.7249269 -3.2488710 -3.2488697 -3.2392558 -3.2392550 -3.2138512 -3.2138497 -1.9852226 -1.9851621 -1.9848257 -1.9848176 -1.9824024 -1.9823854 -1.9797321 -1.9797220 -1.9789371 -1.9789071 -1.9788881 -1.9788758 -1.9769064 -1.9768974 -1.9756030 -1.9755639 -1.9744954 -1.9744598 -1.9728645 -1.9728487 -0.1866343 -0.1614521 -0.0013285 0.0023919 0.2004737 0.2231969 0.3073518 0.3147072 0.4203409 0.4333563 0.4452546 0.4485366 0.4496350 0.4591806 0.5530973 0.5553604 0.5960569 0.6016539 0.6640495 0.6678909 0.7578636 0.7729210 0.7910904 0.8050720 0.8757681 0.8942149 1.0010270 1.0198584 1.3076503 1.3405616 1.3644789 1.3804531 1.4247018 1.4440916 1.5196683 1.5502836 1.5777249 1.5846011 1.7782573 1.7830524 1.8215629 1.8264028 1.8823195 1.9262902 1.9845298 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48073 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249275 -5.7249269 -3.2488719 -3.2488706 -3.2392556 -3.2392549 -3.2138511 -3.2138497 -1.9852224 -1.9851624 -1.9848254 -1.9848174 -1.9824024 -1.9823856 -1.9797313 -1.9797213 -1.9789370 -1.9789070 -1.9788887 -1.9788761 -1.9769060 -1.9768977 -1.9756024 -1.9755638 -1.9744949 -1.9744603 -1.9728641 -1.9728490 -0.1862432 -0.1617516 -0.0012178 0.0024004 0.2006952 0.2227967 0.3073888 0.3145368 0.4207267 0.4336021 0.4449761 0.4486623 0.4494076 0.4590093 0.5531245 0.5553250 0.5961516 0.6015942 0.6641171 0.6678533 0.7580177 0.7726529 0.7913457 0.8049813 0.8758720 0.8938484 1.0012018 1.0195127 1.3080678 1.3400668 1.3648260 1.3803967 1.4249787 1.4437844 1.5200724 1.5498390 1.5776163 1.5843084 1.7786199 1.7833469 1.8212903 1.8260482 1.8828891 1.9256433 1.9848752 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48128 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249274 -5.7249268 -3.2488728 -3.2488715 -3.2392555 -3.2392548 -3.2138510 -3.2138496 -1.9852221 -1.9851627 -1.9848251 -1.9848171 -1.9824025 -1.9823858 -1.9797306 -1.9797207 -1.9789369 -1.9789070 -1.9788893 -1.9788765 -1.9769056 -1.9768981 -1.9756018 -1.9755637 -1.9744945 -1.9744608 -1.9728638 -1.9728493 -0.1858530 -0.1620529 -0.0011087 0.0024072 0.2009196 0.2223985 0.3074275 0.3143684 0.4211117 0.4338471 0.4446942 0.4487886 0.4491815 0.4588387 0.5531519 0.5552897 0.5962458 0.6015340 0.6641843 0.6678152 0.7581732 0.7723866 0.7916002 0.8048866 0.8759814 0.8934840 1.0013791 1.0191692 1.3084865 1.3395730 1.3651710 1.3803351 1.4252543 1.4434795 1.5204771 1.5493950 1.5775133 1.5840208 1.7789793 1.7836356 1.8210224 1.8256966 1.8834600 1.9249974 1.9852230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48183 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249273 -5.7249267 -3.2488736 -3.2488723 -3.2392554 -3.2392548 -3.2138509 -3.2138496 -1.9852219 -1.9851630 -1.9848248 -1.9848168 -1.9824025 -1.9823860 -1.9797299 -1.9797201 -1.9789369 -1.9789069 -1.9788898 -1.9788768 -1.9769051 -1.9768984 -1.9756012 -1.9755636 -1.9744940 -1.9744612 -1.9728634 -1.9728496 -0.1854638 -0.1623558 -0.0010012 0.0024123 0.2011469 0.2220025 0.3074679 0.3142019 0.4214961 0.4340915 0.4444091 0.4489155 0.4489566 0.4586688 0.5531794 0.5552545 0.5963397 0.6014733 0.6642513 0.6677767 0.7583301 0.7721219 0.7918541 0.8047878 0.8760962 0.8931216 1.0015590 1.0188280 1.3089063 1.3390802 1.3655136 1.3802681 1.4255286 1.4431767 1.5208825 1.5489514 1.5774159 1.5837382 1.7793356 1.7839183 1.8207596 1.8253483 1.8840320 1.9243523 1.9855732 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48238 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249273 -5.7249267 -3.2488745 -3.2488731 -3.2392553 -3.2392547 -3.2138508 -3.2138495 -1.9852216 -1.9851632 -1.9848245 -1.9848165 -1.9824025 -1.9823862 -1.9797292 -1.9797195 -1.9789367 -1.9789068 -1.9788904 -1.9788772 -1.9769047 -1.9768988 -1.9756007 -1.9755636 -1.9744935 -1.9744617 -1.9728630 -1.9728499 -0.1850755 -0.1626603 -0.0008953 0.0024157 0.2013771 0.2216086 0.3075100 0.3140374 0.4218796 0.4343350 0.4441207 0.4487329 0.4490430 0.4584995 0.5532071 0.5552194 0.5964330 0.6014121 0.6643178 0.6677377 0.7584885 0.7718591 0.7921072 0.8046850 0.8762164 0.8927614 1.0017413 1.0184891 1.3093273 1.3385884 1.3658539 1.3801958 1.4258017 1.4428761 1.5212885 1.5485084 1.5773240 1.5834606 1.7796884 1.7841946 1.8205021 1.8250034 1.8846054 1.9237082 1.9859259 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48293 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249272 -5.7249266 -3.2488752 -3.2488739 -3.2392552 -3.2392546 -3.2138507 -3.2138495 -1.9852214 -1.9851635 -1.9848243 -1.9848163 -1.9824025 -1.9823864 -1.9797286 -1.9797189 -1.9789366 -1.9789067 -1.9788910 -1.9788775 -1.9769043 -1.9768991 -1.9756001 -1.9755635 -1.9744930 -1.9744621 -1.9728627 -1.9728502 -0.1846881 -0.1629664 -0.0007910 0.0024174 0.2016102 0.2212169 0.3075538 0.3138748 0.4222624 0.4345779 0.4438293 0.4485103 0.4491711 0.4583310 0.5532349 0.5551844 0.5965260 0.6013504 0.6643841 0.6676982 0.7586483 0.7715979 0.7923595 0.8045783 0.8763419 0.8924034 1.0019261 1.0181525 1.3097494 1.3380977 1.3661918 1.3801182 1.4260736 1.4425776 1.5216952 1.5480658 1.5772378 1.5831882 1.7800376 1.7844643 1.8202502 1.8246620 1.8851800 1.9230650 1.9862810 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48348 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249271 -5.7249266 -3.2488760 -3.2488747 -3.2392551 -3.2392546 -3.2138506 -3.2138494 -1.9852211 -1.9851638 -1.9848240 -1.9848160 -1.9824026 -1.9823866 -1.9797279 -1.9797184 -1.9789365 -1.9789066 -1.9788915 -1.9788778 -1.9769039 -1.9768995 -1.9755995 -1.9755635 -1.9744925 -1.9744626 -1.9728623 -1.9728505 -0.1843017 -0.1632742 -0.0006883 0.0024174 0.2018461 0.2208274 0.3075994 0.3137143 0.4226444 0.4348200 0.4435349 0.4482886 0.4492998 0.4581631 0.5532628 0.5551495 0.5966185 0.6012881 0.6644500 0.6676583 0.7588095 0.7713385 0.7926109 0.8044676 0.8764726 0.8920477 1.0021134 1.0178183 1.3101728 1.3376079 1.3665273 1.3800353 1.4263444 1.4422811 1.5221024 1.5476238 1.5771572 1.5829209 1.7803831 1.7847270 1.8200044 1.8243244 1.8857558 1.9224227 1.9866385 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48403 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249271 -5.7249265 -3.2488767 -3.2488754 -3.2392550 -3.2392545 -3.2138505 -3.2138494 -1.9852209 -1.9851641 -1.9848238 -1.9848158 -1.9824026 -1.9823868 -1.9797273 -1.9797178 -1.9789364 -1.9789065 -1.9788921 -1.9788781 -1.9769034 -1.9768998 -1.9755990 -1.9755634 -1.9744920 -1.9744630 -1.9728619 -1.9728508 -0.1839163 -0.1635836 -0.0005873 0.0024157 0.2020849 0.2204400 0.3076467 0.3135556 0.4230256 0.4350614 0.4432376 0.4480678 0.4494291 0.4579959 0.5532908 0.5551147 0.5967106 0.6012253 0.6645155 0.6676179 0.7589722 0.7710808 0.7928615 0.8043531 0.8766087 0.8916941 1.0023032 1.0174863 1.3105972 1.3371192 1.3668603 1.3799471 1.4266140 1.4419868 1.5225103 1.5471822 1.5770822 1.5826587 1.7807247 1.7849824 1.8197649 1.8239906 1.8863329 1.9217813 1.9869983 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48458 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249270 -5.7249265 -3.2488775 -3.2488762 -3.2392549 -3.2392544 -3.2138504 -3.2138493 -1.9852206 -1.9851644 -1.9848235 -1.9848155 -1.9824026 -1.9823870 -1.9797267 -1.9797173 -1.9789362 -1.9789063 -1.9788926 -1.9788784 -1.9769030 -1.9769002 -1.9755984 -1.9755634 -1.9744915 -1.9744635 -1.9728616 -1.9728511 -0.1835319 -0.1638946 -0.0004878 0.0024124 0.2023266 0.2200548 0.3076958 0.3133990 0.4234061 0.4353020 0.4429375 0.4478479 0.4495590 0.4578295 0.5533189 0.5550801 0.5968022 0.6011620 0.6645807 0.6675770 0.7591363 0.7708248 0.7931112 0.8042347 0.8767499 0.8913429 1.0024954 1.0171566 1.3110229 1.3366315 1.3671907 1.3798535 1.4268825 1.4416944 1.5229189 1.5467411 1.5770130 1.5824018 1.7810621 1.7852302 1.8195322 1.8236610 1.8869112 1.9211409 1.9873604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48513 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249269 -5.7249264 -3.2488781 -3.2488769 -3.2392548 -3.2392544 -3.2138503 -3.2138493 -1.9852203 -1.9851647 -1.9848233 -1.9848153 -1.9824026 -1.9823871 -1.9797261 -1.9797169 -1.9789361 -1.9789062 -1.9788932 -1.9788788 -1.9769026 -1.9769005 -1.9755979 -1.9755634 -1.9744911 -1.9744639 -1.9728612 -1.9728514 -0.1831485 -0.1642072 -0.0003900 0.0024073 0.2025711 0.2196718 0.3077466 0.3132443 0.4237857 0.4355419 0.4426347 0.4476286 0.4496895 0.4576637 0.5533472 0.5550455 0.5968934 0.6010981 0.6646456 0.6675357 0.7593019 0.7705706 0.7933599 0.8041126 0.8768962 0.8909940 1.0026902 1.0168293 1.3114496 1.3361449 1.3675186 1.3797547 1.4271500 1.4414041 1.5233280 1.5463006 1.5769494 1.5821501 1.7813952 1.7854700 1.8193066 1.8233356 1.8874907 1.9205015 1.9877248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48568 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249269 -5.7249264 -3.2488788 -3.2488775 -3.2392548 -3.2392543 -3.2138502 -3.2138493 -1.9852201 -1.9851650 -1.9848230 -1.9848150 -1.9824026 -1.9823873 -1.9797255 -1.9797164 -1.9789359 -1.9789061 -1.9788937 -1.9788791 -1.9769022 -1.9769009 -1.9755974 -1.9755633 -1.9744906 -1.9744644 -1.9728608 -1.9728517 -0.1827660 -0.1645213 -0.0002938 0.0024005 0.2028184 0.2192910 0.3077991 0.3130915 0.4241645 0.4357811 0.4423292 0.4474100 0.4498206 0.4574985 0.5533756 0.5550110 0.5969841 0.6010338 0.6647100 0.6674939 0.7594689 0.7703180 0.7936077 0.8039867 0.8770477 0.8906475 1.0028874 1.0165043 1.3118776 1.3356592 1.3678437 1.3796506 1.4274164 1.4411156 1.5237378 1.5458605 1.5768916 1.5819037 1.7817237 1.7857015 1.8190884 1.8230148 1.8880714 1.9198629 1.9880915 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48623 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249268 -5.7249264 -3.2488795 -3.2488782 -3.2392547 -3.2392542 -3.2138501 -3.2138492 -1.9852198 -1.9851652 -1.9848228 -1.9848148 -1.9824025 -1.9823875 -1.9797250 -1.9797159 -1.9789358 -1.9789060 -1.9788942 -1.9788794 -1.9769017 -1.9769012 -1.9755968 -1.9755633 -1.9744901 -1.9744648 -1.9728605 -1.9728520 -0.1823846 -0.1648370 -0.0001993 0.0023920 0.2030685 0.2189124 0.3078535 0.3129408 0.4245425 0.4360195 0.4420212 0.4471920 0.4499523 0.4573341 0.5534041 0.5549766 0.5970744 0.6009689 0.6647741 0.6674516 0.7596374 0.7700672 0.7938544 0.8038571 0.8772042 0.8903034 1.0030871 1.0161816 1.3123067 1.3351746 1.3681662 1.3795412 1.4276819 1.4408291 1.5241482 1.5454210 1.5768395 1.5816625 1.7820474 1.7859243 1.8188781 1.8226986 1.8886534 1.9192254 1.9884604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48678 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249268 -5.7249263 -3.2488801 -3.2488788 -3.2392546 -3.2392542 -3.2138501 -3.2138492 -1.9852195 -1.9851655 -1.9848226 -1.9848146 -1.9824025 -1.9823876 -1.9797245 -1.9797155 -1.9789356 -1.9789058 -1.9788947 -1.9788797 -1.9769016 -1.9769013 -1.9755963 -1.9755633 -1.9744896 -1.9744653 -1.9728601 -1.9728523 -0.1820042 -0.1651543 -0.0001063 0.0023819 0.2033215 0.2185361 0.3079096 0.3127920 0.4249196 0.4362573 0.4417108 0.4469745 0.4500845 0.4571703 0.5534328 0.5549423 0.5971642 0.6009034 0.6648379 0.6674089 0.7598074 0.7698182 0.7941001 0.8037239 0.8773658 0.8899617 1.0032893 1.0158612 1.3127369 1.3346910 1.3684859 1.3794266 1.4279463 1.4405444 1.5245592 1.5449819 1.5767932 1.5814267 1.7823660 1.7861380 1.8186760 1.8223875 1.8892366 1.9185888 1.9888315 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48733 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249267 -5.7249263 -3.2488807 -3.2488794 -3.2392545 -3.2392541 -3.2138500 -3.2138492 -1.9852192 -1.9851658 -1.9848224 -1.9848144 -1.9824025 -1.9823878 -1.9797240 -1.9797151 -1.9789354 -1.9789057 -1.9788952 -1.9788799 -1.9769019 -1.9769009 -1.9755958 -1.9755634 -1.9744891 -1.9744658 -1.9728597 -1.9728526 -0.1816248 -0.1654732 -0.0000150 0.0023700 0.2035772 0.2181620 0.3079675 0.3126451 0.4252959 0.4364943 0.4413979 0.4467574 0.4502174 0.4570073 0.5534615 0.5549082 0.5972536 0.6008375 0.6649013 0.6673657 0.7599789 0.7695708 0.7943447 0.8035871 0.8775323 0.8896226 1.0034940 1.0155432 1.3131683 1.3342085 1.3688028 1.3793067 1.4282099 1.4402615 1.5249709 1.5445434 1.5767527 1.5811963 1.7826794 1.7863422 1.8184826 1.8220815 1.8898209 1.9179532 1.9892048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48789 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249267 -5.7249262 -3.2488812 -3.2488800 -3.2392544 -3.2392541 -3.2138499 -3.2138491 -1.9852189 -1.9851661 -1.9848222 -1.9848142 -1.9824025 -1.9823879 -1.9797235 -1.9797147 -1.9789352 -1.9789056 -1.9788957 -1.9788802 -1.9769023 -1.9769005 -1.9755953 -1.9755634 -1.9744886 -1.9744662 -1.9728594 -1.9728529 -0.1812465 -0.1657935 0.0000746 0.0023564 0.2038357 0.2177902 0.3080272 0.3125002 0.4256713 0.4367305 0.4410828 0.4465406 0.4503510 0.4568449 0.5534904 0.5548741 0.5973425 0.6007710 0.6649643 0.6673220 0.7601519 0.7693251 0.7945881 0.8034467 0.8777037 0.8892859 1.0037012 1.0152275 1.3136008 1.3337270 1.3691167 1.3791816 1.4284726 1.4399804 1.5253831 1.5441054 1.5767180 1.5809713 1.7829872 1.7865367 1.8182983 1.8217810 1.8904065 1.9173186 1.9895803 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48844 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249266 -5.7249262 -3.2488818 -3.2488805 -3.2392544 -3.2392541 -3.2138498 -3.2138491 -1.9852187 -1.9851664 -1.9848220 -1.9848140 -1.9824024 -1.9823880 -1.9797230 -1.9797143 -1.9789351 -1.9789054 -1.9788962 -1.9788805 -1.9769026 -1.9769000 -1.9755949 -1.9755634 -1.9744882 -1.9744667 -1.9728590 -1.9728532 -0.1808692 -0.1661154 0.0001626 0.0023411 0.2040970 0.2174206 0.3080886 0.3123573 0.4260459 0.4369661 0.4407654 0.4463241 0.4504851 0.4566831 0.5535194 0.5548402 0.5974310 0.6007041 0.6650269 0.6672779 0.7603263 0.7690812 0.7948303 0.8033029 0.8778800 0.8889519 1.0039108 1.0149142 1.3140345 1.3332465 1.3694278 1.3790513 1.4287344 1.4397010 1.5257960 1.5436679 1.5766890 1.5807517 1.7832892 1.7867209 1.8181234 1.8214863 1.8909933 1.9166849 1.9899579 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48899 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249266 -5.7249262 -3.2488823 -3.2488810 -3.2392543 -3.2392540 -3.2138498 -3.2138491 -1.9852184 -1.9851667 -1.9848219 -1.9848138 -1.9824024 -1.9823882 -1.9797226 -1.9797140 -1.9789348 -1.9789053 -1.9788967 -1.9788808 -1.9769030 -1.9768996 -1.9755944 -1.9755634 -1.9744877 -1.9744671 -1.9728587 -1.9728535 -0.1804930 -0.1664388 0.0002489 0.0023241 0.2043610 0.2170533 0.3081519 0.3122163 0.4264195 0.4372009 0.4404458 0.4461079 0.4506198 0.4565221 0.5535486 0.5548063 0.5975189 0.6006365 0.6650891 0.6672333 0.7605023 0.7688389 0.7950713 0.8031556 0.8780610 0.8886204 1.0041229 1.0146031 1.3144693 1.3327671 1.3697358 1.3789158 1.4289955 1.4394232 1.5262095 1.5432310 1.5766659 1.5805375 1.7835851 1.7868946 1.8179583 1.8211975 1.8915812 1.9160522 1.9903376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48954 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249265 -5.7249261 -3.2488828 -3.2488815 -3.2392542 -3.2392540 -3.2138497 -3.2138491 -1.9852181 -1.9851670 -1.9848217 -1.9848136 -1.9824023 -1.9823883 -1.9797221 -1.9797137 -1.9789346 -1.9789051 -1.9788971 -1.9788810 -1.9769033 -1.9768992 -1.9755939 -1.9755635 -1.9744872 -1.9744676 -1.9728583 -1.9728538 -0.1801179 -0.1667637 0.0003336 0.0023054 0.2046278 0.2166883 0.3082170 0.3120773 0.4267923 0.4374350 0.4401242 0.4458917 0.4507551 0.4563617 0.5535778 0.5547726 0.5976065 0.6005685 0.6651510 0.6671882 0.7606798 0.7685984 0.7953111 0.8030050 0.8782469 0.8882917 1.0043374 1.0142945 1.3149052 1.3322887 1.3700408 1.3787752 1.4292558 1.4391471 1.5266236 1.5427946 1.5766487 1.5803288 1.7838745 1.7870574 1.8178035 1.8209149 1.8921704 1.9154206 1.9907194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49009 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249265 -5.7249261 -3.2488832 -3.2488820 -3.2392542 -3.2392539 -3.2138496 -3.2138491 -1.9852178 -1.9851672 -1.9848215 -1.9848134 -1.9824023 -1.9823884 -1.9797217 -1.9797134 -1.9789344 -1.9789049 -1.9788976 -1.9788813 -1.9769037 -1.9768988 -1.9755935 -1.9755636 -1.9744867 -1.9744681 -1.9728579 -1.9728541 -0.1797439 -0.1670901 0.0004167 0.0022850 0.2048973 0.2163256 0.3082839 0.3119402 0.4271642 0.4376684 0.4398006 0.4456757 0.4508911 0.4562020 0.5536072 0.5547389 0.5976935 0.6005000 0.6652125 0.6671427 0.7608588 0.7683595 0.7955495 0.8028510 0.8784374 0.8879656 1.0045544 1.0139882 1.3153423 1.3318114 1.3703426 1.3786295 1.4295154 1.4388725 1.5270384 1.5423587 1.5766372 1.5801256 1.7841573 1.7872088 1.8176593 1.8206390 1.8927607 1.9147899 1.9911032 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49064 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249264 -5.7249261 -3.2488837 -3.2488825 -3.2392541 -3.2392539 -3.2138495 -3.2138490 -1.9852175 -1.9851675 -1.9848214 -1.9848132 -1.9824022 -1.9823885 -1.9797214 -1.9797131 -1.9789342 -1.9789048 -1.9788981 -1.9788816 -1.9769040 -1.9768983 -1.9755930 -1.9755636 -1.9744862 -1.9744685 -1.9728576 -1.9728544 -0.1793709 -0.1674180 0.0004981 0.0022629 0.2051695 0.2159652 0.3083526 0.3118051 0.4275352 0.4379011 0.4394750 0.4454598 0.4510276 0.4560430 0.5536367 0.5547054 0.5977801 0.6004309 0.6652736 0.6670967 0.7610393 0.7681224 0.7957866 0.8026937 0.8786326 0.8876423 1.0047739 1.0136842 1.3157804 1.3313351 1.3706413 1.3784786 1.4297743 1.4385994 1.5274537 1.5419233 1.5766317 1.5799279 1.7844331 1.7873485 1.8175261 1.8203699 1.8933522 1.9141602 1.9914891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49119 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249264 -5.7249261 -3.2488841 -3.2488829 -3.2392540 -3.2392539 -3.2138495 -3.2138490 -1.9852172 -1.9851678 -1.9848212 -1.9848130 -1.9824021 -1.9823886 -1.9797210 -1.9797128 -1.9789339 -1.9789046 -1.9788985 -1.9788818 -1.9769044 -1.9768979 -1.9755926 -1.9755637 -1.9744858 -1.9744690 -1.9728572 -1.9728547 -0.1789991 -0.1677474 0.0005778 0.0022391 0.2054445 0.2156072 0.3084231 0.3116719 0.4279052 0.4381331 0.4391475 0.4452438 0.4511648 0.4558846 0.5536664 0.5546720 0.5978662 0.6003613 0.6653342 0.6670503 0.7612213 0.7678869 0.7960222 0.8025333 0.8788323 0.8873218 1.0049959 1.0133826 1.3162198 1.3308599 1.3709367 1.3783228 1.4300327 1.4383278 1.5278696 1.5414885 1.5766320 1.5797358 1.7847015 1.7874763 1.8174042 1.8201081 1.8939449 1.9135315 1.9918770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49174 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249260 -3.2488844 -3.2488833 -3.2392540 -3.2392538 -3.2138494 -3.2138490 -1.9852169 -1.9851681 -1.9848211 -1.9848128 -1.9824020 -1.9823887 -1.9797206 -1.9797125 -1.9789337 -1.9789044 -1.9788989 -1.9788821 -1.9769047 -1.9768975 -1.9755922 -1.9755638 -1.9744853 -1.9744694 -1.9728569 -1.9728550 -0.1786283 -0.1680782 0.0006558 0.0022135 0.2057222 0.2152514 0.3084954 0.3115407 0.4282743 0.4383643 0.4388181 0.4450277 0.4513026 0.4557269 0.5536961 0.5546387 0.5979519 0.6002912 0.6653945 0.6670034 0.7614049 0.7676531 0.7962564 0.8023697 0.8790366 0.8870041 1.0052203 1.0130834 1.3166602 1.3303857 1.3712288 1.3781619 1.4302905 1.4380576 1.5282862 1.5410542 1.5766381 1.5795493 1.7849622 1.7875917 1.8172941 1.8198537 1.8945387 1.9129039 1.9922669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49229 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249260 -3.2488848 -3.2488836 -3.2392539 -3.2392538 -3.2138494 -3.2138490 -1.9852166 -1.9851683 -1.9848210 -1.9848127 -1.9824019 -1.9823888 -1.9797203 -1.9797123 -1.9789334 -1.9789043 -1.9788994 -1.9788823 -1.9769051 -1.9768971 -1.9755917 -1.9755639 -1.9744848 -1.9744699 -1.9728565 -1.9728553 -0.1782587 -0.1684105 0.0007322 0.0021863 0.2060025 0.2148981 0.3085696 0.3114114 0.4286424 0.4384870 0.4385949 0.4448116 0.4514410 0.4555698 0.5537260 0.5546055 0.5980370 0.6002206 0.6654544 0.6669560 0.7615901 0.7674210 0.7964891 0.8022029 0.8792454 0.8866893 1.0054471 1.0127865 1.3171018 1.3299125 1.3715175 1.3779960 1.4305478 1.4377887 1.5287033 1.5406204 1.5766502 1.5793684 1.7852149 1.7876944 1.8171960 1.8196072 1.8951337 1.9122773 1.9926588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49284 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249260 -3.2488851 -3.2488840 -3.2392539 -3.2392538 -3.2138493 -3.2138490 -1.9852162 -1.9851686 -1.9848209 -1.9848125 -1.9824019 -1.9823889 -1.9797200 -1.9797121 -1.9789332 -1.9789041 -1.9788998 -1.9788826 -1.9769054 -1.9768966 -1.9755913 -1.9755640 -1.9744843 -1.9744704 -1.9728562 -1.9728556 -0.1778903 -0.1687442 0.0008069 0.0021573 0.2062855 0.2145470 0.3086457 0.3112841 0.4290096 0.4381542 0.4388248 0.4445953 0.4515801 0.4554135 0.5537560 0.5545724 0.5981217 0.6001495 0.6655139 0.6669082 0.7617767 0.7671906 0.7967203 0.8020332 0.8794586 0.8863774 1.0056765 1.0124920 1.3175445 1.3294405 1.3718029 1.3778251 1.4308046 1.4375211 1.5291211 1.5401872 1.5766681 1.5791931 1.7854592 1.7877842 1.8171102 1.8193689 1.8957299 1.9116517 1.9930526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49339 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249260 -3.2488855 -3.2488843 -3.2392538 -3.2392538 -3.2138493 -3.2138490 -1.9852159 -1.9851689 -1.9848208 -1.9848124 -1.9824018 -1.9823890 -1.9797197 -1.9797119 -1.9789329 -1.9789039 -1.9789002 -1.9788828 -1.9769058 -1.9768962 -1.9755909 -1.9755641 -1.9744838 -1.9744708 -1.9728559 -1.9728558 -0.1775230 -0.1690793 0.0008800 0.0021267 0.2065712 0.2141984 0.3087235 0.3111587 0.4293758 0.4378196 0.4390541 0.4443788 0.4517197 0.4552577 0.5537861 0.5545394 0.5982059 0.6000778 0.6655730 0.6668599 0.7619650 0.7669619 0.7969498 0.8018604 0.8796762 0.8860685 1.0059082 1.0121999 1.3179883 1.3289694 1.3720847 1.3776494 1.4310611 1.4372547 1.5295394 1.5397545 1.5766920 1.5790235 1.7856947 1.7878609 1.8170371 1.8191392 1.8963272 1.9110271 1.9934484 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49394 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249260 -3.2488857 -3.2488846 -3.2392538 -3.2392538 -3.2138492 -3.2138490 -1.9852156 -1.9851692 -1.9848207 -1.9848122 -1.9824017 -1.9823890 -1.9797194 -1.9797118 -1.9789326 -1.9789037 -1.9789006 -1.9788830 -1.9769061 -1.9768958 -1.9755905 -1.9755642 -1.9744834 -1.9744713 -1.9728563 -1.9728555 -0.1771568 -0.1694159 0.0009514 0.0020943 0.2068596 0.2138521 0.3088033 0.3110353 0.4297410 0.4374834 0.4392826 0.4441620 0.4518600 0.4551027 0.5538163 0.5545065 0.5982896 0.6000056 0.6656317 0.6668112 0.7621547 0.7667349 0.7971778 0.8016847 0.8798980 0.8857626 1.0061424 1.0119102 1.3184332 1.3284995 1.3723630 1.3774688 1.4313172 1.4369894 1.5299583 1.5393224 1.5767217 1.5788595 1.7859211 1.7879242 1.8169768 1.8189184 1.8969257 1.9104035 1.9938460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49449 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249260 -3.2488860 -3.2488849 -3.2392537 -3.2392537 -3.2138492 -3.2138490 -1.9852153 -1.9852084 -1.9848279 -1.9848206 -1.9824015 -1.9823914 -1.9797311 -1.9797116 -1.9789323 -1.9789135 -1.9789044 -1.9788832 -1.9769093 -1.9769065 -1.9755917 -1.9755643 -1.9744829 -1.9744729 -1.9728600 -1.9728566 -0.1767918 -0.1697538 0.0010210 0.0020600 0.2071506 0.2135082 0.3088849 0.3109137 0.4301051 0.4371456 0.4395102 0.4439450 0.4520007 0.4549483 0.5538467 0.5544738 0.5983729 0.5999315 0.6656900 0.6667620 0.7623460 0.7665095 0.7974040 0.8015023 0.8801242 0.8854599 1.0063791 1.0116219 1.3188793 1.3280305 1.3726374 1.3772833 1.4315727 1.4367252 1.5303779 1.5388907 1.5767547 1.5787012 1.7861371 1.7879738 1.8169295 1.8187063 1.8975253 1.9097633 1.9942455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49504 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249259 -3.2488862 -3.2488851 -3.2392537 -3.2392537 -3.2138491 -3.2138490 -1.9852150 -1.9852088 -1.9848278 -1.9848205 -1.9824014 -1.9823914 -1.9797309 -1.9797115 -1.9789321 -1.9789139 -1.9789042 -1.9788835 -1.9769089 -1.9769068 -1.9755913 -1.9755644 -1.9744824 -1.9744734 -1.9728597 -1.9728569 -0.1764280 -0.1700932 0.0010891 0.0020243 0.2074442 0.2131667 0.3089683 0.3107942 0.4304682 0.4368063 0.4397375 0.4437278 0.4521422 0.4547946 0.5538771 0.5544411 0.5984556 0.5998583 0.6657479 0.6667124 0.7625389 0.7662858 0.7976285 0.8013209 0.8803545 0.8851602 1.0066182 1.0113369 1.3193264 1.3275627 1.3729084 1.3770931 1.4318283 1.4364621 1.5307980 1.5384597 1.5767962 1.5785486 1.7863442 1.7880097 1.8168955 1.8185044 1.8981260 1.9091418 1.9946469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49559 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249259 -3.2488864 -3.2488854 -3.2392537 -3.2392537 -3.2138491 -3.2138490 -1.9852146 -1.9852092 -1.9848277 -1.9848204 -1.9824013 -1.9823915 -1.9797306 -1.9797114 -1.9789317 -1.9789143 -1.9789040 -1.9788837 -1.9769086 -1.9769072 -1.9755910 -1.9755646 -1.9744819 -1.9744738 -1.9728593 -1.9728572 -0.1760654 -0.1704339 0.0011554 0.0019868 0.2077405 0.2128277 0.3090536 0.3106765 0.4308303 0.4364654 0.4399640 0.4435101 0.4522844 0.4546415 0.5539077 0.5544086 0.5985379 0.5997846 0.6658053 0.6666623 0.7627334 0.7660637 0.7978512 0.8011367 0.8805890 0.8848637 1.0068598 1.0110543 1.3197747 1.3270960 1.3731756 1.3768982 1.4320837 1.4362000 1.5312187 1.5380292 1.5768437 1.5784018 1.7865410 1.7880317 1.8168749 1.8183125 1.8987279 1.9085214 1.9950502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49615 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249259 -3.2488866 -3.2488855 -3.2392537 -3.2392536 -3.2138490 -3.2138490 -1.9852143 -1.9852096 -1.9848276 -1.9848204 -1.9824012 -1.9823915 -1.9797304 -1.9797113 -1.9789314 -1.9789147 -1.9789038 -1.9788839 -1.9769082 -1.9769075 -1.9755906 -1.9755647 -1.9744814 -1.9744743 -1.9728590 -1.9728575 -0.1757040 -0.1707760 0.0012200 0.0019476 0.2080393 0.2124910 0.3091408 0.3105608 0.4311913 0.4361231 0.4401900 0.4432921 0.4524272 0.4544891 0.5539384 0.5543761 0.5986196 0.5997104 0.6658624 0.6666118 0.7629295 0.7658433 0.7980721 0.8009498 0.8808275 0.8845705 1.0071037 1.0107741 1.3202240 1.3266303 1.3734391 1.3766986 1.4323391 1.4359387 1.5316401 1.5375993 1.5768970 1.5782607 1.7867272 1.7880398 1.8168677 1.8181309 1.8993309 1.9079020 1.9954552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49670 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249259 -3.2488868 -3.2488857 -3.2392537 -3.2392536 -3.2138490 -3.2138490 -1.9852140 -1.9852100 -1.9848274 -1.9848203 -1.9824010 -1.9823916 -1.9797302 -1.9797112 -1.9789311 -1.9789151 -1.9789036 -1.9788841 -1.9769079 -1.9769078 -1.9755903 -1.9755649 -1.9744810 -1.9744748 -1.9728586 -1.9728578 -0.1753438 -0.1711195 0.0012830 0.0019067 0.2083408 0.2121568 0.3092298 0.3104471 0.4315512 0.4357794 0.4404153 0.4430738 0.4525706 0.4543373 0.5539692 0.5543438 0.5987009 0.5996356 0.6659190 0.6665608 0.7631271 0.7656246 0.7982911 0.8007603 0.8810701 0.8842805 1.0073502 1.0104963 1.3206745 1.3261656 1.3736988 1.3764943 1.4325943 1.4356783 1.5320620 1.5371700 1.5769563 1.5781254 1.7869024 1.7880338 1.8168741 1.8179601 1.8999351 1.9072837 1.9958620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49725 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249259 -3.2488869 -3.2488859 -3.2392537 -3.2392536 -3.2138490 -3.2138489 -1.9852136 -1.9852104 -1.9848274 -1.9848203 -1.9824009 -1.9823916 -1.9797301 -1.9797112 -1.9789308 -1.9789155 -1.9789034 -1.9788843 -1.9769082 -1.9769074 -1.9755899 -1.9755651 -1.9744805 -1.9744752 -1.9728583 -1.9728581 -0.1749848 -0.1714643 0.0013443 0.0018641 0.2086448 0.2118251 0.3093208 0.3103352 0.4319100 0.4354342 0.4406399 0.4428550 0.4527146 0.4541862 0.5540002 0.5543116 0.5987817 0.5995604 0.6659752 0.6665094 0.7633264 0.7654075 0.7985081 0.8005682 0.8813167 0.8839938 1.0075990 1.0102209 1.3211261 1.3257021 1.3739545 1.3762854 1.4328496 1.4354187 1.5324845 1.5367412 1.5770214 1.5779959 1.7870662 1.7880138 1.8168940 1.8178003 1.9005403 1.9066665 1.9962707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 848.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49780 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488873 -3.2488872 -3.2392539 -3.2392537 -3.2138494 -3.2138492 -1.9852158 -1.9852129 -1.9848360 -1.9848355 -1.9824417 -1.9824409 -1.9797299 -1.9797295 -1.9789343 -1.9789314 -1.9789123 -1.9789105 -1.9769115 -1.9769086 -1.9755978 -1.9755955 -1.9744803 -1.9744765 -1.9728614 -1.9728588 -0.1746270 -0.1718107 0.0014038 0.0018194 0.2089514 0.2114958 0.3094122 0.3102230 0.4322674 0.4350859 0.4408636 0.4426357 0.4528550 0.4540355 0.5540248 0.5542773 0.5988604 0.5994846 0.6660253 0.6664560 0.7635269 0.7651918 0.7987224 0.8003648 0.8815671 0.8837055 1.0078494 1.0099468 1.3215787 1.3252394 1.3742060 1.3760701 1.4331049 1.4351582 1.5329075 1.5363129 1.5770922 1.5778718 1.7872178 1.7879768 1.8169089 1.8176499 1.9011460 1.9060365 1.9966787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49835 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488873 -3.2392538 -3.2392537 -3.2138494 -3.2138492 -1.9852154 -1.9852133 -1.9848359 -1.9848355 -1.9824416 -1.9824411 -1.9797298 -1.9797295 -1.9789340 -1.9789318 -1.9789121 -1.9789107 -1.9769111 -1.9769090 -1.9755975 -1.9755958 -1.9744798 -1.9744770 -1.9728611 -1.9728591 -0.1742705 -0.1721582 0.0014617 0.0017734 0.2092606 0.2111689 0.3095069 0.3101150 0.4326240 0.4347380 0.4410871 0.4424160 0.4530003 0.4538857 0.5540559 0.5542453 0.5989401 0.5994083 0.6660807 0.6664037 0.7637294 0.7649780 0.7989354 0.8001676 0.8818214 0.8834257 1.0081031 1.0096762 1.3220324 1.3247780 1.3744538 1.3758522 1.4333604 1.4349000 1.5333312 1.5358852 1.5771691 1.5777539 1.7873578 1.7879287 1.8169560 1.8175133 1.9017535 1.9054214 1.9970909 1.9995992 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49890 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392538 -3.2392538 -3.2138493 -3.2138492 -1.9852151 -1.9852136 -1.9848358 -1.9848355 -1.9824415 -1.9824412 -1.9797297 -1.9797295 -1.9789337 -1.9789322 -1.9789119 -1.9789110 -1.9769107 -1.9769093 -1.9755972 -1.9755961 -1.9744794 -1.9744775 -1.9728607 -1.9728594 -0.1739153 -0.1725070 0.0015179 0.0017257 0.2095723 0.2108446 0.3096035 0.3100088 0.4329794 0.4343888 0.4413099 0.4421959 0.4531463 0.4537365 0.5540872 0.5542135 0.5990194 0.5993316 0.6661356 0.6663510 0.7639334 0.7647658 0.7991463 0.7999680 0.8820796 0.8831493 1.0083593 1.0094080 1.3224873 1.3243177 1.3746974 1.3756299 1.4336161 1.4346423 1.5337554 1.5354581 1.5772519 1.5776418 1.7874855 1.7878669 1.8170165 1.8173888 1.9023621 1.9048073 1.9975047 1.9991770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49945 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852147 -1.9852140 -1.9848357 -1.9848356 -1.9824415 -1.9824413 -1.9797296 -1.9797295 -1.9789333 -1.9789326 -1.9789116 -1.9789112 -1.9769104 -1.9769097 -1.9755969 -1.9755963 -1.9744789 -1.9744780 -1.9728604 -1.9728598 -0.1735613 -0.1728571 0.0015724 0.0016763 0.2098866 0.2105228 0.3097019 0.3099046 0.4333336 0.4340383 0.4415322 0.4419752 0.4532929 0.4535880 0.5541186 0.5541817 0.5990982 0.5992543 0.6661901 0.6662978 0.7641391 0.7645553 0.7993551 0.7997660 0.8823415 0.8828764 1.0086178 1.0091422 1.3229433 1.3238584 1.3749369 1.3754032 1.4338721 1.4343851 1.5341802 1.5350316 1.5773406 1.5775355 1.7876005 1.7877915 1.8170902 1.8172766 1.9029717 1.9041944 1.9979203 1.9987565 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.50000 Z MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852144 -1.9852144 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789329 -1.9789329 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755966 -1.9755966 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732086 -0.1732086 0.0016252 0.0016252 0.2102034 0.2102034 0.3098023 0.3098023 0.4336866 0.4336866 0.4417540 0.4417540 0.4534401 0.4534401 0.5541501 0.5541501 0.5991765 0.5991765 0.6662441 0.6662441 0.7643464 0.7643464 0.7995617 0.7995617 0.8826071 0.8826071 1.0088788 1.0088788 1.3234003 1.3234003 1.3751722 1.3751722 1.4341284 1.4341284 1.5346056 1.5346056 1.5774351 1.5774351 1.7877026 1.7877026 1.8171770 1.8171770 1.9035825 1.9035825 1.9983375 1.9983375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00113 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852144 -1.9852144 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755966 -1.9755966 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732084 -0.1732084 0.0016248 0.0016248 0.2102028 0.2102028 0.3098032 0.3098032 0.4336865 0.4336865 0.4417522 0.4417522 0.4534426 0.4534426 0.5541498 0.5541498 0.5991762 0.5991762 0.6662441 0.6662441 0.7643451 0.7643451 0.7995628 0.7995628 0.8826079 0.8826079 1.0088803 1.0088803 1.3233909 1.3233909 1.3751715 1.3751715 1.4341347 1.4341347 1.5346049 1.5346049 1.5774356 1.5774356 1.7877023 1.7877023 1.8171769 1.8171769 1.9035880 1.9035880 1.9983253 1.9983253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7930.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00225 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852144 -1.9852144 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755966 -1.9755966 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732079 -0.1732079 0.0016238 0.0016238 0.2102010 0.2102010 0.3098057 0.3098057 0.4336865 0.4336865 0.4417467 0.4417467 0.4534500 0.4534500 0.5541488 0.5541488 0.5991751 0.5991751 0.6662442 0.6662442 0.7643411 0.7643411 0.7995663 0.7995663 0.8826103 0.8826103 1.0088850 1.0088850 1.3233626 1.3233626 1.3751697 1.3751697 1.4341534 1.4341534 1.5346027 1.5346027 1.5774370 1.5774370 1.7877013 1.7877013 1.8171768 1.8171768 1.9036045 1.9036045 1.9982887 1.9982887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00338 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852144 -1.9852144 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755966 -1.9755966 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732070 -0.1732070 0.0016222 0.0016222 0.2101980 0.2101980 0.3098098 0.3098098 0.4336864 0.4336864 0.4417377 0.4417377 0.4534623 0.4534623 0.5541471 0.5541471 0.5991734 0.5991734 0.6662442 0.6662442 0.7643346 0.7643346 0.7995721 0.7995721 0.8826142 0.8826142 1.0088928 1.0088928 1.3233155 1.3233155 1.3751666 1.3751666 1.4341846 1.4341846 1.5345991 1.5345991 1.5774393 1.5774393 1.7876996 1.7876996 1.8171765 1.8171765 1.9036319 1.9036319 1.9982278 1.9982278 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00450 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852144 -1.9852144 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755966 -1.9755966 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732057 -0.1732057 0.0016198 0.0016198 0.2101937 0.2101937 0.3098156 0.3098156 0.4336864 0.4336864 0.4417251 0.4417251 0.4534796 0.4534796 0.5541447 0.5541447 0.5991709 0.5991709 0.6662442 0.6662442 0.7643254 0.7643254 0.7995802 0.7995802 0.8826198 0.8826198 1.0089037 1.0089037 1.3232496 1.3232496 1.3751621 1.3751621 1.4342282 1.4342282 1.5345940 1.5345940 1.5774426 1.5774426 1.7876972 1.7876972 1.8171761 1.8171761 1.9036703 1.9036703 1.9981431 1.9981431 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00563 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852143 -1.9852143 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755966 -1.9755966 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732042 -0.1732042 0.0016168 0.0016168 0.2101883 0.2101883 0.3098231 0.3098231 0.4336862 0.4336862 0.4417089 0.4417089 0.4535017 0.4535017 0.5541417 0.5541417 0.5991678 0.5991678 0.6662443 0.6662443 0.7643136 0.7643136 0.7995907 0.7995907 0.8826269 0.8826269 1.0089176 1.0089176 1.3231651 1.3231651 1.3751563 1.3751563 1.4342842 1.4342842 1.5345874 1.5345874 1.5774469 1.5774469 1.7876941 1.7876941 1.8171757 1.8171757 1.9037197 1.9037197 1.9980349 1.9980349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00676 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852143 -1.9852143 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755965 -1.9755965 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732022 -0.1732022 0.0016131 0.0016131 0.2101816 0.2101816 0.3098322 0.3098322 0.4336861 0.4336861 0.4416892 0.4416892 0.4535287 0.4535287 0.5541380 0.5541380 0.5991640 0.5991640 0.6662443 0.6662443 0.7642992 0.7642992 0.7996035 0.7996035 0.8826356 0.8826356 1.0089347 1.0089347 1.3230620 1.3230620 1.3751491 1.3751491 1.4343526 1.4343526 1.5345795 1.5345795 1.5774520 1.5774520 1.7876903 1.7876903 1.8171753 1.8171753 1.9037799 1.9037799 1.9979038 1.9979038 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00788 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852143 -1.9852143 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755965 -1.9755965 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1731999 -0.1731999 0.0016087 0.0016087 0.2101738 0.2101738 0.3098430 0.3098430 0.4336859 0.4336859 0.4416661 0.4416661 0.4535604 0.4535604 0.5541336 0.5541336 0.5991595 0.5991595 0.6662444 0.6662444 0.7642822 0.7642822 0.7996185 0.7996185 0.8826458 0.8826458 1.0089549 1.0089549 1.3229405 1.3229405 1.3751403 1.3751403 1.4344333 1.4344333 1.5345701 1.5345701 1.5774582 1.5774582 1.7876857 1.7876857 1.8171749 1.8171749 1.9038510 1.9038510 1.9977505 1.9977505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00901 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852143 -1.9852143 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789331 -1.9789331 -1.9789113 -1.9789113 -1.9769100 -1.9769100 -1.9755965 -1.9755965 -1.9744784 -1.9744784 -1.9728602 -1.9728602 -0.1731973 -0.1731973 0.0016037 0.0016037 0.2101647 0.2101647 0.3098554 0.3098554 0.4336857 0.4336857 0.4416395 0.4416395 0.4535969 0.4535969 0.5541286 0.5541286 0.5991543 0.5991543 0.6662445 0.6662445 0.7642626 0.7642626 0.7996359 0.7996359 0.8826577 0.8826577 1.0089782 1.0089782 1.3228007 1.3228007 1.3751299 1.3751299 1.4345263 1.4345263 1.5345592 1.5345592 1.5774653 1.5774653 1.7876803 1.7876803 1.8171747 1.8171747 1.9039329 1.9039329 1.9975755 1.9975755 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01014 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852120 -1.9852120 -1.9848243 -1.9848243 -1.9823963 -1.9823963 -1.9797215 -1.9797215 -1.9789287 -1.9789287 -1.9788888 -1.9788888 -1.9769077 -1.9769077 -1.9755776 -1.9755776 -1.9744777 -1.9744777 -1.9728583 -1.9728583 -0.1731942 -0.1731942 0.0015982 0.0015982 0.2101544 0.2101544 0.3098714 0.3098714 0.4336864 0.4336864 0.4416098 0.4416098 0.4536404 0.4536404 0.5541270 0.5541270 0.5991492 0.5991492 0.6662483 0.6662483 0.7642406 0.7642406 0.7996605 0.7996605 0.8826735 0.8826735 1.0090056 1.0090056 1.3226430 1.3226430 1.3751188 1.3751188 1.4346322 1.4346322 1.5345470 1.5345470 1.5774737 1.5774737 1.7876762 1.7876762 1.8171832 1.8171832 1.9040343 1.9040343 1.9973814 1.9973814 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01126 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852120 -1.9852120 -1.9848244 -1.9848244 -1.9823963 -1.9823963 -1.9797215 -1.9797215 -1.9789289 -1.9789289 -1.9788887 -1.9788887 -1.9769076 -1.9769076 -1.9755775 -1.9755775 -1.9744777 -1.9744777 -1.9728583 -1.9728583 -0.1731908 -0.1731908 0.0015918 0.0015918 0.2101429 0.2101429 0.3098871 0.3098871 0.4336862 0.4336862 0.4415766 0.4415766 0.4536862 0.4536862 0.5541206 0.5541206 0.5991426 0.5991426 0.6662484 0.6662484 0.7642158 0.7642158 0.7996824 0.7996824 0.8826885 0.8826885 1.0090352 1.0090352 1.3224671 1.3224671 1.3751048 1.3751048 1.4347495 1.4347495 1.5345334 1.5345334 1.5774827 1.5774827 1.7876691 1.7876691 1.8171833 1.8171833 1.9041378 1.9041378 1.9971657 1.9971657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01239 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852120 -1.9852120 -1.9848244 -1.9848244 -1.9823964 -1.9823964 -1.9797215 -1.9797215 -1.9789290 -1.9789290 -1.9788885 -1.9788885 -1.9769076 -1.9769076 -1.9755775 -1.9755775 -1.9744777 -1.9744777 -1.9728583 -1.9728583 -0.1731871 -0.1731871 0.0015847 0.0015847 0.2101303 0.2101303 0.3099045 0.3099045 0.4336859 0.4336859 0.4415403 0.4415403 0.4537365 0.4537365 0.5541136 0.5541136 0.5991353 0.5991353 0.6662485 0.6662485 0.7641884 0.7641884 0.7997066 0.7997066 0.8827051 0.8827051 1.0090678 1.0090678 1.3222736 1.3222736 1.3750887 1.3750887 1.4348789 1.4348789 1.5345183 1.5345183 1.5774927 1.5774927 1.7876611 1.7876611 1.8171838 1.8171838 1.9042520 1.9042520 1.9969309 1.9969309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01351 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852120 -1.9852120 -1.9848245 -1.9848245 -1.9823964 -1.9823964 -1.9797215 -1.9797215 -1.9789291 -1.9789291 -1.9788884 -1.9788884 -1.9769076 -1.9769076 -1.9755775 -1.9755775 -1.9744776 -1.9744776 -1.9728584 -1.9728584 -0.1731831 -0.1731831 0.0015770 0.0015770 0.2101164 0.2101164 0.3099235 0.3099235 0.4336855 0.4336855 0.4415008 0.4415008 0.4537912 0.4537912 0.5541059 0.5541059 0.5991274 0.5991274 0.6662486 0.6662486 0.7641585 0.7641585 0.7997330 0.7997330 0.8827233 0.8827233 1.0091035 1.0091035 1.3220627 1.3220627 1.3750704 1.3750704 1.4350202 1.4350202 1.5345019 1.5345019 1.5775037 1.5775037 1.7876522 1.7876522 1.8171847 1.8171847 1.9043767 1.9043767 1.9966779 1.9966779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01464 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852120 -1.9852120 -1.9848245 -1.9848245 -1.9823964 -1.9823964 -1.9797215 -1.9797215 -1.9789293 -1.9789293 -1.9788883 -1.9788883 -1.9769076 -1.9769076 -1.9755775 -1.9755775 -1.9744776 -1.9744776 -1.9728584 -1.9728584 -0.1731787 -0.1731787 0.0015686 0.0015686 0.2101013 0.2101013 0.3099442 0.3099442 0.4336851 0.4336851 0.4414582 0.4414582 0.4538503 0.4538503 0.5540975 0.5540975 0.5991187 0.5991187 0.6662488 0.6662488 0.7641261 0.7641261 0.7997616 0.7997616 0.8827431 0.8827431 1.0091423 1.0091423 1.3218344 1.3218344 1.3750498 1.3750498 1.4351734 1.4351734 1.5344842 1.5344842 1.5775156 1.5775156 1.7876422 1.7876422 1.8171862 1.8171862 1.9045120 1.9045120 1.9964077 1.9964077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01577 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852119 -1.9852119 -1.9848246 -1.9848246 -1.9823965 -1.9823965 -1.9797215 -1.9797215 -1.9789294 -1.9789294 -1.9788882 -1.9788882 -1.9769076 -1.9769076 -1.9755774 -1.9755774 -1.9744776 -1.9744776 -1.9728585 -1.9728585 -0.1731739 -0.1731739 0.0015595 0.0015595 0.2100850 0.2100850 0.3099665 0.3099665 0.4336847 0.4336847 0.4414128 0.4414128 0.4539137 0.4539137 0.5540884 0.5540884 0.5991093 0.5991093 0.6662489 0.6662489 0.7640911 0.7640911 0.7997924 0.7997924 0.8827644 0.8827644 1.0091842 1.0091842 1.3215893 1.3215893 1.3750266 1.3750266 1.4353383 1.4353383 1.5344651 1.5344651 1.5775286 1.5775286 1.7876312 1.7876312 1.8171884 1.8171884 1.9046576 1.9046576 1.9961210 1.9961210 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01689 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852119 -1.9852119 -1.9848246 -1.9848246 -1.9823965 -1.9823965 -1.9797215 -1.9797215 -1.9789296 -1.9789296 -1.9788881 -1.9788881 -1.9769076 -1.9769076 -1.9755774 -1.9755774 -1.9744775 -1.9744775 -1.9728585 -1.9728585 -0.1731688 -0.1731688 0.0015498 0.0015498 0.2100675 0.2100675 0.3099904 0.3099904 0.4336842 0.4336842 0.4413644 0.4413644 0.4539813 0.4539813 0.5540787 0.5540787 0.5990993 0.5990993 0.6662490 0.6662490 0.7640536 0.7640536 0.7998254 0.7998254 0.8827874 0.8827874 1.0092292 1.0092292 1.3213274 1.3213274 1.3750008 1.3750008 1.4355148 1.4355148 1.5344446 1.5344446 1.5775426 1.5775426 1.7876190 1.7876190 1.8171914 1.8171914 1.9048136 1.9048136 1.9958190 1.9958190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01802 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852119 -1.9852119 -1.9848247 -1.9848247 -1.9823965 -1.9823965 -1.9797216 -1.9797216 -1.9789297 -1.9789297 -1.9788879 -1.9788879 -1.9769076 -1.9769076 -1.9755773 -1.9755773 -1.9744775 -1.9744775 -1.9728585 -1.9728585 -0.1731634 -0.1731634 0.0015393 0.0015393 0.2100489 0.2100489 0.3100160 0.3100160 0.4336837 0.4336837 0.4413133 0.4413133 0.4540530 0.4540530 0.5540683 0.5540683 0.5990886 0.5990886 0.6662492 0.6662492 0.7640137 0.7640137 0.7998606 0.7998606 0.8828120 0.8828120 1.0092774 1.0092774 1.3210492 1.3210492 1.3749721 1.3749721 1.4357029 1.4357029 1.5344229 1.5344229 1.5775576 1.5775576 1.7876057 1.7876057 1.8171953 1.8171953 1.9049799 1.9049799 1.9955023 1.9955023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01914 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852119 -1.9852119 -1.9848248 -1.9848248 -1.9823966 -1.9823966 -1.9797216 -1.9797216 -1.9789298 -1.9789298 -1.9788878 -1.9788878 -1.9769075 -1.9769075 -1.9755773 -1.9755773 -1.9744775 -1.9744775 -1.9728586 -1.9728586 -0.1731576 -0.1731576 0.0015283 0.0015283 0.2100290 0.2100290 0.3100432 0.3100432 0.4336831 0.4336831 0.4412596 0.4412596 0.4541287 0.4541287 0.5540572 0.5540572 0.5990772 0.5990772 0.6662494 0.6662494 0.7639712 0.7639712 0.7998980 0.7998980 0.8828381 0.8828381 1.0093286 1.0093286 1.3207548 1.3207548 1.3749403 1.3749403 1.4359023 1.4359023 1.5343999 1.5343999 1.5775736 1.5775736 1.7875910 1.7875910 1.8172003 1.8172003 1.9051563 1.9051563 1.9951720 1.9951720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02027 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852119 -1.9852119 -1.9848248 -1.9848248 -1.9823966 -1.9823966 -1.9797216 -1.9797216 -1.9789300 -1.9789300 -1.9788877 -1.9788877 -1.9769075 -1.9769075 -1.9755772 -1.9755772 -1.9744774 -1.9744774 -1.9728586 -1.9728586 -0.1731514 -0.1731514 0.0015165 0.0015165 0.2100080 0.2100080 0.3100720 0.3100720 0.4336825 0.4336825 0.4412033 0.4412033 0.4542083 0.4542083 0.5540455 0.5540455 0.5990650 0.5990650 0.6662495 0.6662495 0.7639263 0.7639263 0.7999375 0.7999375 0.8828659 0.8828659 1.0093828 1.0093828 1.3204447 1.3204447 1.3749053 1.3749053 1.4361129 1.4361129 1.5343757 1.5343757 1.5775906 1.5775906 1.7875751 1.7875751 1.8172065 1.8172065 1.9053427 1.9053427 1.9948287 1.9948287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02140 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852118 -1.9852118 -1.9848249 -1.9848249 -1.9823966 -1.9823966 -1.9797216 -1.9797216 -1.9789301 -1.9789301 -1.9788876 -1.9788876 -1.9769075 -1.9769075 -1.9755772 -1.9755772 -1.9744774 -1.9744774 -1.9728587 -1.9728587 -0.1731449 -0.1731449 0.0015041 0.0015041 0.2099858 0.2099858 0.3101025 0.3101025 0.4336818 0.4336818 0.4411445 0.4411445 0.4542918 0.4542918 0.5540331 0.5540331 0.5990522 0.5990522 0.6662497 0.6662497 0.7638790 0.7638790 0.7999791 0.7999791 0.8828953 0.8828953 1.0094402 1.0094402 1.3201190 1.3201190 1.3748668 1.3748668 1.4363346 1.4363346 1.5343502 1.5343502 1.5776087 1.5776087 1.7875578 1.7875578 1.8172141 1.8172141 1.9055391 1.9055391 1.9944735 1.9944735 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02252 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852118 -1.9852118 -1.9848249 -1.9848249 -1.9823967 -1.9823967 -1.9797216 -1.9797216 -1.9789303 -1.9789303 -1.9788875 -1.9788875 -1.9769075 -1.9769075 -1.9755771 -1.9755771 -1.9744773 -1.9744773 -1.9728587 -1.9728587 -0.1731380 -0.1731380 0.0014910 0.0014910 0.2099624 0.2099624 0.3101345 0.3101345 0.4336810 0.4336810 0.4410833 0.4410833 0.4543789 0.4543789 0.5540201 0.5540201 0.5990388 0.5990388 0.6662499 0.6662499 0.7638292 0.7638292 0.8000228 0.8000228 0.8829263 0.8829263 1.0095007 1.0095007 1.3197782 1.3197782 1.3748247 1.3748247 1.4365671 1.4365671 1.5343235 1.5343235 1.5776279 1.5776279 1.7875390 1.7875390 1.8172231 1.8172231 1.9057453 1.9057453 1.9941070 1.9941070 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02365 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852118 -1.9852118 -1.9848250 -1.9848250 -1.9823967 -1.9823967 -1.9797216 -1.9797216 -1.9789304 -1.9789304 -1.9788873 -1.9788873 -1.9769075 -1.9769075 -1.9755770 -1.9755770 -1.9744773 -1.9744773 -1.9728588 -1.9728588 -0.1731308 -0.1731308 0.0014772 0.0014772 0.2099379 0.2099379 0.3101682 0.3101682 0.4336801 0.4336801 0.4410199 0.4410199 0.4544697 0.4544697 0.5540064 0.5540064 0.5990246 0.5990246 0.6662501 0.6662501 0.7637770 0.7637770 0.8000685 0.8000685 0.8829588 0.8829588 1.0095643 1.0095643 1.3194226 1.3194226 1.3747788 1.3747788 1.4368105 1.4368105 1.5342957 1.5342957 1.5776481 1.5776481 1.7875186 1.7875186 1.8172338 1.8172338 1.9059612 1.9059612 1.9937299 1.9937299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02477 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852117 -1.9852117 -1.9848251 -1.9848251 -1.9823967 -1.9823967 -1.9797216 -1.9797216 -1.9789306 -1.9789306 -1.9788872 -1.9788872 -1.9769074 -1.9769074 -1.9755770 -1.9755770 -1.9744772 -1.9744772 -1.9728589 -1.9728589 -0.1731233 -0.1731233 0.0014628 0.0014628 0.2099122 0.2099122 0.3102035 0.3102035 0.4336792 0.4336792 0.4409543 0.4409543 0.4545640 0.4545640 0.5539920 0.5539920 0.5990097 0.5990097 0.6662503 0.6662503 0.7637225 0.7637225 0.8001163 0.8001163 0.8829931 0.8829931 1.0096309 1.0096309 1.3190525 1.3190525 1.3747289 1.3747289 1.4370643 1.4370643 1.5342668 1.5342668 1.5776694 1.5776694 1.7874966 1.7874966 1.8172464 1.8172464 1.9061867 1.9061867 1.9933431 1.9933431 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02590 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852117 -1.9852117 -1.9848251 -1.9848251 -1.9823968 -1.9823968 -1.9797216 -1.9797216 -1.9789307 -1.9789307 -1.9788871 -1.9788871 -1.9769074 -1.9769074 -1.9755769 -1.9755769 -1.9744772 -1.9744772 -1.9728589 -1.9728589 -0.1731154 -0.1731154 0.0014477 0.0014477 0.2098853 0.2098853 0.3102404 0.3102404 0.4336782 0.4336782 0.4408867 0.4408867 0.4546618 0.4546618 0.5539770 0.5539770 0.5989942 0.5989942 0.6662506 0.6662506 0.7636656 0.7636656 0.8001661 0.8001661 0.8830289 0.8830289 1.0097006 1.0097006 1.3186682 1.3186682 1.3746748 1.3746748 1.4373286 1.4373286 1.5342367 1.5342367 1.5776919 1.5776919 1.7874729 1.7874729 1.8172609 1.8172609 1.9064217 1.9064217 1.9929472 1.9929472 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02703 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852116 -1.9852116 -1.9848252 -1.9848252 -1.9823968 -1.9823968 -1.9797216 -1.9797216 -1.9789309 -1.9789309 -1.9788870 -1.9788870 -1.9769074 -1.9769074 -1.9755768 -1.9755768 -1.9744771 -1.9744771 -1.9728590 -1.9728590 -0.1731071 -0.1731071 0.0014319 0.0014319 0.2098573 0.2098573 0.3102790 0.3102790 0.4336771 0.4336771 0.4408170 0.4408170 0.4547629 0.4547629 0.5539613 0.5539613 0.5989780 0.5989780 0.6662508 0.6662508 0.7636064 0.7636064 0.8002179 0.8002179 0.8830663 0.8830663 1.0097734 1.0097734 1.3182701 1.3182701 1.3746163 1.3746163 1.4376030 1.4376030 1.5342056 1.5342056 1.5777154 1.5777154 1.7874474 1.7874474 1.8172776 1.8172776 1.9066660 1.9066660 1.9925428 1.9925428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02815 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852116 -1.9852116 -1.9848253 -1.9848253 -1.9823968 -1.9823968 -1.9797216 -1.9797216 -1.9789311 -1.9789311 -1.9788868 -1.9788868 -1.9769074 -1.9769074 -1.9755768 -1.9755768 -1.9744771 -1.9744771 -1.9728590 -1.9728590 -0.1730985 -0.1730985 0.0014155 0.0014155 0.2098281 0.2098281 0.3103191 0.3103191 0.4336759 0.4336759 0.4407456 0.4407456 0.4548673 0.4548673 0.5539450 0.5539450 0.5989610 0.5989610 0.6662511 0.6662511 0.7635449 0.7635449 0.8002716 0.8002716 0.8831054 0.8831054 1.0098493 1.0098493 1.3178586 1.3178586 1.3745533 1.3745533 1.4378873 1.4378873 1.5341734 1.5341734 1.5777401 1.5777401 1.7874201 1.7874201 1.8172966 1.8172966 1.9069194 1.9069194 1.9921305 1.9921305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02928 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852116 -1.9852116 -1.9848253 -1.9848253 -1.9823969 -1.9823969 -1.9797216 -1.9797216 -1.9789312 -1.9789312 -1.9788867 -1.9788867 -1.9769073 -1.9769073 -1.9755767 -1.9755767 -1.9744770 -1.9744770 -1.9728591 -1.9728591 -0.1730895 -0.1730895 0.0013984 0.0013984 0.2097978 0.2097978 0.3103608 0.3103608 0.4336745 0.4336745 0.4406723 0.4406723 0.4549748 0.4549748 0.5539280 0.5539280 0.5989435 0.5989435 0.6662513 0.6662513 0.7634810 0.7634810 0.8003273 0.8003273 0.8831461 0.8831461 1.0099282 1.0099282 1.3174339 1.3174339 1.3744856 1.3744856 1.4381815 1.4381815 1.5341403 1.5341403 1.5777659 1.5777659 1.7873908 1.7873908 1.8173181 1.8173181 1.9071820 1.9071820 1.9917109 1.9917109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03041 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852115 -1.9852115 -1.9848254 -1.9848254 -1.9823969 -1.9823969 -1.9797215 -1.9797215 -1.9789314 -1.9789314 -1.9788866 -1.9788866 -1.9769073 -1.9769073 -1.9755766 -1.9755766 -1.9744770 -1.9744770 -1.9728592 -1.9728592 -0.1730802 -0.1730802 0.0013807 0.0013807 0.2097663 0.2097663 0.3104041 0.3104041 0.4336731 0.4336731 0.4405973 0.4405973 0.4550854 0.4550854 0.5539104 0.5539104 0.5989252 0.5989252 0.6662516 0.6662516 0.7634149 0.7634149 0.8003848 0.8003848 0.8831885 0.8831885 1.0100103 1.0100103 1.3169963 1.3169963 1.3744131 1.3744131 1.4384851 1.4384851 1.5341063 1.5341063 1.5777929 1.5777929 1.7873595 1.7873595 1.8173422 1.8173422 1.9074534 1.9074534 1.9912847 1.9912847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03153 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852115 -1.9852115 -1.9848255 -1.9848255 -1.9823969 -1.9823969 -1.9797215 -1.9797215 -1.9789315 -1.9789315 -1.9788865 -1.9788865 -1.9769073 -1.9769073 -1.9755765 -1.9755765 -1.9744769 -1.9744769 -1.9728593 -1.9728593 -0.1730706 -0.1730706 0.0013623 0.0013623 0.2097337 0.2097337 0.3104489 0.3104489 0.4336715 0.4336715 0.4405208 0.4405208 0.4551990 0.4551990 0.5538921 0.5538921 0.5989062 0.5989062 0.6662519 0.6662519 0.7633466 0.7633466 0.8004443 0.8004443 0.8832325 0.8832325 1.0100953 1.0100953 1.3165464 1.3165464 1.3743355 1.3743355 1.4387981 1.4387981 1.5340713 1.5340713 1.5778210 1.5778210 1.7873261 1.7873261 1.8173692 1.8173692 1.9077336 1.9077336 1.9908521 1.9908521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03266 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852114 -1.9852114 -1.9848255 -1.9848255 -1.9823970 -1.9823970 -1.9797215 -1.9797215 -1.9789317 -1.9789317 -1.9788864 -1.9788864 -1.9769073 -1.9769073 -1.9755764 -1.9755764 -1.9744769 -1.9744769 -1.9728593 -1.9728593 -0.1730606 -0.1730606 0.0013432 0.0013432 0.2096999 0.2096999 0.3104954 0.3104954 0.4336698 0.4336698 0.4404427 0.4404427 0.4553156 0.4553156 0.5538732 0.5538732 0.5988866 0.5988866 0.6662522 0.6662522 0.7632761 0.7632761 0.8005056 0.8005056 0.8832781 0.8832781 1.0101835 1.0101835 1.3160843 1.3160843 1.3742527 1.3742527 1.4391201 1.4391201 1.5340355 1.5340355 1.5778503 1.5778503 1.7872904 1.7872904 1.8173993 1.8173993 1.9080224 1.9080224 1.9904139 1.9904139 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03378 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852114 -1.9852114 -1.9848256 -1.9848256 -1.9823970 -1.9823970 -1.9797215 -1.9797215 -1.9789319 -1.9789319 -1.9788862 -1.9788862 -1.9769072 -1.9769072 -1.9755763 -1.9755763 -1.9744768 -1.9744768 -1.9728594 -1.9728594 -0.1730502 -0.1730502 0.0013234 0.0013234 0.2096650 0.2096650 0.3105434 0.3105434 0.4336680 0.4336680 0.4403632 0.4403632 0.4554349 0.4554349 0.5538536 0.5538536 0.5988663 0.5988663 0.6662525 0.6662525 0.7632034 0.7632034 0.8005687 0.8005687 0.8833254 0.8833254 1.0102747 1.0102747 1.3156104 1.3156104 1.3741646 1.3741646 1.4394509 1.4394509 1.5339989 1.5339989 1.5778809 1.5778809 1.7872526 1.7872526 1.8174325 1.8174325 1.9083197 1.9083197 1.9899704 1.9899704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03491 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852113 -1.9852113 -1.9848257 -1.9848257 -1.9823970 -1.9823970 -1.9797215 -1.9797215 -1.9789320 -1.9789320 -1.9788861 -1.9788861 -1.9769072 -1.9769072 -1.9755762 -1.9755762 -1.9744767 -1.9744767 -1.9728595 -1.9728595 -0.1730395 -0.1730395 0.0013030 0.0013030 0.2096291 0.2096291 0.3105930 0.3105930 0.4336660 0.4336660 0.4402824 0.4402824 0.4555571 0.4555571 0.5538334 0.5538334 0.5988453 0.5988453 0.6662528 0.6662528 0.7631285 0.7631285 0.8006335 0.8006335 0.8833743 0.8833743 1.0103690 1.0103690 1.3151250 1.3151250 1.3740710 1.3740710 1.4397903 1.4397903 1.5339616 1.5339616 1.5779127 1.5779127 1.7872123 1.7872123 1.8174691 1.8174691 1.9086252 1.9086252 1.9895220 1.9895220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03604 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852113 -1.9852113 -1.9848258 -1.9848258 -1.9823971 -1.9823971 -1.9797215 -1.9797215 -1.9789322 -1.9789322 -1.9788860 -1.9788860 -1.9769072 -1.9769072 -1.9755761 -1.9755761 -1.9744767 -1.9744767 -1.9728596 -1.9728596 -0.1730285 -0.1730285 0.0012819 0.0012819 0.2095919 0.2095919 0.3106441 0.3106441 0.4336639 0.4336639 0.4402004 0.4402004 0.4556819 0.4556819 0.5538126 0.5538126 0.5988236 0.5988236 0.6662531 0.6662531 0.7630515 0.7630515 0.8007001 0.8007001 0.8834249 0.8834249 1.0104663 1.0104663 1.3146286 1.3146286 1.3739719 1.3739719 1.4401381 1.4401381 1.5339236 1.5339236 1.5779457 1.5779457 1.7871697 1.7871697 1.8175092 1.8175092 1.9089389 1.9089389 1.9890693 1.9890693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03716 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852112 -1.9852112 -1.9848258 -1.9848258 -1.9823971 -1.9823971 -1.9797215 -1.9797215 -1.9789323 -1.9789323 -1.9788859 -1.9788859 -1.9769071 -1.9769071 -1.9755760 -1.9755760 -1.9744766 -1.9744766 -1.9728596 -1.9728596 -0.1730171 -0.1730171 0.0012602 0.0012602 0.2095537 0.2095537 0.3106968 0.3106968 0.4336615 0.4336615 0.4401172 0.4401172 0.4558093 0.4558093 0.5537911 0.5537911 0.5988013 0.5988013 0.6662535 0.6662535 0.7629724 0.7629724 0.8007685 0.8007685 0.8834772 0.8834772 1.0105667 1.0105667 1.3141213 1.3141213 1.3738671 1.3738671 1.4404939 1.4404939 1.5338850 1.5338850 1.5779800 1.5779800 1.7871246 1.7871246 1.8175530 1.8175530 1.9092606 1.9092606 1.9886125 1.9886125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03829 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852111 -1.9852111 -1.9848259 -1.9848259 -1.9823971 -1.9823971 -1.9797215 -1.9797215 -1.9789325 -1.9789325 -1.9788857 -1.9788857 -1.9769071 -1.9769071 -1.9755759 -1.9755759 -1.9744765 -1.9744765 -1.9728597 -1.9728597 -0.1730053 -0.1730053 0.0012378 0.0012378 0.2095144 0.2095144 0.3107511 0.3107511 0.4336590 0.4336590 0.4400329 0.4400329 0.4559393 0.4559393 0.5537690 0.5537690 0.5987783 0.5987783 0.6662538 0.6662538 0.7628912 0.7628912 0.8008385 0.8008385 0.8835311 0.8835311 1.0106701 1.0106701 1.3136035 1.3136035 1.3737565 1.3737565 1.4408574 1.4408574 1.5338459 1.5338459 1.5780155 1.5780155 1.7870769 1.7870769 1.8176006 1.8176006 1.9095901 1.9095901 1.9881520 1.9881520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03941 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852111 -1.9852111 -1.9848260 -1.9848260 -1.9823971 -1.9823971 -1.9797214 -1.9797214 -1.9789327 -1.9789327 -1.9788856 -1.9788856 -1.9769071 -1.9769071 -1.9755758 -1.9755758 -1.9744765 -1.9744765 -1.9728598 -1.9728598 -0.1729932 -0.1729932 0.0012148 0.0012148 0.2094740 0.2094740 0.3108069 0.3108069 0.4336563 0.4336563 0.4399476 0.4399476 0.4560717 0.4560717 0.5537463 0.5537463 0.5987546 0.5987546 0.6662542 0.6662542 0.7628080 0.7628080 0.8009101 0.8009101 0.8835867 0.8835867 1.0107766 1.0107766 1.3130756 1.3130756 1.3736400 1.3736400 1.4412285 1.4412285 1.5338062 1.5338062 1.5780524 1.5780524 1.7870266 1.7870266 1.8176523 1.8176523 1.9099272 1.9099272 1.9876882 1.9876882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04054 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852110 -1.9852110 -1.9848261 -1.9848261 -1.9823972 -1.9823972 -1.9797214 -1.9797214 -1.9789328 -1.9789328 -1.9788855 -1.9788855 -1.9769070 -1.9769070 -1.9755757 -1.9755757 -1.9744764 -1.9744764 -1.9728599 -1.9728599 -0.1729808 -0.1729808 0.0011911 0.0011911 0.2094325 0.2094325 0.3108642 0.3108642 0.4336533 0.4336533 0.4398614 0.4398614 0.4562066 0.4562066 0.5537229 0.5537229 0.5987303 0.5987303 0.6662546 0.6662546 0.7627227 0.7627227 0.8009834 0.8009834 0.8836439 0.8836439 1.0108861 1.0108861 1.3125377 1.3125377 1.3735174 1.3735174 1.4416068 1.4416068 1.5337661 1.5337661 1.5780906 1.5780906 1.7869737 1.7869737 1.8177082 1.8177082 1.9102718 1.9102718 1.9872215 1.9872215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04167 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852109 -1.9852109 -1.9848262 -1.9848262 -1.9823972 -1.9823972 -1.9797214 -1.9797214 -1.9789330 -1.9789330 -1.9788854 -1.9788854 -1.9769070 -1.9769070 -1.9755756 -1.9755756 -1.9744763 -1.9744763 -1.9728600 -1.9728600 -0.1729680 -0.1729680 0.0011667 0.0011667 0.2093899 0.2093899 0.3109230 0.3109230 0.4336502 0.4336502 0.4397743 0.4397743 0.4563438 0.4563438 0.5536989 0.5536989 0.5987052 0.5987052 0.6662550 0.6662550 0.7626355 0.7626355 0.8010583 0.8010583 0.8837029 0.8837029 1.0109986 1.0109986 1.3119903 1.3119903 1.3733888 1.3733888 1.4419921 1.4419921 1.5337257 1.5337257 1.5781301 1.5781301 1.7869180 1.7869180 1.8177684 1.8177684 1.9106237 1.9106237 1.9867521 1.9867521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04279 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852034 -1.9852034 -1.9848242 -1.9848242 -1.9823888 -1.9823888 -1.9797199 -1.9797199 -1.9789019 -1.9789019 -1.9788719 -1.9788719 -1.9768910 -1.9768910 -1.9755749 -1.9755749 -1.9744526 -1.9744526 -1.9728546 -1.9728546 -0.1729546 -0.1729546 0.0011420 0.0011420 0.2093465 0.2093465 0.3109841 0.3109841 0.4336473 0.4336473 0.4396886 0.4396886 0.4564836 0.4564836 0.5536767 0.5536767 0.5986871 0.5986871 0.6662571 0.6662571 0.7625491 0.7625491 0.8011369 0.8011369 0.8837657 0.8837657 1.0111145 1.0111145 1.3114341 1.3114341 1.3732564 1.3732564 1.4423889 1.4423889 1.5336861 1.5336861 1.5781716 1.5781716 1.7868622 1.7868622 1.8178357 1.8178357 1.9109861 1.9109861 1.9862825 1.9862825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04392 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852033 -1.9852033 -1.9848243 -1.9848243 -1.9823889 -1.9823889 -1.9797198 -1.9797198 -1.9789021 -1.9789021 -1.9788719 -1.9788719 -1.9768910 -1.9768910 -1.9755748 -1.9755748 -1.9744526 -1.9744526 -1.9728547 -1.9728547 -0.1729411 -0.1729411 0.0011163 0.0011163 0.2093018 0.2093018 0.3110459 0.3110459 0.4336436 0.4336436 0.4396001 0.4396001 0.4566253 0.4566253 0.5536514 0.5536514 0.5986608 0.5986608 0.6662575 0.6662575 0.7624579 0.7624579 0.8012149 0.8012149 0.8838280 0.8838280 1.0112331 1.0112331 1.3108684 1.3108684 1.3731154 1.3731154 1.4427871 1.4427871 1.5336452 1.5336452 1.5782138 1.5782138 1.7868009 1.7868009 1.8179050 1.8179050 1.9113520 1.9113520 1.9858086 1.9858086 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04505 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852032 -1.9852032 -1.9848243 -1.9848243 -1.9823889 -1.9823889 -1.9797198 -1.9797198 -1.9789023 -1.9789023 -1.9788718 -1.9788718 -1.9768909 -1.9768909 -1.9755747 -1.9755747 -1.9744525 -1.9744525 -1.9728548 -1.9728548 -0.1729273 -0.1729273 0.0010900 0.0010900 0.2092560 0.2092560 0.3111093 0.3111093 0.4336396 0.4336396 0.4395109 0.4395109 0.4567692 0.4567692 0.5536255 0.5536255 0.5986337 0.5986337 0.6662579 0.6662579 0.7623648 0.7623648 0.8012943 0.8012943 0.8838920 0.8838920 1.0113548 1.0113548 1.3102940 1.3102940 1.3729680 1.3729680 1.4431914 1.4431914 1.5336042 1.5336042 1.5782575 1.5782575 1.7867367 1.7867367 1.8179791 1.8179791 1.9117246 1.9117246 1.9853330 1.9853330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04617 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852032 -1.9852032 -1.9848244 -1.9848244 -1.9823890 -1.9823890 -1.9797198 -1.9797198 -1.9789025 -1.9789025 -1.9788718 -1.9788718 -1.9768909 -1.9768909 -1.9755745 -1.9755745 -1.9744525 -1.9744525 -1.9728549 -1.9728549 -0.1729131 -0.1729131 0.0010630 0.0010630 0.2092091 0.2092091 0.3111742 0.3111742 0.4336353 0.4336353 0.4394211 0.4394211 0.4569152 0.4569152 0.5535991 0.5535991 0.5986060 0.5986060 0.6662583 0.6662583 0.7622698 0.7622698 0.8013751 0.8013751 0.8839578 0.8839578 1.0114794 1.0114794 1.3097112 1.3097112 1.3728144 1.3728144 1.4436015 1.4436015 1.5335632 1.5335632 1.5783025 1.5783025 1.7866696 1.7866696 1.8180580 1.8180580 1.9121037 1.9121037 1.9848559 1.9848559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04730 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852031 -1.9852031 -1.9848245 -1.9848245 -1.9823890 -1.9823890 -1.9797198 -1.9797198 -1.9789027 -1.9789027 -1.9788717 -1.9788717 -1.9768909 -1.9768909 -1.9755744 -1.9755744 -1.9744525 -1.9744525 -1.9728550 -1.9728550 -0.1728986 -0.1728986 0.0010354 0.0010354 0.2091612 0.2091612 0.3112405 0.3112405 0.4336308 0.4336308 0.4393308 0.4393308 0.4570633 0.4570633 0.5535720 0.5535720 0.5985776 0.5985776 0.6662588 0.6662588 0.7621730 0.7621730 0.8014574 0.8014574 0.8840253 0.8840253 1.0116071 1.0116071 1.3091203 1.3091203 1.3726543 1.3726543 1.4440170 1.4440170 1.5335223 1.5335223 1.5783490 1.5783490 1.7865996 1.7865996 1.8181420 1.8181420 1.9124892 1.9124892 1.9843775 1.9843775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04842 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852030 -1.9852030 -1.9848246 -1.9848246 -1.9823891 -1.9823891 -1.9797198 -1.9797198 -1.9789029 -1.9789029 -1.9788717 -1.9788717 -1.9768908 -1.9768908 -1.9755742 -1.9755742 -1.9744524 -1.9744524 -1.9728551 -1.9728551 -0.1728838 -0.1728838 0.0010071 0.0010071 0.2091123 0.2091123 0.3113084 0.3113084 0.4336258 0.4336258 0.4392401 0.4392401 0.4572135 0.4572135 0.5535443 0.5535443 0.5985486 0.5985486 0.6662592 0.6662592 0.7620743 0.7620743 0.8015410 0.8015410 0.8840944 0.8840944 1.0117377 1.0117377 1.3085215 1.3085215 1.3724878 1.3724878 1.4444376 1.4444376 1.5334815 1.5334815 1.5783970 1.5783970 1.7865265 1.7865265 1.8182311 1.8182311 1.9128809 1.9128809 1.9838982 1.9838982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04955 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852029 -1.9852029 -1.9848247 -1.9848247 -1.9823892 -1.9823892 -1.9797198 -1.9797198 -1.9789032 -1.9789032 -1.9788716 -1.9788716 -1.9768908 -1.9768908 -1.9755741 -1.9755741 -1.9744524 -1.9744524 -1.9728552 -1.9728552 -0.1728686 -0.1728686 0.0009781 0.0009781 0.2090623 0.2090623 0.3113777 0.3113777 0.4336205 0.4336205 0.4391490 0.4391490 0.4573656 0.4573656 0.5535159 0.5535159 0.5985189 0.5985189 0.6662597 0.6662597 0.7619739 0.7619739 0.8016260 0.8016260 0.8841654 0.8841654 1.0118714 1.0118714 1.3079150 1.3079150 1.3723148 1.3723148 1.4448630 1.4448630 1.5334409 1.5334409 1.5784465 1.5784465 1.7864504 1.7864504 1.8183255 1.8183255 1.9132785 1.9132785 1.9834181 1.9834181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05068 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852029 -1.9852029 -1.9848248 -1.9848248 -1.9823892 -1.9823892 -1.9797197 -1.9797197 -1.9789034 -1.9789034 -1.9788716 -1.9788716 -1.9768907 -1.9768907 -1.9755740 -1.9755740 -1.9744523 -1.9744523 -1.9728554 -1.9728554 -0.1728531 -0.1728531 0.0009485 0.0009485 0.2090113 0.2090113 0.3114485 0.3114485 0.4336148 0.4336148 0.4390577 0.4390577 0.4575197 0.4575197 0.5534870 0.5534870 0.5984885 0.5984885 0.6662602 0.6662602 0.7618717 0.7618717 0.8017123 0.8017123 0.8842380 0.8842380 1.0120081 1.0120081 1.3073011 1.3073011 1.3721354 1.3721354 1.4452929 1.4452929 1.5334008 1.5334008 1.5784975 1.5784975 1.7863714 1.7863714 1.8184252 1.8184252 1.9136819 1.9136819 1.9829374 1.9829374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05180 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852028 -1.9852028 -1.9848249 -1.9848249 -1.9823893 -1.9823893 -1.9797197 -1.9797197 -1.9789036 -1.9789036 -1.9788715 -1.9788715 -1.9768907 -1.9768907 -1.9755738 -1.9755738 -1.9744523 -1.9744523 -1.9728555 -1.9728555 -0.1728372 -0.1728372 0.0009183 0.0009183 0.2089593 0.2089593 0.3115207 0.3115207 0.4336087 0.4336087 0.4389660 0.4389660 0.4576756 0.4576756 0.5534575 0.5534575 0.5984575 0.5984575 0.6662607 0.6662607 0.7617677 0.7617677 0.8017999 0.8017999 0.8843124 0.8843124 1.0121478 1.0121478 1.3066801 1.3066801 1.3719494 1.3719494 1.4457269 1.4457269 1.5333611 1.5333611 1.5785500 1.5785500 1.7862893 1.7862893 1.8185304 1.8185304 1.9140908 1.9140908 1.9824565 1.9824565 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05293 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852027 -1.9852027 -1.9848250 -1.9848250 -1.9823893 -1.9823893 -1.9797197 -1.9797197 -1.9789038 -1.9789038 -1.9788714 -1.9788714 -1.9768906 -1.9768906 -1.9755736 -1.9755736 -1.9744523 -1.9744523 -1.9728556 -1.9728556 -0.1728210 -0.1728210 0.0008874 0.0008874 0.2089063 0.2089063 0.3115944 0.3115944 0.4336021 0.4336021 0.4388742 0.4388742 0.4578334 0.4578334 0.5534274 0.5534274 0.5984259 0.5984259 0.6662612 0.6662612 0.7616621 0.7616621 0.8018886 0.8018886 0.8843885 0.8843885 1.0122904 1.0122904 1.3060523 1.3060523 1.3717570 1.3717570 1.4461647 1.4461647 1.5333219 1.5333219 1.5786040 1.5786040 1.7862041 1.7862041 1.8186411 1.8186411 1.9145051 1.9145051 1.9819755 1.9819755 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05405 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852026 -1.9852026 -1.9848251 -1.9848251 -1.9823894 -1.9823894 -1.9797197 -1.9797197 -1.9789040 -1.9789040 -1.9788714 -1.9788714 -1.9768906 -1.9768906 -1.9755735 -1.9755735 -1.9744522 -1.9744522 -1.9728557 -1.9728557 -0.1728044 -0.1728044 0.0008559 0.0008559 0.2088523 0.2088523 0.3116695 0.3116695 0.4335951 0.4335951 0.4387823 0.4387823 0.4579931 0.4579931 0.5533967 0.5533967 0.5983936 0.5983936 0.6662618 0.6662618 0.7615547 0.7615547 0.8019786 0.8019786 0.8844664 0.8844664 1.0124361 1.0124361 1.3054177 1.3054177 1.3715580 1.3715580 1.4466061 1.4466061 1.5332834 1.5332834 1.5786596 1.5786596 1.7861160 1.7861160 1.8187574 1.8187574 1.9149245 1.9149245 1.9814947 1.9814947 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05518 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852025 -1.9852025 -1.9848253 -1.9848253 -1.9823894 -1.9823894 -1.9797196 -1.9797196 -1.9789043 -1.9789043 -1.9788713 -1.9788713 -1.9768906 -1.9768906 -1.9755733 -1.9755733 -1.9744522 -1.9744522 -1.9728558 -1.9728558 -0.1727875 -0.1727875 0.0008237 0.0008237 0.2087973 0.2087973 0.3117461 0.3117461 0.4335876 0.4335876 0.4386904 0.4386904 0.4581545 0.4581545 0.5533654 0.5533654 0.5983606 0.5983606 0.6662623 0.6662623 0.7614457 0.7614457 0.8020698 0.8020698 0.8845460 0.8845460 1.0125848 1.0125848 1.3047767 1.3047767 1.3713525 1.3713525 1.4470505 1.4470505 1.5332458 1.5332458 1.5787168 1.5787168 1.7860248 1.7860248 1.8188794 1.8188794 1.9153487 1.9153487 1.9810143 1.9810143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05631 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852025 -1.9852025 -1.9848254 -1.9848254 -1.9823895 -1.9823895 -1.9797196 -1.9797196 -1.9789045 -1.9789045 -1.9788713 -1.9788713 -1.9768905 -1.9768905 -1.9755732 -1.9755732 -1.9744521 -1.9744521 -1.9728560 -1.9728560 -0.1727703 -0.1727703 0.0007909 0.0007909 0.2087413 0.2087413 0.3118241 0.3118241 0.4335795 0.4335795 0.4385985 0.4385985 0.4583177 0.4583177 0.5533335 0.5533335 0.5983270 0.5983270 0.6662629 0.6662629 0.7613350 0.7613350 0.8021620 0.8021620 0.8846274 0.8846274 1.0127364 1.0127364 1.3041295 1.3041295 1.3711404 1.3711404 1.4474978 1.4474978 1.5332091 1.5332091 1.5787757 1.5787757 1.7859306 1.7859306 1.8190072 1.8190072 1.9157776 1.9157776 1.9805346 1.9805346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05743 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852024 -1.9852024 -1.9848255 -1.9848255 -1.9823895 -1.9823895 -1.9797196 -1.9797196 -1.9789047 -1.9789047 -1.9788712 -1.9788712 -1.9768905 -1.9768905 -1.9755730 -1.9755730 -1.9744521 -1.9744521 -1.9728561 -1.9728561 -0.1727527 -0.1727527 0.0007574 0.0007574 0.2086843 0.2086843 0.3119035 0.3119035 0.4335708 0.4335708 0.4385067 0.4385067 0.4584826 0.4584826 0.5533011 0.5533011 0.5982928 0.5982928 0.6662634 0.6662634 0.7612228 0.7612228 0.8022554 0.8022554 0.8847106 0.8847106 1.0128910 1.0128910 1.3034763 1.3034763 1.3709218 1.3709218 1.4479475 1.4479475 1.5331734 1.5331734 1.5788362 1.5788362 1.7858334 1.7858334 1.8191407 1.8191407 1.9162110 1.9162110 1.9800556 1.9800556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4082.427 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05856 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852023 -1.9852023 -1.9848256 -1.9848256 -1.9823896 -1.9823896 -1.9797195 -1.9797195 -1.9789050 -1.9789050 -1.9788711 -1.9788711 -1.9768904 -1.9768904 -1.9755728 -1.9755728 -1.9744520 -1.9744520 -1.9728562 -1.9728562 -0.1727348 -0.1727348 0.0007233 0.0007233 0.2086264 0.2086264 0.3119843 0.3119843 0.4335615 0.4335615 0.4384150 0.4384150 0.4586492 0.4586492 0.5532680 0.5532680 0.5982579 0.5982579 0.6662640 0.6662640 0.7611089 0.7611089 0.8023498 0.8023498 0.8847956 0.8847956 1.0130485 1.0130485 1.3028172 1.3028172 1.3706968 1.3706968 1.4483993 1.4483993 1.5331389 1.5331389 1.5788983 1.5788983 1.7857332 1.7857332 1.8192802 1.8192802 1.9166486 1.9166486 1.9795778 1.9795778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05968 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852022 -1.9852022 -1.9848257 -1.9848257 -1.9823897 -1.9823897 -1.9797195 -1.9797195 -1.9789052 -1.9789052 -1.9788711 -1.9788711 -1.9768904 -1.9768904 -1.9755727 -1.9755727 -1.9744519 -1.9744519 -1.9728564 -1.9728564 -0.1727166 -0.1727166 0.0006886 0.0006886 0.2085675 0.2085675 0.3120665 0.3120665 0.4335516 0.4335516 0.4383235 0.4383235 0.4588175 0.4588175 0.5532344 0.5532344 0.5982224 0.5982224 0.6662646 0.6662646 0.7609936 0.7609936 0.8024453 0.8024453 0.8848823 0.8848823 1.0132091 1.0132091 1.3021526 1.3021526 1.3704652 1.3704652 1.4488530 1.4488530 1.5331057 1.5331057 1.5789622 1.5789622 1.7856301 1.7856301 1.8194255 1.8194255 1.9170901 1.9170901 1.9791012 1.9791012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06081 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852021 -1.9852021 -1.9848258 -1.9848258 -1.9823897 -1.9823897 -1.9797195 -1.9797195 -1.9789054 -1.9789054 -1.9788710 -1.9788710 -1.9768903 -1.9768903 -1.9755725 -1.9755725 -1.9744519 -1.9744519 -1.9728565 -1.9728565 -0.1726980 -0.1726980 0.0006532 0.0006532 0.2085077 0.2085077 0.3121501 0.3121501 0.4335409 0.4335409 0.4382324 0.4382324 0.4589874 0.4589874 0.5532002 0.5532002 0.5981862 0.5981862 0.6662652 0.6662652 0.7608766 0.7608766 0.8025417 0.8025417 0.8849709 0.8849709 1.0133725 1.0133725 1.3014826 1.3014826 1.3702271 1.3702271 1.4493080 1.4493080 1.5330740 1.5330740 1.5790277 1.5790277 1.7855241 1.7855241 1.8195768 1.8195768 1.9175353 1.9175353 1.9786262 1.9786262 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06194 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852020 -1.9852020 -1.9848259 -1.9848259 -1.9823898 -1.9823898 -1.9797194 -1.9797194 -1.9789057 -1.9789057 -1.9788710 -1.9788710 -1.9768903 -1.9768903 -1.9755723 -1.9755723 -1.9744518 -1.9744518 -1.9728566 -1.9728566 -0.1726790 -0.1726790 0.0006172 0.0006172 0.2084469 0.2084469 0.3122351 0.3122351 0.4335296 0.4335296 0.4381416 0.4381416 0.4591589 0.4591589 0.5531654 0.5531654 0.5981494 0.5981494 0.6662659 0.6662659 0.7607582 0.7607582 0.8026391 0.8026391 0.8850612 0.8850612 1.0135390 1.0135390 1.3008074 1.3008074 1.3699826 1.3699826 1.4497641 1.4497641 1.5330439 1.5330439 1.5790951 1.5790951 1.7854153 1.7854153 1.8197341 1.8197341 1.9179839 1.9179839 1.9781529 1.9781529 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06306 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852019 -1.9852019 -1.9848260 -1.9848260 -1.9823898 -1.9823898 -1.9797194 -1.9797194 -1.9789059 -1.9789059 -1.9788709 -1.9788709 -1.9768902 -1.9768902 -1.9755721 -1.9755721 -1.9744518 -1.9744518 -1.9728568 -1.9728568 -0.1726598 -0.1726598 0.0005805 0.0005805 0.2083852 0.2083852 0.3123214 0.3123214 0.4335174 0.4335174 0.4380512 0.4380512 0.4593319 0.4593319 0.5531301 0.5531301 0.5981120 0.5981120 0.6662665 0.6662665 0.7606384 0.7606384 0.8027375 0.8027375 0.8851533 0.8851533 1.0137084 1.0137084 1.3001271 1.3001271 1.3697317 1.3697317 1.4502209 1.4502209 1.5330155 1.5330155 1.5791641 1.5791641 1.7853037 1.7853037 1.8198974 1.8198974 1.9184357 1.9184357 1.9776816 1.9776816 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06419 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852018 -1.9852018 -1.9848261 -1.9848261 -1.9823899 -1.9823899 -1.9797194 -1.9797194 -1.9789061 -1.9789061 -1.9788708 -1.9788708 -1.9768902 -1.9768902 -1.9755719 -1.9755719 -1.9744517 -1.9744517 -1.9728569 -1.9728569 -0.1726402 -0.1726402 0.0005432 0.0005432 0.2083226 0.2083226 0.3124091 0.3124091 0.4335043 0.4335043 0.4379614 0.4379614 0.4595066 0.4595066 0.5530942 0.5530942 0.5980739 0.5980739 0.6662672 0.6662672 0.7605170 0.7605170 0.8028367 0.8028367 0.8852473 0.8852473 1.0138807 1.0138807 1.2994420 1.2994420 1.3694744 1.3694744 1.4506780 1.4506780 1.5329890 1.5329890 1.5792350 1.5792350 1.7851893 1.7851893 1.8200666 1.8200666 1.9188905 1.9188905 1.9772125 1.9772125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06532 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852017 -1.9852017 -1.9848263 -1.9848263 -1.9823899 -1.9823899 -1.9797193 -1.9797193 -1.9789064 -1.9789064 -1.9788708 -1.9788708 -1.9768901 -1.9768901 -1.9755717 -1.9755717 -1.9744516 -1.9744516 -1.9728570 -1.9728570 -0.1726202 -0.1726202 0.0005053 0.0005053 0.2082591 0.2082591 0.3124981 0.3124981 0.4334904 0.4334904 0.4378721 0.4378721 0.4596827 0.4596827 0.5530578 0.5530578 0.5980352 0.5980352 0.6662679 0.6662679 0.7603943 0.7603943 0.8029367 0.8029367 0.8853431 0.8853431 1.0140559 1.0140559 1.2987522 1.2987522 1.3692107 1.3692107 1.4511351 1.4511351 1.5329646 1.5329646 1.5793077 1.5793077 1.7850722 1.7850722 1.8202419 1.8202419 1.9193478 1.9193478 1.9767459 1.9767459 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06644 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852016 -1.9852016 -1.9848264 -1.9848264 -1.9823900 -1.9823900 -1.9797193 -1.9797193 -1.9789066 -1.9789066 -1.9788707 -1.9788707 -1.9768900 -1.9768900 -1.9755715 -1.9755715 -1.9744516 -1.9744516 -1.9728572 -1.9728572 -0.1726000 -0.1726000 0.0004667 0.0004667 0.2081946 0.2081946 0.3125885 0.3125885 0.4334755 0.4334755 0.4377835 0.4377835 0.4598604 0.4598604 0.5530208 0.5530208 0.5979959 0.5979959 0.6662685 0.6662685 0.7602701 0.7602701 0.8030376 0.8030376 0.8854407 0.8854407 1.0142341 1.0142341 1.2980579 1.2980579 1.3689407 1.3689407 1.4515919 1.4515919 1.5329424 1.5329424 1.5793823 1.5793823 1.7849525 1.7849525 1.8204232 1.8204232 1.9198074 1.9198074 1.9762821 1.9762821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06757 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852015 -1.9852015 -1.9848265 -1.9848265 -1.9823900 -1.9823900 -1.9797192 -1.9797192 -1.9789069 -1.9789069 -1.9788706 -1.9788706 -1.9768900 -1.9768900 -1.9755713 -1.9755713 -1.9744515 -1.9744515 -1.9728573 -1.9728573 -0.1725794 -0.1725794 0.0004275 0.0004275 0.2081293 0.2081293 0.3126803 0.3126803 0.4334596 0.4334596 0.4376956 0.4376956 0.4600395 0.4600395 0.5529832 0.5529832 0.5979559 0.5979559 0.6662693 0.6662693 0.7601446 0.7601446 0.8031393 0.8031393 0.8855402 0.8855402 1.0144153 1.0144153 1.2973592 1.2973592 1.3686644 1.3686644 1.4520479 1.4520479 1.5329226 1.5329226 1.5794587 1.5794587 1.7848302 1.7848302 1.8206104 1.8206104 1.9202691 1.9202691 1.9758213 1.9758213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06869 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852013 -1.9852013 -1.9848266 -1.9848266 -1.9823901 -1.9823901 -1.9797192 -1.9797192 -1.9789071 -1.9789071 -1.9788706 -1.9788706 -1.9768899 -1.9768899 -1.9755711 -1.9755711 -1.9744514 -1.9744514 -1.9728575 -1.9728575 -0.1725584 -0.1725584 0.0003877 0.0003877 0.2080631 0.2080631 0.3127733 0.3127733 0.4334427 0.4334427 0.4376086 0.4376086 0.4602201 0.4602201 0.5529451 0.5529451 0.5979154 0.5979154 0.6662700 0.6662700 0.7600177 0.7600177 0.8032417 0.8032417 0.8856415 0.8856415 1.0145993 1.0145993 1.2966564 1.2966564 1.3683819 1.3683819 1.4525028 1.4525028 1.5329054 1.5329054 1.5795370 1.5795370 1.7847054 1.7847054 1.8208037 1.8208037 1.9207325 1.9207325 1.9753637 1.9753637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06982 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852012 -1.9852012 -1.9848267 -1.9848267 -1.9823901 -1.9823901 -1.9797192 -1.9797192 -1.9789073 -1.9789073 -1.9788705 -1.9788705 -1.9768899 -1.9768899 -1.9755709 -1.9755709 -1.9744513 -1.9744513 -1.9728576 -1.9728576 -0.1725371 -0.1725371 0.0003472 0.0003472 0.2079960 0.2079960 0.3128677 0.3128677 0.4334246 0.4334246 0.4375224 0.4375224 0.4604021 0.4604021 0.5529065 0.5529065 0.5978742 0.5978742 0.6662707 0.6662707 0.7598895 0.7598895 0.8033449 0.8033449 0.8857446 0.8857446 1.0147862 1.0147862 1.2959496 1.2959496 1.3680932 1.3680932 1.4529563 1.4529563 1.5328909 1.5328909 1.5796172 1.5796172 1.7845782 1.7845782 1.8210029 1.8210029 1.9211972 1.9211972 1.9749097 1.9749097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07095 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852011 -1.9852011 -1.9848269 -1.9848269 -1.9823902 -1.9823902 -1.9797191 -1.9797191 -1.9789076 -1.9789076 -1.9788704 -1.9788704 -1.9768898 -1.9768898 -1.9755707 -1.9755707 -1.9744513 -1.9744513 -1.9728578 -1.9728578 -0.1725155 -0.1725155 0.0003062 0.0003062 0.2079280 0.2079280 0.3129633 0.3129633 0.4334052 0.4334052 0.4374372 0.4374372 0.4605856 0.4605856 0.5528673 0.5528673 0.5978324 0.5978324 0.6662715 0.6662715 0.7597600 0.7597600 0.8034488 0.8034488 0.8858496 0.8858496 1.0149761 1.0149761 1.2952388 1.2952388 1.3677983 1.3677983 1.4534079 1.4534079 1.5328793 1.5328793 1.5796995 1.5796995 1.7844487 1.7844487 1.8212081 1.8212081 1.9216629 1.9216629 1.9744595 1.9744595 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07207 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852098 -1.9852098 -1.9848420 -1.9848420 -1.9824010 -1.9824010 -1.9797340 -1.9797340 -1.9789334 -1.9789334 -1.9788889 -1.9788889 -1.9768919 -1.9768919 -1.9755772 -1.9755772 -1.9744547 -1.9744547 -1.9728628 -1.9728628 -0.1724937 -0.1724937 0.0002644 0.0002644 0.2078586 0.2078586 0.3130587 0.3130587 0.4333825 0.4333825 0.4373519 0.4373519 0.4607677 0.4607677 0.5528199 0.5528199 0.5977890 0.5977890 0.6662705 0.6662705 0.7596266 0.7596266 0.8035516 0.8035516 0.8859545 0.8859545 1.0151688 1.0151688 1.2945220 1.2945220 1.3674952 1.3674952 1.4538553 1.4538553 1.5328701 1.5328701 1.5797811 1.5797811 1.7843109 1.7843109 1.8214163 1.8214163 1.9221288 1.9221288 1.9740045 1.9740045 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07320 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852097 -1.9852097 -1.9848422 -1.9848422 -1.9824011 -1.9824011 -1.9797339 -1.9797339 -1.9789336 -1.9789336 -1.9788889 -1.9788889 -1.9768918 -1.9768918 -1.9755770 -1.9755770 -1.9744546 -1.9744546 -1.9728630 -1.9728630 -0.1724714 -0.1724714 0.0002221 0.0002221 0.2077889 0.2077889 0.3131570 0.3131570 0.4333606 0.4333606 0.4372689 0.4372689 0.4609539 0.4609539 0.5527796 0.5527796 0.5977459 0.5977459 0.6662713 0.6662713 0.7594945 0.7594945 0.8036568 0.8036568 0.8860632 0.8860632 1.0153644 1.0153644 1.2938040 1.2938040 1.3671881 1.3671881 1.4543021 1.4543021 1.5328649 1.5328649 1.5798673 1.5798673 1.7841770 1.7841770 1.8216333 1.8216333 1.9225955 1.9225955 1.9735630 1.9735630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07432 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852096 -1.9852096 -1.9848423 -1.9848423 -1.9824011 -1.9824011 -1.9797339 -1.9797339 -1.9789338 -1.9789338 -1.9788889 -1.9788889 -1.9768918 -1.9768918 -1.9755768 -1.9755768 -1.9744545 -1.9744545 -1.9728631 -1.9728631 -0.1724488 -0.1724488 0.0001791 0.0001791 0.2077184 0.2077184 0.3132565 0.3132565 0.4333372 0.4333372 0.4371872 0.4371872 0.4611416 0.4611416 0.5527389 0.5527389 0.5977023 0.5977023 0.6662721 0.6662721 0.7593612 0.7593612 0.8037625 0.8037625 0.8861739 0.8861739 1.0155629 1.0155629 1.2930824 1.2930824 1.3668750 1.3668750 1.4547459 1.4547459 1.5328631 1.5328631 1.5799556 1.5799556 1.7840409 1.7840409 1.8218561 1.8218561 1.9230621 1.9230621 1.9731264 1.9731264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07545 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852095 -1.9852095 -1.9848425 -1.9848425 -1.9824012 -1.9824012 -1.9797339 -1.9797339 -1.9789340 -1.9789340 -1.9788889 -1.9788889 -1.9768917 -1.9768917 -1.9755766 -1.9755766 -1.9744544 -1.9744544 -1.9728633 -1.9728633 -0.1724259 -0.1724259 0.0001355 0.0001355 0.2076471 0.2076471 0.3133572 0.3133572 0.4333123 0.4333123 0.4371068 0.4371068 0.4613306 0.4613306 0.5526976 0.5526976 0.5976581 0.5976581 0.6662730 0.6662730 0.7592267 0.7592267 0.8038688 0.8038688 0.8862864 0.8862864 1.0157643 1.0157643 1.2923576 1.2923576 1.3665560 1.3665560 1.4551865 1.4551865 1.5328650 1.5328650 1.5800459 1.5800459 1.7839028 1.7839028 1.8220847 1.8220847 1.9235282 1.9235282 1.9726950 1.9726950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07658 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852094 -1.9852094 -1.9848427 -1.9848427 -1.9824012 -1.9824012 -1.9797339 -1.9797339 -1.9789343 -1.9789343 -1.9788889 -1.9788889 -1.9768917 -1.9768917 -1.9755764 -1.9755764 -1.9744543 -1.9744543 -1.9728634 -1.9728634 -0.1724026 -0.1724026 0.0000914 0.0000914 0.2075750 0.2075750 0.3134593 0.3134593 0.4332858 0.4332858 0.4370278 0.4370278 0.4615209 0.4615209 0.5526558 0.5526558 0.5976132 0.5976132 0.6662738 0.6662738 0.7590910 0.7590910 0.8039757 0.8039757 0.8864008 0.8864008 1.0159686 1.0159686 1.2916295 1.2916295 1.3662310 1.3662310 1.4556233 1.4556233 1.5328708 1.5328708 1.5801384 1.5801384 1.7837629 1.7837629 1.8223190 1.8223190 1.9239934 1.9239934 1.9722691 1.9722691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07770 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852093 -1.9852093 -1.9848429 -1.9848429 -1.9824013 -1.9824013 -1.9797339 -1.9797339 -1.9789345 -1.9789345 -1.9788889 -1.9788889 -1.9768916 -1.9768916 -1.9755762 -1.9755762 -1.9744542 -1.9744542 -1.9728636 -1.9728636 -0.1723790 -0.1723790 0.0000466 0.0000466 0.2075021 0.2075021 0.3135625 0.3135625 0.4332577 0.4332577 0.4369503 0.4369503 0.4617126 0.4617126 0.5526135 0.5526135 0.5975677 0.5975677 0.6662747 0.6662747 0.7589542 0.7589542 0.8040830 0.8040830 0.8865171 0.8865171 1.0161758 1.0161758 1.2908984 1.2908984 1.3659001 1.3659001 1.4560561 1.4560561 1.5328805 1.5328805 1.5802330 1.5802330 1.7836211 1.7836211 1.8225591 1.8225591 1.9244571 1.9244571 1.9718492 1.9718492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07883 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852091 -1.9852091 -1.9848431 -1.9848431 -1.9824013 -1.9824013 -1.9797339 -1.9797339 -1.9789347 -1.9789347 -1.9788889 -1.9788889 -1.9768916 -1.9768916 -1.9755759 -1.9755759 -1.9744541 -1.9744541 -1.9728638 -1.9728638 -0.1723551 -0.1723551 0.0000011 0.0000011 0.2074283 0.2074283 0.3136670 0.3136670 0.4332278 0.4332278 0.4368744 0.4368744 0.4619056 0.4619056 0.5525707 0.5525707 0.5975217 0.5975217 0.6662756 0.6662756 0.7588161 0.7588161 0.8041909 0.8041909 0.8866353 0.8866353 1.0163858 1.0163858 1.2901643 1.2901643 1.3655634 1.3655634 1.4564844 1.4564844 1.5328946 1.5328946 1.5803298 1.5803298 1.7834777 1.7834777 1.8228047 1.8228047 1.9249190 1.9249190 1.9714357 1.9714357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07995 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852090 -1.9852090 -1.9848433 -1.9848433 -1.9824014 -1.9824014 -1.9797339 -1.9797339 -1.9789349 -1.9789349 -1.9788889 -1.9788889 -1.9768915 -1.9768915 -1.9755757 -1.9755757 -1.9744540 -1.9744540 -1.9728639 -1.9728639 -0.1723309 -0.1723309 -0.0000449 -0.0000449 0.2073538 0.2073538 0.3137728 0.3137728 0.4331961 0.4331961 0.4368002 0.4368002 0.4620999 0.4620999 0.5525274 0.5525274 0.5974750 0.5974750 0.6662765 0.6662765 0.7586770 0.7586770 0.8042991 0.8042991 0.8867555 0.8867555 1.0165987 1.0165987 1.2894274 1.2894274 1.3652210 1.3652210 1.4569079 1.4569079 1.5329131 1.5329131 1.5804287 1.5804287 1.7833326 1.7833326 1.8230559 1.8230559 1.9253785 1.9253785 1.9710290 1.9710290 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08108 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852089 -1.9852089 -1.9848435 -1.9848435 -1.9824014 -1.9824014 -1.9797339 -1.9797339 -1.9789351 -1.9789351 -1.9788889 -1.9788889 -1.9768914 -1.9768914 -1.9755755 -1.9755755 -1.9744539 -1.9744539 -1.9728641 -1.9728641 -0.1723063 -0.1723063 -0.0000915 -0.0000915 0.2072785 0.2072785 0.3138797 0.3138797 0.4331625 0.4331625 0.4367277 0.4367277 0.4622954 0.4622954 0.5524836 0.5524836 0.5974278 0.5974278 0.6662774 0.6662774 0.7585368 0.7585368 0.8044078 0.8044078 0.8868776 0.8868776 1.0168144 1.0168144 1.2886878 1.2886878 1.3648728 1.3648728 1.4573263 1.4573263 1.5329362 1.5329362 1.5805300 1.5805300 1.7831860 1.7831860 1.8233126 1.8233126 1.9258351 1.9258351 1.9706297 1.9706297 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08221 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852088 -1.9852088 -1.9848437 -1.9848437 -1.9824014 -1.9824014 -1.9797339 -1.9797339 -1.9789354 -1.9789354 -1.9788889 -1.9788889 -1.9768914 -1.9768914 -1.9755753 -1.9755753 -1.9744538 -1.9744538 -1.9728643 -1.9728643 -0.1722814 -0.1722814 -0.0001388 -0.0001388 0.2072025 0.2072025 0.3139878 0.3139878 0.4331270 0.4331270 0.4366571 0.4366571 0.4624923 0.4624923 0.5524393 0.5524393 0.5973800 0.5973800 0.6662783 0.6662783 0.7583954 0.7583954 0.8045169 0.8045169 0.8870016 0.8870016 1.0170330 1.0170330 1.2879456 1.2879456 1.3645190 1.3645190 1.4577390 1.4577390 1.5329642 1.5329642 1.5806335 1.5806335 1.7830379 1.7830379 1.8235748 1.8235748 1.9262882 1.9262882 1.9702381 1.9702381 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08333 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852087 -1.9852087 -1.9848438 -1.9848438 -1.9824015 -1.9824015 -1.9797338 -1.9797338 -1.9789356 -1.9789356 -1.9788888 -1.9788888 -1.9768913 -1.9768913 -1.9755750 -1.9755750 -1.9744537 -1.9744537 -1.9728645 -1.9728645 -0.1722562 -0.1722562 -0.0001867 -0.0001867 0.2071257 0.2071257 0.3140972 0.3140972 0.4330894 0.4330894 0.4365885 0.4365885 0.4626904 0.4626904 0.5523945 0.5523945 0.5973316 0.5973316 0.6662793 0.6662793 0.7582530 0.7582530 0.8046264 0.8046264 0.8871275 0.8871275 1.0172544 1.0172544 1.2872009 1.2872009 1.3641596 1.3641596 1.4581459 1.4581459 1.5329973 1.5329973 1.5807393 1.5807393 1.7828886 1.7828886 1.8238423 1.8238423 1.9267373 1.9267373 1.9698549 1.9698549 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08446 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852086 -1.9852086 -1.9848440 -1.9848440 -1.9824015 -1.9824015 -1.9797338 -1.9797338 -1.9789358 -1.9789358 -1.9788888 -1.9788888 -1.9768913 -1.9768913 -1.9755748 -1.9755748 -1.9744536 -1.9744536 -1.9728646 -1.9728646 -0.1722307 -0.1722307 -0.0002351 -0.0002351 0.2070481 0.2070481 0.3142077 0.3142077 0.4330498 0.4330498 0.4365218 0.4365218 0.4628897 0.4628897 0.5523492 0.5523492 0.5972826 0.5972826 0.6662802 0.6662802 0.7581096 0.7581096 0.8047362 0.8047362 0.8872554 0.8872554 1.0174786 1.0174786 1.2864538 1.2864538 1.3637946 1.3637946 1.4585464 1.4585464 1.5330356 1.5330356 1.5808475 1.5808475 1.7827380 1.7827380 1.8241150 1.8241150 1.9271818 1.9271818 1.9694806 1.9694806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08559 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852085 -1.9852085 -1.9848442 -1.9848442 -1.9824016 -1.9824016 -1.9797338 -1.9797338 -1.9789360 -1.9789360 -1.9788888 -1.9788888 -1.9768912 -1.9768912 -1.9755746 -1.9755746 -1.9744535 -1.9744535 -1.9728648 -1.9728648 -0.1722048 -0.1722048 -0.0002842 -0.0002842 0.2069698 0.2069698 0.3143194 0.3143194 0.4330080 0.4330080 0.4364571 0.4364571 0.4630903 0.4630903 0.5523034 0.5523034 0.5972330 0.5972330 0.6662812 0.6662812 0.7579651 0.7579651 0.8048463 0.8048463 0.8873853 0.8873853 1.0177057 1.0177057 1.2857045 1.2857045 1.3634242 1.3634242 1.4589403 1.4589403 1.5330794 1.5330794 1.5809581 1.5809581 1.7825864 1.7825864 1.8243930 1.8243930 1.9276210 1.9276210 1.9691158 1.9691158 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08671 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852083 -1.9852083 -1.9848444 -1.9848444 -1.9824016 -1.9824016 -1.9797338 -1.9797338 -1.9789363 -1.9789363 -1.9788888 -1.9788888 -1.9768911 -1.9768911 -1.9755743 -1.9755743 -1.9744533 -1.9744533 -1.9728650 -1.9728650 -0.1721786 -0.1721786 -0.0003339 -0.0003339 0.2068908 0.2068908 0.3144322 0.3144322 0.4329639 0.4329639 0.4363946 0.4363946 0.4632921 0.4632921 0.5522572 0.5522572 0.5971828 0.5971828 0.6662822 0.6662822 0.7578196 0.7578196 0.8049566 0.8049566 0.8875171 0.8875171 1.0179355 1.0179355 1.2849529 1.2849529 1.3630483 1.3630483 1.4593271 1.4593271 1.5331289 1.5331289 1.5810711 1.5810711 1.7824337 1.7824337 1.8246762 1.8246762 1.9280542 1.9280542 1.9687610 1.9687610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08784 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852082 -1.9852082 -1.9848446 -1.9848446 -1.9824017 -1.9824017 -1.9797338 -1.9797338 -1.9789365 -1.9789365 -1.9788888 -1.9788888 -1.9768911 -1.9768911 -1.9755741 -1.9755741 -1.9744532 -1.9744532 -1.9728652 -1.9728652 -0.1721521 -0.1721521 -0.0003842 -0.0003842 0.2068110 0.2068110 0.3145462 0.3145462 0.4329177 0.4329177 0.4363343 0.4363343 0.4634952 0.4634952 0.5522105 0.5522105 0.5971321 0.5971321 0.6662833 0.6662833 0.7576731 0.7576731 0.8050673 0.8050673 0.8876508 0.8876508 1.0181682 1.0181682 1.2841992 1.2841992 1.3626670 1.3626670 1.4597066 1.4597066 1.5331842 1.5331842 1.5811865 1.5811865 1.7822801 1.7822801 1.8249644 1.8249644 1.9284807 1.9284807 1.9684171 1.9684171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08896 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852081 -1.9852081 -1.9848448 -1.9848448 -1.9824017 -1.9824017 -1.9797338 -1.9797338 -1.9789367 -1.9789367 -1.9788888 -1.9788888 -1.9768910 -1.9768910 -1.9755738 -1.9755738 -1.9744531 -1.9744531 -1.9728653 -1.9728653 -0.1721253 -0.1721253 -0.0004350 -0.0004350 0.2067306 0.2067306 0.3146613 0.3146613 0.4328691 0.4328691 0.4362762 0.4362762 0.4636994 0.4636994 0.5521634 0.5521634 0.5970808 0.5970808 0.6662843 0.6662843 0.7575257 0.7575257 0.8051781 0.8051781 0.8877866 0.8877866 1.0184037 1.0184037 1.2834436 1.2834436 1.3622804 1.3622804 1.4600784 1.4600784 1.5332456 1.5332456 1.5813045 1.5813045 1.7821257 1.7821257 1.8252575 1.8252575 1.9288998 1.9288998 1.9680845 1.9680845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09009 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852088 -1.9852088 -1.9848460 -1.9848460 -1.9824045 -1.9824045 -1.9797399 -1.9797399 -1.9789403 -1.9789403 -1.9788970 -1.9788970 -1.9769003 -1.9769003 -1.9755746 -1.9755746 -1.9744594 -1.9744594 -1.9729119 -1.9729119 -0.1720982 -0.1720982 -0.0004866 -0.0004866 0.2066493 0.2066493 0.3147775 0.3147775 0.4328162 0.4328162 0.4362178 0.4362178 0.4639047 0.4639047 0.5521153 0.5521153 0.5970252 0.5970252 0.6662827 0.6662827 0.7573737 0.7573737 0.8052886 0.8052886 0.8879238 0.8879238 1.0186410 1.0186410 1.2826859 1.2826859 1.3618863 1.3618863 1.4604418 1.4604418 1.5333130 1.5333130 1.5814230 1.5814230 1.7819685 1.7819685 1.8255511 1.8255511 1.9293090 1.9293090 1.9677609 1.9677609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09122 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852087 -1.9852087 -1.9848462 -1.9848462 -1.9824045 -1.9824045 -1.9797399 -1.9797399 -1.9789405 -1.9789405 -1.9788971 -1.9788971 -1.9769002 -1.9769002 -1.9755743 -1.9755743 -1.9744592 -1.9744592 -1.9729122 -1.9729122 -0.1720707 -0.1720707 -0.0005387 -0.0005387 0.2065675 0.2065675 0.3148949 0.3148949 0.4327629 0.4327629 0.4361642 0.4361642 0.4641113 0.4641113 0.5520673 0.5520673 0.5969728 0.5969728 0.6662838 0.6662838 0.7572243 0.7572243 0.8053998 0.8053998 0.8880636 0.8880636 1.0188821 1.0188821 1.2819265 1.2819265 1.3614892 1.3614892 1.4607970 1.4607970 1.5333871 1.5333871 1.5815461 1.5815461 1.7818128 1.7818128 1.8258540 1.8258540 1.9297109 1.9297109 1.9674536 1.9674536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09234 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852085 -1.9852085 -1.9848464 -1.9848464 -1.9824046 -1.9824046 -1.9797399 -1.9797399 -1.9789407 -1.9789407 -1.9788971 -1.9788971 -1.9769002 -1.9769002 -1.9755741 -1.9755741 -1.9744591 -1.9744591 -1.9729125 -1.9729125 -0.1720429 -0.1720429 -0.0005914 -0.0005914 0.2064850 0.2064850 0.3150134 0.3150134 0.4327073 0.4327073 0.4361129 0.4361129 0.4643192 0.4643192 0.5520187 0.5520187 0.5969198 0.5969198 0.6662849 0.6662849 0.7570740 0.7570740 0.8055112 0.8055112 0.8882053 0.8882053 1.0191259 1.0191259 1.2811654 1.2811654 1.3610870 1.3610870 1.4611435 1.4611435 1.5334679 1.5334679 1.5816719 1.5816719 1.7816566 1.7816566 1.8261615 1.8261615 1.9301029 1.9301029 1.9671599 1.9671599 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09347 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852084 -1.9852084 -1.9848466 -1.9848466 -1.9824046 -1.9824046 -1.9797399 -1.9797399 -1.9789409 -1.9789409 -1.9788971 -1.9788971 -1.9769002 -1.9769002 -1.9755738 -1.9755738 -1.9744589 -1.9744589 -1.9729128 -1.9729128 -0.1720148 -0.1720148 -0.0006446 -0.0006446 0.2064019 0.2064019 0.3151330 0.3151330 0.4326494 0.4326494 0.4360639 0.4360639 0.4645281 0.4645281 0.5519698 0.5519698 0.5968662 0.5968662 0.6662860 0.6662860 0.7569228 0.7569228 0.8056227 0.8056227 0.8883490 0.8883490 1.0193725 1.0193725 1.2804027 1.2804027 1.3606796 1.3606796 1.4614809 1.4614809 1.5335554 1.5335554 1.5818003 1.5818003 1.7814999 1.7814999 1.8264737 1.8264737 1.9304841 1.9304841 1.9668809 1.9668809 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09459 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852083 -1.9852083 -1.9848468 -1.9848468 -1.9824047 -1.9824047 -1.9797399 -1.9797399 -1.9789411 -1.9789411 -1.9788972 -1.9788972 -1.9769001 -1.9769001 -1.9755735 -1.9755735 -1.9744588 -1.9744588 -1.9729130 -1.9729130 -0.1719864 -0.1719864 -0.0006985 -0.0006985 0.2063181 0.2063181 0.3152536 0.3152536 0.4325891 0.4325891 0.4360171 0.4360171 0.4647383 0.4647383 0.5519204 0.5519204 0.5968121 0.5968121 0.6662872 0.6662872 0.7567707 0.7567707 0.8057343 0.8057343 0.8884947 0.8884947 1.0196219 1.0196219 1.2796384 1.2796384 1.3602673 1.3602673 1.4618088 1.4618088 1.5336500 1.5336500 1.5819315 1.5819315 1.7813430 1.7813430 1.8267904 1.8267904 1.9308537 1.9308537 1.9666172 1.9666172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09572 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852081 -1.9852081 -1.9848470 -1.9848470 -1.9824047 -1.9824047 -1.9797399 -1.9797399 -1.9789413 -1.9789413 -1.9788972 -1.9788972 -1.9769001 -1.9769001 -1.9755733 -1.9755733 -1.9744586 -1.9744586 -1.9729133 -1.9729133 -0.1719577 -0.1719577 -0.0007529 -0.0007529 0.2062336 0.2062336 0.3153754 0.3153754 0.4325265 0.4325265 0.4359727 0.4359727 0.4649496 0.4649496 0.5518706 0.5518706 0.5967574 0.5967574 0.6662883 0.6662883 0.7566177 0.7566177 0.8058460 0.8058460 0.8886425 0.8886425 1.0198740 1.0198740 1.2788726 1.2788726 1.3598499 1.3598499 1.4621271 1.4621271 1.5337518 1.5337518 1.5820655 1.5820655 1.7811858 1.7811858 1.8271115 1.8271115 1.9312108 1.9312108 1.9663698 1.9663698 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09685 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852080 -1.9852080 -1.9848472 -1.9848472 -1.9824048 -1.9824048 -1.9797399 -1.9797399 -1.9789416 -1.9789416 -1.9788972 -1.9788972 -1.9769000 -1.9769000 -1.9755730 -1.9755730 -1.9744585 -1.9744585 -1.9729137 -1.9729137 -0.1719286 -0.1719286 -0.0008079 -0.0008079 0.2061485 0.2061485 0.3154982 0.3154982 0.4324616 0.4324616 0.4359305 0.4359305 0.4651620 0.4651620 0.5518203 0.5518203 0.5967022 0.5967022 0.6662895 0.6662895 0.7564639 0.7564639 0.8059577 0.8059577 0.8887923 0.8887923 1.0201289 1.0201289 1.2781054 1.2781054 1.3594276 1.3594276 1.4624352 1.4624352 1.5338608 1.5338608 1.5822024 1.5822024 1.7810286 1.7810286 1.8274370 1.8274370 1.9315542 1.9315542 1.9661397 1.9661397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09797 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852079 -1.9852079 -1.9848474 -1.9848474 -1.9824048 -1.9824048 -1.9797399 -1.9797399 -1.9789418 -1.9789418 -1.9788972 -1.9788972 -1.9769000 -1.9769000 -1.9755727 -1.9755727 -1.9744583 -1.9744583 -1.9729140 -1.9729140 -0.1718993 -0.1718993 -0.0008635 -0.0008635 0.2060628 0.2060628 0.3156220 0.3156220 0.4323944 0.4323944 0.4358905 0.4358905 0.4653756 0.4653756 0.5517697 0.5517697 0.5966465 0.5966465 0.6662907 0.6662907 0.7563092 0.7563092 0.8060695 0.8060695 0.8889441 0.8889441 1.0203866 1.0203866 1.2773368 1.2773368 1.3590004 1.3590004 1.4627331 1.4627331 1.5339774 1.5339774 1.5823421 1.5823421 1.7808713 1.7808713 1.8277668 1.8277668 1.9318832 1.9318832 1.9659276 1.9659276 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.0 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 101.784193992615 Maximum CPU time: 95.5000000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09910 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852077 -1.9852077 -1.9848477 -1.9848477 -1.9824049 -1.9824049 -1.9797398 -1.9797398 -1.9789420 -1.9789420 -1.9788973 -1.9788973 -1.9768999 -1.9768999 -1.9755724 -1.9755724 -1.9744582 -1.9744582 -1.9729143 -1.9729143 -0.1718696 -0.1718696 -0.0009197 -0.0009197 0.2059765 0.2059765 0.3157469 0.3157469 0.4323250 0.4323250 0.4358527 0.4358527 0.4655903 0.4655903 0.5517186 0.5517186 0.5965902 0.5965902 0.6662919 0.6662919 0.7561537 0.7561537 0.8061812 0.8061812 0.8890980 0.8890980 1.0206469 1.0206469 1.2765671 1.2765671 1.3585684 1.3585684 1.4630202 1.4630202 1.5341015 1.5341015 1.5824847 1.5824847 1.7807140 1.7807140 1.8281007 1.8281007 1.9321968 1.9321968 1.9657346 1.9657346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10023 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852029 -1.9852029 -1.9848180 -1.9848180 -1.9824034 -1.9824034 -1.9797364 -1.9797364 -1.9789417 -1.9789417 -1.9788916 -1.9788916 -1.9768911 -1.9768911 -1.9755296 -1.9755296 -1.9744576 -1.9744576 -1.9729072 -1.9729072 -0.1718395 -0.1718395 -0.0009764 -0.0009764 0.2058900 0.2058900 0.3158730 0.3158730 0.4322536 0.4322536 0.4358197 0.4358197 0.4658068 0.4658068 0.5516671 0.5516671 0.5965351 0.5965351 0.6662986 0.6662986 0.7560016 0.7560016 0.8062930 0.8062930 0.8892541 0.8892541 1.0209111 1.0209111 1.2757962 1.2757962 1.3581317 1.3581317 1.4632967 1.4632967 1.5342344 1.5342344 1.5826306 1.5826306 1.7805573 1.7805573 1.8284488 1.8284488 1.9325038 1.9325038 1.9655704 1.9655704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10135 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852028 -1.9852028 -1.9848182 -1.9848182 -1.9824034 -1.9824034 -1.9797364 -1.9797364 -1.9789419 -1.9789419 -1.9788916 -1.9788916 -1.9768911 -1.9768911 -1.9755294 -1.9755294 -1.9744575 -1.9744575 -1.9729075 -1.9729075 -0.1718092 -0.1718092 -0.0010338 -0.0010338 0.2058025 0.2058025 0.3160000 0.3160000 0.4321799 0.4321799 0.4357862 0.4357862 0.4660237 0.4660237 0.5516153 0.5516153 0.5964778 0.5964778 0.6662998 0.6662998 0.7558444 0.7558444 0.8064047 0.8064047 0.8894120 0.8894120 1.0211769 1.0211769 1.2750241 1.2750241 1.3576902 1.3576902 1.4635618 1.4635618 1.5343742 1.5343742 1.5827794 1.5827794 1.7804005 1.7804005 1.8287908 1.8287908 1.9327832 1.9327832 1.9654184 1.9654184 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10248 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852027 -1.9852027 -1.9848185 -1.9848185 -1.9824035 -1.9824035 -1.9797364 -1.9797364 -1.9789421 -1.9789421 -1.9788916 -1.9788916 -1.9768910 -1.9768910 -1.9755292 -1.9755292 -1.9744573 -1.9744573 -1.9729079 -1.9729079 -0.1717786 -0.1717786 -0.0010917 -0.0010917 0.2057144 0.2057144 0.3161280 0.3161280 0.4321041 0.4321041 0.4357546 0.4357546 0.4662418 0.4662418 0.5515630 0.5515630 0.5964199 0.5964199 0.6663011 0.6663011 0.7556864 0.7556864 0.8065164 0.8065164 0.8895720 0.8895720 1.0214454 1.0214454 1.2742509 1.2742509 1.3572440 1.3572440 1.4638155 1.4638155 1.5345220 1.5345220 1.5829312 1.5829312 1.7802441 1.7802441 1.8291366 1.8291366 1.9330442 1.9330442 1.9652883 1.9652883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10360 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852025 -1.9852025 -1.9848187 -1.9848187 -1.9824035 -1.9824035 -1.9797364 -1.9797364 -1.9789424 -1.9789424 -1.9788917 -1.9788917 -1.9768910 -1.9768910 -1.9755290 -1.9755290 -1.9744571 -1.9744571 -1.9729082 -1.9729082 -0.1717477 -0.1717477 -0.0011502 -0.0011502 0.2056258 0.2056258 0.3162570 0.3162570 0.4320264 0.4320264 0.4357250 0.4357250 0.4664609 0.4664609 0.5515103 0.5515103 0.5963615 0.5963615 0.6663023 0.6663023 0.7555277 0.7555277 0.8066280 0.8066280 0.8897341 0.8897341 1.0217167 1.0217167 1.2734768 1.2734768 1.3567932 1.3567932 1.4640575 1.4640575 1.5346779 1.5346779 1.5830862 1.5830862 1.7800881 1.7800881 1.8294862 1.8294862 1.9332860 1.9332860 1.9651807 1.9651807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10473 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852024 -1.9852024 -1.9848189 -1.9848189 -1.9824036 -1.9824036 -1.9797364 -1.9797364 -1.9789426 -1.9789426 -1.9788917 -1.9788917 -1.9768909 -1.9768909 -1.9755287 -1.9755287 -1.9744570 -1.9744570 -1.9729086 -1.9729086 -0.1717165 -0.1717165 -0.0012092 -0.0012092 0.2055365 0.2055365 0.3163869 0.3163869 0.4319467 0.4319467 0.4356972 0.4356972 0.4666812 0.4666812 0.5514572 0.5514572 0.5963026 0.5963026 0.6663036 0.6663036 0.7553682 0.7553682 0.8067394 0.8067394 0.8898982 0.8898982 1.0219906 1.0219906 1.2727017 1.2727017 1.3563379 1.3563379 1.4642876 1.4642876 1.5348419 1.5348419 1.5832445 1.5832445 1.7799326 1.7799326 1.8298394 1.8298394 1.9335077 1.9335077 1.9650965 1.9650965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10586 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852023 -1.9852023 -1.9848192 -1.9848192 -1.9824036 -1.9824036 -1.9797365 -1.9797365 -1.9789428 -1.9789428 -1.9788917 -1.9788917 -1.9768909 -1.9768909 -1.9755285 -1.9755285 -1.9744568 -1.9744568 -1.9729090 -1.9729090 -0.1716849 -0.1716849 -0.0012689 -0.0012689 0.2054468 0.2054468 0.3165179 0.3165179 0.4318652 0.4318652 0.4356713 0.4356713 0.4669025 0.4669025 0.5514038 0.5514038 0.5962432 0.5962432 0.6663049 0.6663049 0.7552079 0.7552079 0.8068508 0.8068508 0.8900645 0.8900645 1.0222673 1.0222673 1.2719258 1.2719258 1.3558781 1.3558781 1.4645056 1.4645056 1.5350142 1.5350142 1.5834060 1.5834060 1.7797777 1.7797777 1.8301963 1.8301963 1.9337085 1.9337085 1.9650363 1.9650363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10698 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852021 -1.9852021 -1.9848194 -1.9848194 -1.9824037 -1.9824037 -1.9797365 -1.9797365 -1.9789431 -1.9789431 -1.9788918 -1.9788918 -1.9768909 -1.9768909 -1.9755283 -1.9755283 -1.9744566 -1.9744566 -1.9729093 -1.9729093 -0.1716531 -0.1716531 -0.0013290 -0.0013290 0.2053565 0.2053565 0.3166498 0.3166498 0.4317820 0.4317820 0.4356471 0.4356471 0.4671249 0.4671249 0.5513500 0.5513500 0.5961832 0.5961832 0.6663063 0.6663063 0.7550469 0.7550469 0.8069620 0.8069620 0.8902327 0.8902327 1.0225466 1.0225466 1.2711491 1.2711491 1.3554138 1.3554138 1.4647113 1.4647113 1.5351947 1.5351947 1.5835710 1.5835710 1.7796236 1.7796236 1.8305567 1.8305567 1.9338879 1.9338879 1.9650010 1.9650010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10811 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852020 -1.9852020 -1.9848196 -1.9848196 -1.9824037 -1.9824037 -1.9797365 -1.9797365 -1.9789433 -1.9789433 -1.9788918 -1.9788918 -1.9768908 -1.9768908 -1.9755281 -1.9755281 -1.9744565 -1.9744565 -1.9729097 -1.9729097 -0.1716210 -0.1716210 -0.0013898 -0.0013898 0.2052656 0.2052656 0.3167827 0.3167827 0.4316970 0.4316970 0.4356246 0.4356246 0.4673484 0.4673484 0.5512958 0.5512958 0.5961228 0.5961228 0.6663076 0.6663076 0.7548852 0.7548852 0.8070730 0.8070730 0.8904031 0.8904031 1.0228286 1.0228286 1.2703716 1.2703716 1.3549451 1.3549451 1.4649044 1.4649044 1.5353836 1.5353836 1.5837393 1.5837393 1.7794702 1.7794702 1.8309204 1.8309204 1.9340451 1.9340451 1.9649910 1.9649910 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10923 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852018 -1.9852018 -1.9848199 -1.9848199 -1.9824038 -1.9824038 -1.9797365 -1.9797365 -1.9789435 -1.9789435 -1.9788918 -1.9788918 -1.9768908 -1.9768908 -1.9755278 -1.9755278 -1.9744563 -1.9744563 -1.9729101 -1.9729101 -0.1715885 -0.1715885 -0.0014511 -0.0014511 0.2051743 0.2051743 0.3169165 0.3169165 0.4316103 0.4316103 0.4356037 0.4356037 0.4675729 0.4675729 0.5512413 0.5512413 0.5960618 0.5960618 0.6663090 0.6663090 0.7547227 0.7547227 0.8071839 0.8071839 0.8905756 0.8905756 1.0231132 1.0231132 1.2695935 1.2695935 1.3544720 1.3544720 1.4650849 1.4650849 1.5355809 1.5355809 1.5839112 1.5839112 1.7793177 1.7793177 1.8312875 1.8312875 1.9341796 1.9341796 1.9650067 1.9650067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11036 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852017 -1.9852017 -1.9848201 -1.9848201 -1.9824038 -1.9824038 -1.9797365 -1.9797365 -1.9789438 -1.9789438 -1.9788919 -1.9788919 -1.9768907 -1.9768907 -1.9755276 -1.9755276 -1.9744561 -1.9744561 -1.9729104 -1.9729104 -0.1715558 -0.1715558 -0.0015130 -0.0015130 0.2050824 0.2050824 0.3170513 0.3170513 0.4315222 0.4315222 0.4355844 0.4355844 0.4677985 0.4677985 0.5511864 0.5511864 0.5960004 0.5960004 0.6663104 0.6663104 0.7545595 0.7545595 0.8072945 0.8072945 0.8907502 0.8907502 1.0234005 1.0234005 1.2688147 1.2688147 1.3539946 1.3539946 1.4652526 1.4652526 1.5357865 1.5357865 1.5840867 1.5840867 1.7791662 1.7791662 1.8316577 1.8316577 1.9342912 1.9342912 1.9650485 1.9650485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11149 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852016 -1.9852016 -1.9848203 -1.9848203 -1.9824039 -1.9824039 -1.9797365 -1.9797365 -1.9789440 -1.9789440 -1.9788919 -1.9788919 -1.9768907 -1.9768907 -1.9755274 -1.9755274 -1.9744559 -1.9744559 -1.9729108 -1.9729108 -0.1715227 -0.1715227 -0.0015754 -0.0015754 0.2049900 0.2049900 0.3171870 0.3171870 0.4314325 0.4314325 0.4355664 0.4355664 0.4680252 0.4680252 0.5511311 0.5511311 0.5959384 0.5959384 0.6663118 0.6663118 0.7543957 0.7543957 0.8074050 0.8074050 0.8909268 0.8909268 1.0236905 1.0236905 1.2680354 1.2680354 1.3535130 1.3535130 1.4654073 1.4654073 1.5360005 1.5360005 1.5842658 1.5842658 1.7790157 1.7790157 1.8320310 1.8320310 1.9343794 1.9343794 1.9651167 1.9651167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11261 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852014 -1.9852014 -1.9848206 -1.9848206 -1.9824039 -1.9824039 -1.9797365 -1.9797365 -1.9789442 -1.9789442 -1.9788919 -1.9788919 -1.9768906 -1.9768906 -1.9755271 -1.9755271 -1.9744557 -1.9744557 -1.9729112 -1.9729112 -0.1714894 -0.1714894 -0.0016384 -0.0016384 0.2048972 0.2048972 0.3173236 0.3173236 0.4313414 0.4313414 0.4355499 0.4355499 0.4682529 0.4682529 0.5510755 0.5510755 0.5958760 0.5958760 0.6663132 0.6663132 0.7542311 0.7542311 0.8075152 0.8075152 0.8911056 0.8911056 1.0239831 1.0239831 1.2672556 1.2672556 1.3530272 1.3530272 1.4655489 1.4655489 1.5362228 1.5362228 1.5844487 1.5844487 1.7788663 1.7788663 1.8324073 1.8324073 1.9344442 1.9344442 1.9652113 1.9652113 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11374 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852013 -1.9852013 -1.9848208 -1.9848208 -1.9824040 -1.9824040 -1.9797365 -1.9797365 -1.9789445 -1.9789445 -1.9788920 -1.9788920 -1.9768906 -1.9768906 -1.9755269 -1.9755269 -1.9744555 -1.9744555 -1.9729116 -1.9729116 -0.1714557 -0.1714557 -0.0017020 -0.0017020 0.2048038 0.2048038 0.3174612 0.3174612 0.4312490 0.4312490 0.4355347 0.4355347 0.4684816 0.4684816 0.5510196 0.5510196 0.5958131 0.5958131 0.6663147 0.6663147 0.7540659 0.7540659 0.8076251 0.8076251 0.8912865 0.8912865 1.0242784 1.0242784 1.2664753 1.2664753 1.3525373 1.3525373 1.4656773 1.4656773 1.5364535 1.5364535 1.5846354 1.5846354 1.7787181 1.7787181 1.8327865 1.8327865 1.9344856 1.9344856 1.9653323 1.9653323 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11486 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852011 -1.9852011 -1.9848211 -1.9848211 -1.9824040 -1.9824040 -1.9797365 -1.9797365 -1.9789447 -1.9789447 -1.9788920 -1.9788920 -1.9768905 -1.9768905 -1.9755266 -1.9755266 -1.9744554 -1.9744554 -1.9729119 -1.9729119 -0.1714218 -0.1714218 -0.0017660 -0.0017660 0.2047100 0.2047100 0.3175996 0.3175996 0.4311553 0.4311553 0.4355208 0.4355208 0.4687114 0.4687114 0.5509634 0.5509634 0.5957497 0.5957497 0.6663161 0.6663161 0.7539000 0.7539000 0.8077348 0.8077348 0.8914695 0.8914695 1.0245763 1.0245763 1.2656946 1.2656946 1.3520432 1.3520432 1.4657924 1.4657924 1.5366923 1.5366923 1.5848259 1.5848259 1.7785712 1.7785712 1.8331685 1.8331685 1.9345037 1.9345037 1.9654794 1.9654794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11599 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852010 -1.9852010 -1.9848213 -1.9848213 -1.9824041 -1.9824041 -1.9797365 -1.9797365 -1.9789450 -1.9789450 -1.9788920 -1.9788920 -1.9768905 -1.9768905 -1.9755264 -1.9755264 -1.9744552 -1.9744552 -1.9729123 -1.9729123 -0.1713875 -0.1713875 -0.0018307 -0.0018307 0.2046158 0.2046158 0.3177389 0.3177389 0.4310603 0.4310603 0.4355080 0.4355080 0.4689422 0.4689422 0.5509068 0.5509068 0.5956858 0.5956858 0.6663176 0.6663176 0.7537334 0.7537334 0.8078442 0.8078442 0.8916546 0.8916546 1.0248768 1.0248768 1.2649135 1.2649135 1.3515451 1.3515451 1.4658942 1.4658942 1.5369394 1.5369394 1.5850205 1.5850205 1.7784256 1.7784256 1.8335533 1.8335533 1.9344988 1.9344988 1.9656526 1.9656526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11712 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852008 -1.9852008 -1.9848215 -1.9848215 -1.9824041 -1.9824041 -1.9797365 -1.9797365 -1.9789452 -1.9789452 -1.9788920 -1.9788920 -1.9768904 -1.9768904 -1.9755261 -1.9755261 -1.9744550 -1.9744550 -1.9729127 -1.9729127 -0.1713530 -0.1713530 -0.0018959 -0.0018959 0.2045210 0.2045210 0.3178791 0.3178791 0.4309642 0.4309642 0.4354964 0.4354964 0.4691741 0.4691741 0.5508499 0.5508499 0.5956215 0.5956215 0.6663191 0.6663191 0.7535662 0.7535662 0.8079533 0.8079533 0.8918419 0.8918419 1.0251799 1.0251799 1.2641321 1.2641321 1.3510430 1.3510430 1.4659825 1.4659825 1.5371946 1.5371946 1.5852191 1.5852191 1.7782814 1.7782814 1.8339405 1.8339405 1.9344711 1.9344711 1.9658512 1.9658512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11824 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852007 -1.9852007 -1.9848218 -1.9848218 -1.9824042 -1.9824042 -1.9797365 -1.9797365 -1.9789454 -1.9789454 -1.9788921 -1.9788921 -1.9768904 -1.9768904 -1.9755259 -1.9755259 -1.9744548 -1.9744548 -1.9729131 -1.9729131 -0.1713181 -0.1713181 -0.0019616 -0.0019616 0.2044259 0.2044259 0.3180202 0.3180202 0.4308670 0.4308670 0.4354859 0.4354859 0.4694069 0.4694069 0.5507927 0.5507927 0.5955567 0.5955567 0.6663206 0.6663206 0.7533984 0.7533984 0.8080620 0.8080620 0.8920313 0.8920313 1.0254856 1.0254856 1.2633504 1.2633504 1.3505370 1.3505370 1.4660573 1.4660573 1.5374577 1.5374577 1.5854218 1.5854218 1.7781387 1.7781387 1.8343303 1.8343303 1.9344213 1.9344213 1.9660748 1.9660748 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11937 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852005 -1.9852005 -1.9848220 -1.9848220 -1.9824042 -1.9824042 -1.9797365 -1.9797365 -1.9789457 -1.9789457 -1.9788921 -1.9788921 -1.9768903 -1.9768903 -1.9755256 -1.9755256 -1.9744546 -1.9744546 -1.9729134 -1.9729134 -0.1712830 -0.1712830 -0.0020278 -0.0020278 0.2043303 0.2043303 0.3181621 0.3181621 0.4307687 0.4307687 0.4354764 0.4354764 0.4696408 0.4696408 0.5507352 0.5507352 0.5954914 0.5954914 0.6663222 0.6663222 0.7532299 0.7532299 0.8081704 0.8081704 0.8922228 0.8922228 1.0257940 1.0257940 1.2625686 1.2625686 1.3500270 1.3500270 1.4661187 1.4661187 1.5377287 1.5377287 1.5856288 1.5856288 1.7779976 1.7779976 1.8347225 1.8347225 1.9343498 1.9343498 1.9663229 1.9663229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12050 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852004 -1.9852004 -1.9848223 -1.9848223 -1.9824043 -1.9824043 -1.9797365 -1.9797365 -1.9789459 -1.9789459 -1.9788921 -1.9788921 -1.9768903 -1.9768903 -1.9755253 -1.9755253 -1.9744544 -1.9744544 -1.9729138 -1.9729138 -0.1712476 -0.1712476 -0.0020946 -0.0020946 0.2042343 0.2042343 0.3183049 0.3183049 0.4306694 0.4306694 0.4354678 0.4354678 0.4698757 0.4698757 0.5506773 0.5506773 0.5954256 0.5954256 0.6663237 0.6663237 0.7530608 0.7530608 0.8082785 0.8082785 0.8924164 0.8924164 1.0261049 1.0261049 1.2617865 1.2617865 1.3495132 1.3495132 1.4661666 1.4661666 1.5380074 1.5380074 1.5858402 1.5858402 1.7778581 1.7778581 1.8351170 1.8351170 1.9342573 1.9342573 1.9665946 1.9665946 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12162 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852002 -1.9852002 -1.9848225 -1.9848225 -1.9824043 -1.9824043 -1.9797364 -1.9797364 -1.9789462 -1.9789462 -1.9788921 -1.9788921 -1.9768902 -1.9768902 -1.9755251 -1.9755251 -1.9744542 -1.9744542 -1.9729142 -1.9729142 -0.1712119 -0.1712119 -0.0021620 -0.0021620 0.2041379 0.2041379 0.3184485 0.3184485 0.4305692 0.4305692 0.4354602 0.4354602 0.4701115 0.4701115 0.5506192 0.5506192 0.5953595 0.5953595 0.6663253 0.6663253 0.7528911 0.7528911 0.8083861 0.8083861 0.8926122 0.8926122 1.0264184 1.0264184 1.2610044 1.2610044 1.3489956 1.3489956 1.4662009 1.4662009 1.5382937 1.5382937 1.5860559 1.5860559 1.7777203 1.7777203 1.8355136 1.8355136 1.9341446 1.9341446 1.9668892 1.9668892 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12275 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852000 -1.9852000 -1.9848228 -1.9848228 -1.9824044 -1.9824044 -1.9797364 -1.9797364 -1.9789464 -1.9789464 -1.9788922 -1.9788922 -1.9768902 -1.9768902 -1.9755248 -1.9755248 -1.9744540 -1.9744540 -1.9729146 -1.9729146 -0.1711759 -0.1711759 -0.0022298 -0.0022298 0.2040411 0.2040411 0.3185929 0.3185929 0.4304680 0.4304680 0.4354535 0.4354535 0.4703484 0.4703484 0.5505608 0.5505608 0.5952928 0.5952928 0.6663269 0.6663269 0.7527208 0.7527208 0.8084934 0.8084934 0.8928102 0.8928102 1.0267344 1.0267344 1.2602221 1.2602221 1.3484742 1.3484742 1.4662218 1.4662218 1.5385874 1.5385874 1.5862762 1.5862762 1.7775843 1.7775843 1.8359123 1.8359123 1.9340125 1.9340125 1.9672060 1.9672060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12387 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9851999 -1.9851999 -1.9848230 -1.9848230 -1.9824044 -1.9824044 -1.9797364 -1.9797364 -1.9789467 -1.9789467 -1.9788922 -1.9788922 -1.9768901 -1.9768901 -1.9755245 -1.9755245 -1.9744538 -1.9744538 -1.9729150 -1.9729150 -0.1711396 -0.1711396 -0.0022982 -0.0022982 0.2039439 0.2039439 0.3187382 0.3187382 0.4303660 0.4303660 0.4354475 0.4354475 0.4705862 0.4705862 0.5505022 0.5505022 0.5952257 0.5952257 0.6663285 0.6663285 0.7525499 0.7525499 0.8086003 0.8086003 0.8930103 0.8930103 1.0270531 1.0270531 1.2594398 1.2594398 1.3479490 1.3479490 1.4662292 1.4662292 1.5388884 1.5388884 1.5865011 1.5865011 1.7774500 1.7774500 1.8363130 1.8363130 1.9338617 1.9338617 1.9675440 1.9675440 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12500 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9851997 -1.9851997 -1.9848233 -1.9848233 -1.9824044 -1.9824044 -1.9797364 -1.9797364 -1.9789469 -1.9789469 -1.9788922 -1.9788922 -1.9768901 -1.9768901 -1.9755243 -1.9755243 -1.9744536 -1.9744536 -1.9729154 -1.9729154 -0.1711030 -0.1711030 -0.0023671 -0.0023671 0.2038463 0.2038463 0.3188842 0.3188842 0.4302632 0.4302632 0.4354424 0.4354424 0.4708251 0.4708251 0.5504432 0.5504432 0.5951582 0.5951582 0.6663302 0.6663302 0.7523784 0.7523784 0.8087068 0.8087068 0.8932125 0.8932125 1.0273743 1.0273743 1.2586575 1.2586575 1.3474202 1.3474202 1.4662232 1.4662232 1.5391963 1.5391963 1.5867307 1.5867307 1.7773177 1.7773177 1.8367156 1.8367156 1.9336931 1.9336931 1.9679023 1.9679023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12613 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9851995 -1.9851995 -1.9848235 -1.9848235 -1.9824045 -1.9824045 -1.9797364 -1.9797364 -1.9789472 -1.9789472 -1.9788922 -1.9788922 -1.9768900 -1.9768900 -1.9755240 -1.9755240 -1.9744534 -1.9744534 -1.9729158 -1.9729158 -0.1710661 -0.1710661 -0.0024366 -0.0024366 0.2037484 0.2037484 0.3190311 0.3190311 0.4301596 0.4301596 0.4354380 0.4354380 0.4710649 0.4710649 0.5503840 0.5503840 0.5950903 0.5950903 0.6663318 0.6663318 0.7522063 0.7522063 0.8088128 0.8088128 0.8934169 0.8934169 1.0276980 1.0276980 1.2578753 1.2578753 1.3468878 1.3468878 1.4662039 1.4662039 1.5395111 1.5395111 1.5869651 1.5869651 1.7771873 1.7771873 1.8371200 1.8371200 1.9335077 1.9335077 1.9682801 1.9682801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12725 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9851994 -1.9851994 -1.9848238 -1.9848238 -1.9824045 -1.9824045 -1.9797364 -1.9797364 -1.9789474 -1.9789474 -1.9788923 -1.9788923 -1.9768900 -1.9768900 -1.9755237 -1.9755237 -1.9744532 -1.9744532 -1.9729162 -1.9729162 -0.1710289 -0.1710289 -0.0025065 -0.0025065 0.2036501 0.2036501 0.3191788 0.3191788 0.4300552 0.4300552 0.4354343 0.4354343 0.4713056 0.4713056 0.5503245 0.5503245 0.5950219 0.5950219 0.6663335 0.6663335 0.7520336 0.7520336 0.8089184 0.8089184 0.8936235 0.8936235 1.0280243 1.0280243 1.2570931 1.2570931 1.3463518 1.3463518 1.4661713 1.4661713 1.5398324 1.5398324 1.5872045 1.5872045 1.7770590 1.7770590 1.8375260 1.8375260 1.9333063 1.9333063 1.9686763 1.9686763 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12838 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9848240 -1.9848240 -1.9824046 -1.9824046 -1.9797364 -1.9797364 -1.9789477 -1.9789477 -1.9788923 -1.9788923 -1.9768899 -1.9768899 -1.9755234 -1.9755234 -1.9744530 -1.9744530 -1.9729166 -1.9729166 -0.1709915 -0.1709915 -0.0025770 -0.0025770 0.2035514 0.2035514 0.3193272 0.3193272 0.4299502 0.4299502 0.4354313 0.4354313 0.4715474 0.4715474 0.5502648 0.5502648 0.5949531 0.5949531 0.6663352 0.6663352 0.7518604 0.7518604 0.8090236 0.8090236 0.8938322 0.8938322 1.0283531 1.0283531 1.2563110 1.2563110 1.3458122 1.3458122 1.4661254 1.4661254 1.5401601 1.5401601 1.5874489 1.5874489 1.7769327 1.7769327 1.8379335 1.8379335 1.9330899 1.9330899 1.9690902 1.9690902 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12950 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851821 -1.9851821 -1.9848142 -1.9848142 -1.9824042 -1.9824042 -1.9797359 -1.9797359 -1.9789371 -1.9789371 -1.9788909 -1.9788909 -1.9768838 -1.9768838 -1.9755202 -1.9755202 -1.9744524 -1.9744524 -1.9728916 -1.9728916 -0.1709537 -0.1709537 -0.0026477 -0.0026477 0.2034526 0.2034526 0.3194769 0.3194769 0.4298451 0.4298451 0.4354296 0.4354296 0.4717908 0.4717908 0.5502094 0.5502094 0.5948868 0.5948868 0.6663373 0.6663373 0.7516885 0.7516885 0.8091283 0.8091283 0.8940439 0.8940439 1.0286851 1.0286851 1.2555324 1.2555324 1.3452698 1.3452698 1.4660670 1.4660670 1.5404941 1.5404941 1.5876986 1.5876986 1.7768095 1.7768095 1.8383428 1.8383428 1.9328593 1.9328593 1.9695257 1.9695257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13063 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851819 -1.9851819 -1.9848145 -1.9848145 -1.9824043 -1.9824043 -1.9797359 -1.9797359 -1.9789373 -1.9789373 -1.9788910 -1.9788910 -1.9768837 -1.9768837 -1.9755199 -1.9755199 -1.9744522 -1.9744522 -1.9728921 -1.9728921 -0.1709157 -0.1709157 -0.0027192 -0.0027192 0.2033533 0.2033533 0.3196269 0.3196269 0.4297388 0.4297388 0.4354278 0.4354278 0.4720344 0.4720344 0.5501492 0.5501492 0.5948171 0.5948171 0.6663390 0.6663390 0.7515141 0.7515141 0.8092325 0.8092325 0.8942569 0.8942569 1.0290189 1.0290189 1.2547507 1.2547507 1.3447233 1.3447233 1.4659950 1.4659950 1.5408338 1.5408338 1.5879533 1.5879533 1.7766875 1.7766875 1.8387531 1.8387531 1.9326152 1.9326152 1.9699720 1.9699720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13176 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851818 -1.9851818 -1.9848148 -1.9848148 -1.9824043 -1.9824043 -1.9797359 -1.9797359 -1.9789376 -1.9789376 -1.9788910 -1.9788910 -1.9768837 -1.9768837 -1.9755196 -1.9755196 -1.9744520 -1.9744520 -1.9728925 -1.9728925 -0.1708774 -0.1708774 -0.0027912 -0.0027912 0.2032537 0.2032537 0.3197776 0.3197776 0.4296317 0.4296317 0.4354267 0.4354267 0.4722790 0.4722790 0.5500888 0.5500888 0.5947471 0.5947471 0.6663407 0.6663407 0.7513393 0.7513393 0.8093362 0.8093362 0.8944721 0.8944721 1.0293553 1.0293553 1.2539693 1.2539693 1.3441734 1.3441734 1.4659102 1.4659102 1.5411790 1.5411790 1.5882134 1.5882134 1.7765678 1.7765678 1.8391647 1.8391647 1.9323587 1.9323587 1.9704332 1.9704332 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13288 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851816 -1.9851816 -1.9848151 -1.9848151 -1.9824044 -1.9824044 -1.9797359 -1.9797359 -1.9789378 -1.9789378 -1.9788910 -1.9788910 -1.9768836 -1.9768836 -1.9755193 -1.9755193 -1.9744518 -1.9744518 -1.9728930 -1.9728930 -0.1708388 -0.1708388 -0.0028637 -0.0028637 0.2031537 0.2031537 0.3199290 0.3199290 0.4295241 0.4295241 0.4354260 0.4354260 0.4725245 0.4725245 0.5500281 0.5500281 0.5946766 0.5946766 0.6663425 0.6663425 0.7511638 0.7511638 0.8094394 0.8094394 0.8946895 0.8946895 1.0296942 1.0296942 1.2531881 1.2531881 1.3436201 1.3436201 1.4658126 1.4658126 1.5415296 1.5415296 1.5884790 1.5884790 1.7764504 1.7764504 1.8395774 1.8395774 1.9320905 1.9320905 1.9709084 1.9709084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13401 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851814 -1.9851814 -1.9848154 -1.9848154 -1.9824044 -1.9824044 -1.9797358 -1.9797358 -1.9789381 -1.9789381 -1.9788911 -1.9788911 -1.9768836 -1.9768836 -1.9755191 -1.9755191 -1.9744516 -1.9744516 -1.9728934 -1.9728934 -0.1708000 -0.1708000 -0.0029368 -0.0029368 0.2030534 0.2030534 0.3200812 0.3200812 0.4294159 0.4294159 0.4354259 0.4354259 0.4727709 0.4727709 0.5499672 0.5499672 0.5946058 0.5946058 0.6663443 0.6663443 0.7509879 0.7509879 0.8095421 0.8095421 0.8949091 0.8949091 1.0300355 1.0300355 1.2524072 1.2524072 1.3430635 1.3430635 1.4657024 1.4657024 1.5418851 1.5418851 1.5887501 1.5887501 1.7763354 1.7763354 1.8399912 1.8399912 1.9318114 1.9318114 1.9713969 1.9713969 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13514 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851813 -1.9851813 -1.9848157 -1.9848157 -1.9824045 -1.9824045 -1.9797358 -1.9797358 -1.9789384 -1.9789384 -1.9788911 -1.9788911 -1.9768835 -1.9768835 -1.9755188 -1.9755188 -1.9744513 -1.9744513 -1.9728939 -1.9728939 -0.1707609 -0.1707609 -0.0030103 -0.0030103 0.2029529 0.2029529 0.3202341 0.3202341 0.4293072 0.4293072 0.4354262 0.4354262 0.4730183 0.4730183 0.5499061 0.5499061 0.5945346 0.5945346 0.6663461 0.6663461 0.7508114 0.7508114 0.8096442 0.8096442 0.8951308 0.8951308 1.0303794 1.0303794 1.2516266 1.2516266 1.3425036 1.3425036 1.4655797 1.4655797 1.5422454 1.5422454 1.5890270 1.5890270 1.7762227 1.7762227 1.8404058 1.8404058 1.9315223 1.9315223 1.9718978 1.9718978 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13626 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851811 -1.9851811 -1.9848160 -1.9848160 -1.9824045 -1.9824045 -1.9797358 -1.9797358 -1.9789386 -1.9789386 -1.9788911 -1.9788911 -1.9768835 -1.9768835 -1.9755185 -1.9755185 -1.9744511 -1.9744511 -1.9728943 -1.9728943 -0.1707215 -0.1707215 -0.0030843 -0.0030843 0.2028520 0.2028520 0.3203877 0.3203877 0.4291980 0.4291980 0.4354271 0.4354271 0.4732665 0.4732665 0.5498448 0.5498448 0.5944629 0.5944629 0.6663479 0.6663479 0.7506345 0.7506345 0.8097458 0.8097458 0.8953548 0.8953548 1.0307257 1.0307257 1.2508464 1.2508464 1.3419404 1.3419404 1.4654446 1.4654446 1.5426100 1.5426100 1.5893096 1.5893096 1.7761126 1.7761126 1.8408213 1.8408213 1.9312237 1.9312237 1.9724105 1.9724105 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13739 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851809 -1.9851809 -1.9848163 -1.9848163 -1.9824046 -1.9824046 -1.9797358 -1.9797358 -1.9789389 -1.9789389 -1.9788912 -1.9788912 -1.9768834 -1.9768834 -1.9755182 -1.9755182 -1.9744509 -1.9744509 -1.9728948 -1.9728948 -0.1706818 -0.1706818 -0.0031588 -0.0031588 0.2027509 0.2027509 0.3205421 0.3205421 0.4290882 0.4290882 0.4354284 0.4354284 0.4735157 0.4735157 0.5497833 0.5497833 0.5943909 0.5943909 0.6663497 0.6663497 0.7504570 0.7504570 0.8098469 0.8098469 0.8955809 0.8955809 1.0310745 1.0310745 1.2500667 1.2500667 1.3413741 1.3413741 1.4652974 1.4652974 1.5429788 1.5429788 1.5895981 1.5895981 1.7760049 1.7760049 1.8412374 1.8412374 1.9309164 1.9309164 1.9729341 1.9729341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13851 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851808 -1.9851808 -1.9848166 -1.9848166 -1.9824046 -1.9824046 -1.9797357 -1.9797357 -1.9789391 -1.9789391 -1.9788912 -1.9788912 -1.9768834 -1.9768834 -1.9755179 -1.9755179 -1.9744507 -1.9744507 -1.9728952 -1.9728952 -0.1706418 -0.1706418 -0.0032339 -0.0032339 0.2026495 0.2026495 0.3206971 0.3206971 0.4289780 0.4289780 0.4354301 0.4354301 0.4737658 0.4737658 0.5497216 0.5497216 0.5943186 0.5943186 0.6663516 0.6663516 0.7502789 0.7502789 0.8099474 0.8099474 0.8958091 0.8958091 1.0314258 1.0314258 1.2492873 1.2492873 1.3408046 1.3408046 1.4651381 1.4651381 1.5433514 1.5433514 1.5898927 1.5898927 1.7758999 1.7758999 1.8416541 1.8416541 1.9306011 1.9306011 1.9734680 1.9734680 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13964 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851806 -1.9851806 -1.9848169 -1.9848169 -1.9824047 -1.9824047 -1.9797357 -1.9797357 -1.9789394 -1.9789394 -1.9788912 -1.9788912 -1.9768833 -1.9768833 -1.9755176 -1.9755176 -1.9744504 -1.9744504 -1.9728957 -1.9728957 -0.1706016 -0.1706016 -0.0033094 -0.0033094 0.2025478 0.2025478 0.3208528 0.3208528 0.4288673 0.4288673 0.4354322 0.4354322 0.4740168 0.4740168 0.5496597 0.5496597 0.5942458 0.5942458 0.6663534 0.6663534 0.7501004 0.7501004 0.8100473 0.8100473 0.8960396 0.8960396 1.0317795 1.0317795 1.2485085 1.2485085 1.3402319 1.3402319 1.4649669 1.4649669 1.5437275 1.5437275 1.5901933 1.5901933 1.7757974 1.7757974 1.8420712 1.8420712 1.9302784 1.9302784 1.9740116 1.9740116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14077 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851804 -1.9851804 -1.9848173 -1.9848173 -1.9824047 -1.9824047 -1.9797357 -1.9797357 -1.9789396 -1.9789396 -1.9788913 -1.9788913 -1.9768832 -1.9768832 -1.9755173 -1.9755173 -1.9744502 -1.9744502 -1.9728961 -1.9728961 -0.1705611 -0.1705611 -0.0033853 -0.0033853 0.2024459 0.2024459 0.3210091 0.3210091 0.4287561 0.4287561 0.4354347 0.4354347 0.4742687 0.4742687 0.5495977 0.5495977 0.5941727 0.5941727 0.6663553 0.6663553 0.7499214 0.7499214 0.8101467 0.8101467 0.8962722 0.8962722 1.0321356 1.0321356 1.2477301 1.2477301 1.3396562 1.3396562 1.4647840 1.4647840 1.5441067 1.5441067 1.5905003 1.5905003 1.7756977 1.7756977 1.8424887 1.8424887 1.9299489 1.9299489 1.9745642 1.9745642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14189 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851802 -1.9851802 -1.9848176 -1.9848176 -1.9824048 -1.9824048 -1.9797357 -1.9797357 -1.9789399 -1.9789399 -1.9788913 -1.9788913 -1.9768832 -1.9768832 -1.9755170 -1.9755170 -1.9744500 -1.9744500 -1.9728966 -1.9728966 -0.1705204 -0.1705204 -0.0034618 -0.0034618 0.2023438 0.2023438 0.3211662 0.3211662 0.4286446 0.4286446 0.4354376 0.4354376 0.4745214 0.4745214 0.5495354 0.5495354 0.5940992 0.5940992 0.6663572 0.6663572 0.7497419 0.7497419 0.8102454 0.8102454 0.8965071 0.8965071 1.0324942 1.0324942 1.2469523 1.2469523 1.3390775 1.3390775 1.4645895 1.4645895 1.5444888 1.5444888 1.5908136 1.5908136 1.7756006 1.7756006 1.8429065 1.8429065 1.9296132 1.9296132 1.9751253 1.9751253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14302 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851801 -1.9851801 -1.9848179 -1.9848179 -1.9824048 -1.9824048 -1.9797356 -1.9797356 -1.9789402 -1.9789402 -1.9788913 -1.9788913 -1.9768831 -1.9768831 -1.9755167 -1.9755167 -1.9744497 -1.9744497 -1.9728970 -1.9728970 -0.1704793 -0.1704793 -0.0035388 -0.0035388 0.2022414 0.2022414 0.3213239 0.3213239 0.4285326 0.4285326 0.4354408 0.4354408 0.4747751 0.4747751 0.5494731 0.5494731 0.5940254 0.5940254 0.6663591 0.6663591 0.7495619 0.7495619 0.8103436 0.8103436 0.8967441 0.8967441 1.0328552 1.0328552 1.2461750 1.2461750 1.3384957 1.3384957 1.4643837 1.4643837 1.5448734 1.5448734 1.5911333 1.5911333 1.7755063 1.7755063 1.8433243 1.8433243 1.9292717 1.9292717 1.9756943 1.9756943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14414 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851799 -1.9851799 -1.9848182 -1.9848182 -1.9824048 -1.9824048 -1.9797356 -1.9797356 -1.9789404 -1.9789404 -1.9788913 -1.9788913 -1.9768831 -1.9768831 -1.9755164 -1.9755164 -1.9744495 -1.9744495 -1.9728975 -1.9728975 -0.1704380 -0.1704380 -0.0036162 -0.0036162 0.2021388 0.2021388 0.3214822 0.3214822 0.4284202 0.4284202 0.4354444 0.4354444 0.4750296 0.4750296 0.5494105 0.5494105 0.5939512 0.5939512 0.6663610 0.6663610 0.7493814 0.7493814 0.8104411 0.8104411 0.8969833 0.8969833 1.0332186 1.0332186 1.2453984 1.2453984 1.3379110 1.3379110 1.4641667 1.4641667 1.5452602 1.5452602 1.5914597 1.5914597 1.7754148 1.7754148 1.8437421 1.8437421 1.9289251 1.9289251 1.9762707 1.9762707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14527 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851797 -1.9851797 -1.9848185 -1.9848185 -1.9824049 -1.9824049 -1.9797356 -1.9797356 -1.9789407 -1.9789407 -1.9788914 -1.9788914 -1.9768830 -1.9768830 -1.9755161 -1.9755161 -1.9744492 -1.9744492 -1.9728980 -1.9728980 -0.1703965 -0.1703965 -0.0036941 -0.0036941 0.2020360 0.2020360 0.3216412 0.3216412 0.4283074 0.4283074 0.4354483 0.4354483 0.4752849 0.4752849 0.5493478 0.5493478 0.5938767 0.5938767 0.6663630 0.6663630 0.7492004 0.7492004 0.8105381 0.8105381 0.8972246 0.8972246 1.0335845 1.0335845 1.2446223 1.2446223 1.3373234 1.3373234 1.4639387 1.4639387 1.5456489 1.5456489 1.5917927 1.5917927 1.7753262 1.7753262 1.8441598 1.8441598 1.9285738 1.9285738 1.9768540 1.9768540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14640 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851795 -1.9851795 -1.9848188 -1.9848188 -1.9824049 -1.9824049 -1.9797355 -1.9797355 -1.9789410 -1.9789410 -1.9788914 -1.9788914 -1.9768829 -1.9768829 -1.9755158 -1.9755158 -1.9744490 -1.9744490 -1.9728984 -1.9728984 -0.1703547 -0.1703547 -0.0037725 -0.0037725 0.2019330 0.2019330 0.3218008 0.3218008 0.4281942 0.4281942 0.4354525 0.4354525 0.4755412 0.4755412 0.5492850 0.5492850 0.5938018 0.5938018 0.6663650 0.6663650 0.7490190 0.7490190 0.8106344 0.8106344 0.8974682 0.8974682 1.0339527 1.0339527 1.2438469 1.2438469 1.3367328 1.3367328 1.4636998 1.4636998 1.5460392 1.5460392 1.5921325 1.5921325 1.7752404 1.7752404 1.8445773 1.8445773 1.9282182 1.9282182 1.9774437 1.9774437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4046.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14752 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138477 -3.2138477 -1.9851784 -1.9851784 -1.9848188 -1.9848188 -1.9824038 -1.9824038 -1.9797353 -1.9797353 -1.9789372 -1.9789372 -1.9788828 -1.9788828 -1.9768789 -1.9768789 -1.9755120 -1.9755120 -1.9744389 -1.9744389 -1.9728978 -1.9728978 -0.1703125 -0.1703125 -0.0038513 -0.0038513 0.2018298 0.2018298 0.3219618 0.3219618 0.4280807 0.4280807 0.4354570 0.4354570 0.4757988 0.4757988 0.5492252 0.5492252 0.5937294 0.5937294 0.6663670 0.6663670 0.7488381 0.7488381 0.8107301 0.8107301 0.8977144 0.8977144 1.0343236 1.0343236 1.2430768 1.2430768 1.3361398 1.3361398 1.4634504 1.4634504 1.5464309 1.5464309 1.5924793 1.5924793 1.7751584 1.7751584 1.8449958 1.8449958 1.9278588 1.9278588 1.9780401 1.9780401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14865 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138477 -3.2138477 -1.9851782 -1.9851782 -1.9848191 -1.9848191 -1.9824038 -1.9824038 -1.9797352 -1.9797352 -1.9789375 -1.9789375 -1.9788829 -1.9788829 -1.9768789 -1.9768789 -1.9755117 -1.9755117 -1.9744387 -1.9744387 -1.9728983 -1.9728983 -0.1702702 -0.1702702 -0.0039306 -0.0039306 0.2017265 0.2017265 0.3221227 0.3221227 0.4279668 0.4279668 0.4354618 0.4354618 0.4760567 0.4760567 0.5491621 0.5491621 0.5936539 0.5936539 0.6663690 0.6663690 0.7486557 0.7486557 0.8108251 0.8108251 0.8979623 0.8979623 1.0346966 1.0346966 1.2423028 1.2423028 1.3355436 1.3355436 1.4631904 1.4631904 1.5468233 1.5468233 1.5928330 1.5928330 1.7750786 1.7750786 1.8454124 1.8454124 1.9274960 1.9274960 1.9786414 1.9786414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14977 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138477 -3.2138477 -1.9851780 -1.9851780 -1.9848194 -1.9848194 -1.9824039 -1.9824039 -1.9797352 -1.9797352 -1.9789378 -1.9789378 -1.9788829 -1.9788829 -1.9768789 -1.9768789 -1.9755114 -1.9755114 -1.9744384 -1.9744384 -1.9728987 -1.9728987 -0.1702276 -0.1702276 -0.0040104 -0.0040104 0.2016229 0.2016229 0.3222841 0.3222841 0.4278525 0.4278525 0.4354669 0.4354669 0.4763154 0.4763154 0.5490989 0.5490989 0.5935780 0.5935780 0.6663710 0.6663710 0.7484729 0.7484729 0.8109195 0.8109195 0.8982124 0.8982124 1.0350720 1.0350720 1.2415295 1.2415295 1.3349447 1.3349447 1.4629200 1.4629200 1.5472164 1.5472164 1.5931938 1.5931938 1.7750018 1.7750018 1.8458283 1.8458283 1.9271302 1.9271302 1.9792479 1.9792479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15090 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138477 -3.2138477 -1.9851778 -1.9851778 -1.9848197 -1.9848197 -1.9824039 -1.9824039 -1.9797352 -1.9797352 -1.9789381 -1.9789381 -1.9788829 -1.9788829 -1.9768788 -1.9768788 -1.9755111 -1.9755111 -1.9744382 -1.9744382 -1.9728992 -1.9728992 -0.1701847 -0.1701847 -0.0040906 -0.0040906 0.2015191 0.2015191 0.3224462 0.3224462 0.4277379 0.4277379 0.4354722 0.4354722 0.4765750 0.4765750 0.5490356 0.5490356 0.5935019 0.5935019 0.6663731 0.6663731 0.7482896 0.7482896 0.8110133 0.8110133 0.8984647 0.8984647 1.0354498 1.0354498 1.2407570 1.2407570 1.3343430 1.3343430 1.4626396 1.4626396 1.5476097 1.5476097 1.5935618 1.5935618 1.7749281 1.7749281 1.8462435 1.8462435 1.9267618 1.9267618 1.9798593 1.9798593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15203 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851776 -1.9851776 -1.9848201 -1.9848201 -1.9824039 -1.9824039 -1.9797351 -1.9797351 -1.9789384 -1.9789384 -1.9788829 -1.9788829 -1.9768788 -1.9768788 -1.9755107 -1.9755107 -1.9744380 -1.9744380 -1.9728997 -1.9728997 -0.1701416 -0.1701416 -0.0041713 -0.0041713 0.2014152 0.2014152 0.3226088 0.3226088 0.4276230 0.4276230 0.4354777 0.4354777 0.4768354 0.4768354 0.5489722 0.5489722 0.5934254 0.5934254 0.6663751 0.6663751 0.7481058 0.7481058 0.8111064 0.8111064 0.8987191 0.8987191 1.0358299 1.0358299 1.2399852 1.2399852 1.3337386 1.3337386 1.4623492 1.4623492 1.5480031 1.5480031 1.5939371 1.5939371 1.7748575 1.7748575 1.8466579 1.8466579 1.9263911 1.9263911 1.9804751 1.9804751 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15315 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851774 -1.9851774 -1.9848204 -1.9848204 -1.9824040 -1.9824040 -1.9797351 -1.9797351 -1.9789387 -1.9789387 -1.9788830 -1.9788830 -1.9768788 -1.9768788 -1.9755104 -1.9755104 -1.9744377 -1.9744377 -1.9729002 -1.9729002 -0.1700982 -0.1700982 -0.0042524 -0.0042524 0.2013112 0.2013112 0.3227720 0.3227720 0.4275078 0.4275078 0.4354836 0.4354836 0.4770966 0.4770966 0.5489087 0.5489087 0.5933487 0.5933487 0.6663771 0.6663771 0.7479216 0.7479216 0.8111988 0.8111988 0.8989757 0.8989757 1.0362124 1.0362124 1.2392143 1.2392143 1.3331315 1.3331315 1.4620491 1.4620491 1.5483961 1.5483961 1.5943197 1.5943197 1.7747901 1.7747901 1.8470712 1.8470712 1.9260184 1.9260184 1.9810951 1.9810951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15428 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851773 -1.9851773 -1.9848207 -1.9848207 -1.9824040 -1.9824040 -1.9797351 -1.9797351 -1.9789390 -1.9789390 -1.9788830 -1.9788830 -1.9768787 -1.9768787 -1.9755101 -1.9755101 -1.9744375 -1.9744375 -1.9729006 -1.9729006 -0.1700546 -0.1700546 -0.0043340 -0.0043340 0.2012070 0.2012070 0.3229358 0.3229358 0.4273922 0.4273922 0.4354896 0.4354896 0.4773586 0.4773586 0.5488451 0.5488451 0.5932716 0.5932716 0.6663792 0.6663792 0.7477369 0.7477369 0.8112905 0.8112905 0.8992346 0.8992346 1.0365972 1.0365972 1.2384442 1.2384442 1.3325218 1.3325218 1.4617394 1.4617394 1.5487886 1.5487886 1.5947098 1.5947098 1.7747259 1.7747259 1.8474833 1.8474833 1.9256441 1.9256441 1.9817189 1.9817189 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15541 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851771 -1.9851771 -1.9848210 -1.9848210 -1.9824041 -1.9824041 -1.9797350 -1.9797350 -1.9789393 -1.9789393 -1.9788830 -1.9788830 -1.9768787 -1.9768787 -1.9755098 -1.9755098 -1.9744372 -1.9744372 -1.9729011 -1.9729011 -0.1700107 -0.1700107 -0.0044160 -0.0044160 0.2011026 0.2011026 0.3231002 0.3231002 0.4272764 0.4272764 0.4354958 0.4354958 0.4776214 0.4776214 0.5487815 0.5487815 0.5931943 0.5931943 0.6663813 0.6663813 0.7475518 0.7475518 0.8113816 0.8113816 0.8994955 0.8994955 1.0369844 1.0369844 1.2376750 1.2376750 1.3319095 1.3319095 1.4614203 1.4614203 1.5491802 1.5491802 1.5951074 1.5951074 1.7746649 1.7746649 1.8478942 1.8478942 1.9252684 1.9252684 1.9823463 1.9823463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15653 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851769 -1.9851769 -1.9848214 -1.9848214 -1.9824041 -1.9824041 -1.9797350 -1.9797350 -1.9789396 -1.9789396 -1.9788830 -1.9788830 -1.9768787 -1.9768787 -1.9755094 -1.9755094 -1.9744369 -1.9744369 -1.9729016 -1.9729016 -0.1699666 -0.1699666 -0.0044984 -0.0044984 0.2009981 0.2009981 0.3232651 0.3232651 0.4271602 0.4271602 0.4355023 0.4355023 0.4778850 0.4778850 0.5487178 0.5487178 0.5931167 0.5931167 0.6663834 0.6663834 0.7473662 0.7473662 0.8114719 0.8114719 0.8997587 0.8997587 1.0373738 1.0373738 1.2369066 1.2369066 1.3312946 1.3312946 1.4610919 1.4610919 1.5495706 1.5495706 1.5955126 1.5955126 1.7746071 1.7746071 1.8483037 1.8483037 1.9248918 1.9248918 1.9829770 1.9829770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15766 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851767 -1.9851767 -1.9848217 -1.9848217 -1.9824041 -1.9824041 -1.9797350 -1.9797350 -1.9789399 -1.9789399 -1.9788831 -1.9788831 -1.9768786 -1.9768786 -1.9755091 -1.9755091 -1.9744367 -1.9744367 -1.9729021 -1.9729021 -0.1699222 -0.1699222 -0.0045813 -0.0045813 0.2008935 0.2008935 0.3234306 0.3234306 0.4270438 0.4270438 0.4355090 0.4355090 0.4781493 0.4781493 0.5486540 0.5486540 0.5930388 0.5930388 0.6663855 0.6663855 0.7471802 0.7471802 0.8115616 0.8115616 0.9000240 0.9000240 1.0377657 1.0377657 1.2361392 1.2361392 1.3306773 1.3306773 1.4607545 1.4607545 1.5499597 1.5499597 1.5959255 1.5959255 1.7745527 1.7745527 1.8487116 1.8487116 1.9245144 1.9245144 1.9836107 1.9836107 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15878 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851765 -1.9851765 -1.9848220 -1.9848220 -1.9824042 -1.9824042 -1.9797349 -1.9797349 -1.9789402 -1.9789402 -1.9788831 -1.9788831 -1.9768786 -1.9768786 -1.9755088 -1.9755088 -1.9744364 -1.9744364 -1.9729025 -1.9729025 -0.1698776 -0.1698776 -0.0046647 -0.0046647 0.2007888 0.2007888 0.3235966 0.3235966 0.4269271 0.4269271 0.4355158 0.4355158 0.4784144 0.4784144 0.5485902 0.5485902 0.5929606 0.5929606 0.6663876 0.6663876 0.7469938 0.7469938 0.8116506 0.8116506 0.9002915 0.9002915 1.0381598 1.0381598 1.2353727 1.2353727 1.3300574 1.3300574 1.4604082 1.4604082 1.5503471 1.5503471 1.5963460 1.5963460 1.7745017 1.7745017 1.8491178 1.8491178 1.9241365 1.9241365 1.9842471 1.9842471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15991 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851763 -1.9851763 -1.9848224 -1.9848224 -1.9824042 -1.9824042 -1.9797349 -1.9797349 -1.9789405 -1.9789405 -1.9788831 -1.9788831 -1.9768785 -1.9768785 -1.9755085 -1.9755085 -1.9744362 -1.9744362 -1.9729030 -1.9729030 -0.1698327 -0.1698327 -0.0047484 -0.0047484 0.2006840 0.2006840 0.3237631 0.3237631 0.4268100 0.4268100 0.4355229 0.4355229 0.4786803 0.4786803 0.5485263 0.5485263 0.5928822 0.5928822 0.6663897 0.6663897 0.7468069 0.7468069 0.8117389 0.8117389 0.9005612 0.9005612 1.0385562 1.0385562 1.2346072 1.2346072 1.3294351 1.3294351 1.4600532 1.4600532 1.5507325 1.5507325 1.5967743 1.5967743 1.7744540 1.7744540 1.8495222 1.8495222 1.9237585 1.9237585 1.9848861 1.9848861 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16104 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851761 -1.9851761 -1.9848227 -1.9848227 -1.9824043 -1.9824043 -1.9797348 -1.9797348 -1.9789408 -1.9789408 -1.9788831 -1.9788831 -1.9768785 -1.9768785 -1.9755081 -1.9755081 -1.9744359 -1.9744359 -1.9729035 -1.9729035 -0.1697876 -0.1697876 -0.0048326 -0.0048326 0.2005791 0.2005791 0.3239301 0.3239301 0.4266928 0.4266928 0.4355301 0.4355301 0.4789470 0.4789470 0.5484624 0.5484624 0.5928035 0.5928035 0.6663918 0.6663918 0.7466196 0.7466196 0.8118265 0.8118265 0.9008330 0.9008330 1.0389549 1.0389549 1.2338426 1.2338426 1.3288103 1.3288103 1.4596896 1.4596896 1.5511158 1.5511158 1.5972105 1.5972105 1.7744097 1.7744097 1.8499246 1.8499246 1.9233804 1.9233804 1.9855274 1.9855274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16216 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851759 -1.9851759 -1.9848230 -1.9848230 -1.9824043 -1.9824043 -1.9797348 -1.9797348 -1.9789410 -1.9789410 -1.9788831 -1.9788831 -1.9768784 -1.9768784 -1.9755078 -1.9755078 -1.9744356 -1.9744356 -1.9729040 -1.9729040 -0.1697423 -0.1697423 -0.0049172 -0.0049172 0.2004741 0.2004741 0.3240977 0.3240977 0.4265752 0.4265752 0.4355375 0.4355375 0.4792143 0.4792143 0.5483985 0.5483985 0.5927246 0.5927246 0.6663940 0.6663940 0.7464319 0.7464319 0.8119134 0.8119134 0.9011070 0.9011070 1.0393559 1.0393559 1.2330791 1.2330791 1.3281832 1.3281832 1.4593177 1.4593177 1.5514966 1.5514966 1.5976545 1.5976545 1.7743689 1.7743689 1.8503248 1.8503248 1.9230027 1.9230027 1.9861707 1.9861707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4046.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16329 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851757 -1.9851757 -1.9848234 -1.9848234 -1.9824043 -1.9824043 -1.9797347 -1.9797347 -1.9789413 -1.9789413 -1.9788832 -1.9788832 -1.9768784 -1.9768784 -1.9755074 -1.9755074 -1.9744354 -1.9744354 -1.9729045 -1.9729045 -0.1696967 -0.1696967 -0.0050023 -0.0050023 0.2003690 0.2003690 0.3242658 0.3242658 0.4264574 0.4264574 0.4355451 0.4355451 0.4794825 0.4794825 0.5483345 0.5483345 0.5926454 0.5926454 0.6663962 0.6663962 0.7462438 0.7462438 0.8119996 0.8119996 0.9013832 0.9013832 1.0397592 1.0397592 1.2323165 1.2323165 1.3275537 1.3275537 1.4589375 1.4589375 1.5518749 1.5518749 1.5981063 1.5981063 1.7743316 1.7743316 1.8507228 1.8507228 1.9226255 1.9226255 1.9868160 1.9868160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16441 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851755 -1.9851755 -1.9848237 -1.9848237 -1.9824044 -1.9824044 -1.9797347 -1.9797347 -1.9789416 -1.9789416 -1.9788832 -1.9788832 -1.9768784 -1.9768784 -1.9755071 -1.9755071 -1.9744351 -1.9744351 -1.9729050 -1.9729050 -0.1696508 -0.1696508 -0.0050877 -0.0050877 0.2002639 0.2002639 0.3244344 0.3244344 0.4263393 0.4263393 0.4355528 0.4355528 0.4797513 0.4797513 0.5482706 0.5482706 0.5925660 0.5925660 0.6663983 0.6663983 0.7460552 0.7460552 0.8120850 0.8120850 0.9016615 0.9016615 1.0401647 1.0401647 1.2315551 1.2315551 1.3269218 1.3269218 1.4585492 1.4585492 1.5522503 1.5522503 1.5985661 1.5985661 1.7742978 1.7742978 1.8511183 1.8511183 1.9222491 1.9222491 1.9874629 1.9874629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16554 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851753 -1.9851753 -1.9848240 -1.9848240 -1.9824044 -1.9824044 -1.9797346 -1.9797346 -1.9789419 -1.9789419 -1.9788832 -1.9788832 -1.9768783 -1.9768783 -1.9755068 -1.9755068 -1.9744348 -1.9744348 -1.9729054 -1.9729054 -0.1696048 -0.1696048 -0.0051736 -0.0051736 0.2001586 0.2001586 0.3246034 0.3246034 0.4262209 0.4262209 0.4355607 0.4355607 0.4800208 0.4800208 0.5482066 0.5482066 0.5924864 0.5924864 0.6664005 0.6664005 0.7458662 0.7458662 0.8121698 0.8121698 0.9019419 0.9019419 1.0405725 1.0405725 1.2307947 1.2307947 1.3262877 1.3262877 1.4581530 1.4581530 1.5526227 1.5526227 1.5990338 1.5990338 1.7742675 1.7742675 1.8515113 1.8515113 1.9218737 1.9218737 1.9881114 1.9881114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4046.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16667 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851751 -1.9851751 -1.9848244 -1.9848244 -1.9824045 -1.9824045 -1.9797346 -1.9797346 -1.9789422 -1.9789422 -1.9788832 -1.9788832 -1.9768783 -1.9768783 -1.9755064 -1.9755064 -1.9744346 -1.9744346 -1.9729059 -1.9729059 -0.1695585 -0.1695585 -0.0052599 -0.0052599 0.2000533 0.2000533 0.3247730 0.3247730 0.4261023 0.4261023 0.4355687 0.4355687 0.4802911 0.4802911 0.5481427 0.5481427 0.5924065 0.5924065 0.6664027 0.6664027 0.7456767 0.7456767 0.8122538 0.8122538 0.9022245 0.9022245 1.0409826 1.0409826 1.2300354 1.2300354 1.3256514 1.3256514 1.4577491 1.4577491 1.5529918 1.5529918 1.5995095 1.5995095 1.7742409 1.7742409 1.8519014 1.8519014 1.9214995 1.9214995 1.9887612 1.9887612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16779 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851749 -1.9851749 -1.9848247 -1.9848247 -1.9824045 -1.9824045 -1.9797345 -1.9797345 -1.9789425 -1.9789425 -1.9788833 -1.9788833 -1.9768782 -1.9768782 -1.9755061 -1.9755061 -1.9744343 -1.9744343 -1.9729064 -1.9729064 -0.1695119 -0.1695119 -0.0053465 -0.0053465 0.1999480 0.1999480 0.3249430 0.3249430 0.4259834 0.4259834 0.4355769 0.4355769 0.4805621 0.4805621 0.5480788 0.5480788 0.5923264 0.5923264 0.6664049 0.6664049 0.7454869 0.7454869 0.8123371 0.8123371 0.9025092 0.9025092 1.0413949 1.0413949 1.2292772 1.2292772 1.3250128 1.3250128 1.4573376 1.4573376 1.5533576 1.5533576 1.5999930 1.5999930 1.7742179 1.7742179 1.8522887 1.8522887 1.9211267 1.9211267 1.9894122 1.9894122 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16892 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851747 -1.9851747 -1.9848250 -1.9848250 -1.9824045 -1.9824045 -1.9797345 -1.9797345 -1.9789428 -1.9789428 -1.9788833 -1.9788833 -1.9768782 -1.9768782 -1.9755057 -1.9755057 -1.9744340 -1.9744340 -1.9729069 -1.9729069 -0.1694652 -0.1694652 -0.0054336 -0.0054336 0.1998426 0.1998426 0.3251135 0.3251135 0.4258643 0.4258643 0.4355852 0.4355852 0.4808337 0.4808337 0.5480149 0.5480149 0.5922461 0.5922461 0.6664071 0.6664071 0.7452966 0.7452966 0.8124197 0.8124197 0.9027961 0.9027961 1.0418094 1.0418094 1.2285201 1.2285201 1.3243720 1.3243720 1.4569185 1.4569185 1.5537197 1.5537197 1.6004845 1.6004845 1.7741985 1.7741985 1.8526729 1.8526729 1.9207556 1.9207556 1.9900642 1.9900642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17005 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851551 -1.9851551 -1.9848147 -1.9848147 -1.9824038 -1.9824038 -1.9797312 -1.9797312 -1.9789336 -1.9789336 -1.9788741 -1.9788741 -1.9768766 -1.9768766 -1.9754835 -1.9754835 -1.9744336 -1.9744336 -1.9728840 -1.9728840 -0.1694181 -0.1694181 -0.0055210 -0.0055210 0.1997373 0.1997373 0.3252848 0.3252848 0.4257449 0.4257449 0.4355946 0.4355946 0.4811066 0.4811066 0.5479531 0.5479531 0.5921667 0.5921667 0.6664111 0.6664111 0.7451096 0.7451096 0.8125022 0.8125022 0.9030868 0.9030868 1.0422270 1.0422270 1.2277645 1.2277645 1.3237293 1.3237293 1.4564932 1.4564932 1.5540786 1.5540786 1.6009857 1.6009857 1.7741837 1.7741837 1.8530576 1.8530576 1.9203865 1.9203865 1.9907173 1.9907173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17117 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851549 -1.9851549 -1.9848151 -1.9848151 -1.9824038 -1.9824038 -1.9797311 -1.9797311 -1.9789339 -1.9789339 -1.9788742 -1.9788742 -1.9768765 -1.9768765 -1.9754832 -1.9754832 -1.9744333 -1.9744333 -1.9728846 -1.9728846 -0.1693709 -0.1693709 -0.0056089 -0.0056089 0.1996319 0.1996319 0.3254562 0.3254562 0.4256253 0.4256253 0.4356031 0.4356031 0.4813796 0.4813796 0.5478893 0.5478893 0.5920860 0.5920860 0.6664133 0.6664133 0.7449185 0.7449185 0.8125833 0.8125833 0.9033780 0.9033780 1.0426460 1.0426460 1.2270098 1.2270098 1.3230842 1.3230842 1.4560597 1.4560597 1.5544332 1.5544332 1.6014930 1.6014930 1.7741717 1.7741717 1.8534352 1.8534352 1.9200193 1.9200193 1.9913709 1.9913709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3974.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17230 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851547 -1.9851547 -1.9848154 -1.9848154 -1.9824039 -1.9824039 -1.9797311 -1.9797311 -1.9789342 -1.9789342 -1.9788742 -1.9788742 -1.9768765 -1.9768765 -1.9754828 -1.9754828 -1.9744331 -1.9744331 -1.9728851 -1.9728851 -0.1693234 -0.1693234 -0.0056972 -0.0056972 0.1995264 0.1995264 0.3256281 0.3256281 0.4255055 0.4255055 0.4356118 0.4356118 0.4816532 0.4816532 0.5478255 0.5478255 0.5920051 0.5920051 0.6664155 0.6664155 0.7447270 0.7447270 0.8126637 0.8126637 0.9036713 0.9036713 1.0430672 1.0430672 1.2262562 1.2262562 1.3224370 1.3224370 1.4556192 1.4556192 1.5547837 1.5547837 1.6020082 1.6020082 1.7741635 1.7741635 1.8538092 1.8538092 1.9196544 1.9196544 1.9920251 1.9920251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17342 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851545 -1.9851545 -1.9848158 -1.9848158 -1.9824039 -1.9824039 -1.9797310 -1.9797310 -1.9789345 -1.9789345 -1.9788742 -1.9788742 -1.9768764 -1.9768764 -1.9754825 -1.9754825 -1.9744328 -1.9744328 -1.9728856 -1.9728856 -0.1692757 -0.1692757 -0.0057858 -0.0057858 0.1994209 0.1994209 0.3258004 0.3258004 0.4253854 0.4253854 0.4356206 0.4356206 0.4819275 0.4819275 0.5477618 0.5477618 0.5919241 0.5919241 0.6664178 0.6664178 0.7445351 0.7445351 0.8127433 0.8127433 0.9039666 0.9039666 1.0434906 1.0434906 1.2255039 1.2255039 1.3217877 1.3217877 1.4551718 1.4551718 1.5551301 1.5551301 1.6025311 1.6025311 1.7741591 1.7741591 1.8541794 1.8541794 1.9192920 1.9192920 1.9926798 1.9926798 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17455 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851544 -1.9851544 -1.9848162 -1.9848162 -1.9824040 -1.9824040 -1.9797310 -1.9797310 -1.9789348 -1.9789348 -1.9788743 -1.9788743 -1.9768764 -1.9768764 -1.9754821 -1.9754821 -1.9744325 -1.9744325 -1.9728862 -1.9728862 -0.1692278 -0.1692278 -0.0058749 -0.0058749 0.1993154 0.1993154 0.3259731 0.3259731 0.4252650 0.4252650 0.4356295 0.4356295 0.4822024 0.4822024 0.5476982 0.5476982 0.5918428 0.5918428 0.6664200 0.6664200 0.7443427 0.7443427 0.8128222 0.8128222 0.9042642 0.9042642 1.0439162 1.0439162 1.2247529 1.2247529 1.3211364 1.3211364 1.4547175 1.4547175 1.5554723 1.5554723 1.6030619 1.6030619 1.7741586 1.7741586 1.8545457 1.8545457 1.9189323 1.9189323 1.9933348 1.9933348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17568 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851542 -1.9851542 -1.9848166 -1.9848166 -1.9824040 -1.9824040 -1.9797309 -1.9797309 -1.9789351 -1.9789351 -1.9788743 -1.9788743 -1.9768763 -1.9768763 -1.9754818 -1.9754818 -1.9744322 -1.9744322 -1.9728867 -1.9728867 -0.1691797 -0.1691797 -0.0059643 -0.0059643 0.1992099 0.1992099 0.3261463 0.3261463 0.4251444 0.4251444 0.4356386 0.4356386 0.4824780 0.4824780 0.5476346 0.5476346 0.5917614 0.5917614 0.6664223 0.6664223 0.7441500 0.7441500 0.8129004 0.8129004 0.9045638 0.9045638 1.0443439 1.0443439 1.2240030 1.2240030 1.3204831 1.3204831 1.4542567 1.4542567 1.5558101 1.5558101 1.6036003 1.6036003 1.7741618 1.7741618 1.8549078 1.8549078 1.9185755 1.9185755 1.9939901 1.9939901 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3974.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17680 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851540 -1.9851540 -1.9848169 -1.9848169 -1.9824040 -1.9824040 -1.9797308 -1.9797308 -1.9789354 -1.9789354 -1.9788744 -1.9788744 -1.9768762 -1.9768762 -1.9754815 -1.9754815 -1.9744319 -1.9744319 -1.9728873 -1.9728873 -0.1691314 -0.1691314 -0.0060541 -0.0060541 0.1991044 0.1991044 0.3263199 0.3263199 0.4250236 0.4250236 0.4356477 0.4356477 0.4827541 0.4827541 0.5475712 0.5475712 0.5916799 0.5916799 0.6664246 0.6664246 0.7439569 0.7439569 0.8129778 0.8129778 0.9048655 0.9048655 1.0447739 1.0447739 1.2232545 1.2232545 1.3198278 1.3198278 1.4537893 1.4537893 1.5561434 1.5561434 1.6041464 1.6041464 1.7741690 1.7741690 1.8552657 1.8552657 1.9182217 1.9182217 1.9946454 1.9946454 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17793 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851538 -1.9851538 -1.9848173 -1.9848173 -1.9824041 -1.9824041 -1.9797308 -1.9797308 -1.9789358 -1.9789358 -1.9788744 -1.9788744 -1.9768762 -1.9768762 -1.9754811 -1.9754811 -1.9744316 -1.9744316 -1.9728878 -1.9728878 -0.1690828 -0.1690828 -0.0061443 -0.0061443 0.1989989 0.1989989 0.3264939 0.3264939 0.4249026 0.4249026 0.4356569 0.4356569 0.4830309 0.4830309 0.5475078 0.5475078 0.5915982 0.5915982 0.6664268 0.6664268 0.7437634 0.7437634 0.8130544 0.8130544 0.9051693 0.9051693 1.0452060 1.0452060 1.2225073 1.2225073 1.3191706 1.3191706 1.4533156 1.4533156 1.5564722 1.5564722 1.6047001 1.6047001 1.7741801 1.7741801 1.8556191 1.8556191 1.9178713 1.9178713 1.9953008 1.9953008 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17905 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851536 -1.9851536 -1.9848177 -1.9848177 -1.9824041 -1.9824041 -1.9797307 -1.9797307 -1.9789361 -1.9789361 -1.9788745 -1.9788745 -1.9768761 -1.9768761 -1.9754808 -1.9754808 -1.9744314 -1.9744314 -1.9728884 -1.9728884 -0.1690340 -0.1690340 -0.0062348 -0.0062348 0.1988934 0.1988934 0.3266683 0.3266683 0.4247813 0.4247813 0.4356663 0.4356663 0.4833082 0.4833082 0.5474445 0.5474445 0.5915163 0.5915163 0.6664291 0.6664291 0.7435694 0.7435694 0.8131304 0.8131304 0.9054752 0.9054752 1.0456403 1.0456403 1.2217613 1.2217613 1.3185114 1.3185114 1.4528355 1.4528355 1.5567965 1.5567965 1.6052612 1.6052612 1.7741951 1.7741951 1.8559678 1.8559678 1.9175243 1.9175243 1.9959562 1.9959562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18018 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851534 -1.9851534 -1.9848181 -1.9848181 -1.9824042 -1.9824042 -1.9797306 -1.9797306 -1.9789364 -1.9789364 -1.9788745 -1.9788745 -1.9768760 -1.9768760 -1.9754804 -1.9754804 -1.9744311 -1.9744311 -1.9728889 -1.9728889 -0.1689850 -0.1689850 -0.0063257 -0.0063257 0.1987880 0.1987880 0.3268431 0.3268431 0.4246597 0.4246597 0.4356757 0.4356757 0.4835862 0.4835862 0.5473814 0.5473814 0.5914344 0.5914344 0.6664314 0.6664314 0.7433751 0.7433751 0.8132055 0.8132055 0.9057833 0.9057833 1.0460767 1.0460767 1.2210167 1.2210167 1.3178503 1.3178503 1.4523494 1.4523494 1.5571160 1.5571160 1.6058298 1.6058298 1.7742141 1.7742141 1.8563116 1.8563116 1.9171810 1.9171810 1.9966113 1.9966113 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18131 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851532 -1.9851532 -1.9848184 -1.9848184 -1.9824042 -1.9824042 -1.9797306 -1.9797306 -1.9789367 -1.9789367 -1.9788746 -1.9788746 -1.9768760 -1.9768760 -1.9754801 -1.9754801 -1.9744308 -1.9744308 -1.9728894 -1.9728894 -0.1689358 -0.1689358 -0.0064170 -0.0064170 0.1986826 0.1986826 0.3270184 0.3270184 0.4245380 0.4245380 0.4356852 0.4356852 0.4838647 0.4838647 0.5473184 0.5473184 0.5913522 0.5913522 0.6664336 0.6664336 0.7431804 0.7431804 0.8132800 0.8132800 0.9060934 0.9060934 1.0465153 1.0465153 1.2202735 1.2202735 1.3171874 1.3171874 1.4518572 1.4518572 1.5574309 1.5574309 1.6064057 1.6064057 1.7742371 1.7742371 1.8566504 1.8566504 1.9168416 1.9168416 1.9972663 1.9972663 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18243 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851530 -1.9851530 -1.9848188 -1.9848188 -1.9824042 -1.9824042 -1.9797305 -1.9797305 -1.9789370 -1.9789370 -1.9788746 -1.9788746 -1.9768759 -1.9768759 -1.9754797 -1.9754797 -1.9744305 -1.9744305 -1.9728900 -1.9728900 -0.1688864 -0.1688864 -0.0065086 -0.0065086 0.1985772 0.1985772 0.3271940 0.3271940 0.4244160 0.4244160 0.4356948 0.4356948 0.4841437 0.4841437 0.5472555 0.5472555 0.5912700 0.5912700 0.6664359 0.6664359 0.7429853 0.7429853 0.8133537 0.8133537 0.9064055 0.9064055 1.0469560 1.0469560 1.2195316 1.2195316 1.3165226 1.3165226 1.4513591 1.4513591 1.5577410 1.5577410 1.6069889 1.6069889 1.7742641 1.7742641 1.8569839 1.8569839 1.9165063 1.9165063 1.9979209 1.9979209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18356 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851528 -1.9851528 -1.9848192 -1.9848192 -1.9824043 -1.9824043 -1.9797304 -1.9797304 -1.9789373 -1.9789373 -1.9788746 -1.9788746 -1.9768758 -1.9768758 -1.9754794 -1.9754794 -1.9744302 -1.9744302 -1.9728905 -1.9728905 -0.1688368 -0.1688368 -0.0066006 -0.0066006 0.1984719 0.1984719 0.3273699 0.3273699 0.4242938 0.4242938 0.4357045 0.4357045 0.4844233 0.4844233 0.5471928 0.5471928 0.5911877 0.5911877 0.6664382 0.6664382 0.7427897 0.7427897 0.8134266 0.8134266 0.9067198 0.9067198 1.0473989 1.0473989 1.2187911 1.2187911 1.3158561 1.3158561 1.4508551 1.4508551 1.5580463 1.5580463 1.6075791 1.6075791 1.7742951 1.7742951 1.8573119 1.8573119 1.9161753 1.9161753 1.9985750 1.9985750 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3974.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18468 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851526 -1.9851526 -1.9848196 -1.9848196 -1.9824043 -1.9824043 -1.9797304 -1.9797304 -1.9789376 -1.9789376 -1.9788747 -1.9788747 -1.9768757 -1.9768757 -1.9754790 -1.9754790 -1.9744299 -1.9744299 -1.9728911 -1.9728911 -0.1687869 -0.1687869 -0.0066929 -0.0066929 0.1983666 0.1983666 0.3275463 0.3275463 0.4241714 0.4241714 0.4357143 0.4357143 0.4847034 0.4847034 0.5471302 0.5471302 0.5911052 0.5911052 0.6664405 0.6664405 0.7425938 0.7425938 0.8134988 0.8134988 0.9070361 0.9070361 1.0478439 1.0478439 1.2180520 1.2180520 1.3151877 1.3151877 1.4503455 1.4503455 1.5583468 1.5583468 1.6081764 1.6081764 1.7743303 1.7743303 1.8576343 1.8576343 1.9158488 1.9158488 1.9992288 1.9992288 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18581 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851524 -1.9851524 -1.9848200 -1.9848200 -1.9824044 -1.9824044 -1.9797303 -1.9797303 -1.9789379 -1.9789379 -1.9788747 -1.9788747 -1.9768757 -1.9768757 -1.9754787 -1.9754787 -1.9744296 -1.9744296 -1.9728916 -1.9728916 -0.1687369 -0.1687369 -0.0067856 -0.0067856 0.1982614 0.1982614 0.3277230 0.3277230 0.4240487 0.4240487 0.4357241 0.4357241 0.4849840 0.4849840 0.5470678 0.5470678 0.5910226 0.5910226 0.6664428 0.6664428 0.7423975 0.7423975 0.8135703 0.8135703 0.9073545 0.9073545 1.0482910 1.0482910 1.2173143 1.2173143 1.3145176 1.3145176 1.4498303 1.4498303 1.5586425 1.5586425 1.6087806 1.6087806 1.7743696 1.7743696 1.8579508 1.8579508 1.9155270 1.9155270 1.9998819 1.9998819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18694 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851522 -1.9851522 -1.9848203 -1.9848203 -1.9824044 -1.9824044 -1.9797302 -1.9797302 -1.9789382 -1.9789382 -1.9788748 -1.9788748 -1.9768756 -1.9768756 -1.9754783 -1.9754783 -1.9744293 -1.9744293 -1.9728922 -1.9728922 -0.1686867 -0.1686867 -0.0068786 -0.0068786 0.1981562 0.1981562 0.3279001 0.3279001 0.4239258 0.4239258 0.4357341 0.4357341 0.4852652 0.4852652 0.5470055 0.5470055 0.5909400 0.5909400 0.6664451 0.6664451 0.7422008 0.7422008 0.8136410 0.8136410 0.9076749 0.9076749 1.0487401 1.0487401 1.2165781 1.2165781 1.3138458 1.3138458 1.4493096 1.4493096 1.5589334 1.5589334 1.6093915 1.6093915 1.7744130 1.7744130 1.8582613 1.8582613 1.9152101 1.9152101 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18806 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851603 -1.9851603 -1.9848387 -1.9848387 -1.9824075 -1.9824075 -1.9797386 -1.9797386 -1.9789396 -1.9789396 -1.9788763 -1.9788763 -1.9768810 -1.9768810 -1.9754909 -1.9754909 -1.9744543 -1.9744543 -1.9729214 -1.9729214 -0.1686363 -0.1686363 -0.0069722 -0.0069722 0.1980509 0.1980509 0.3280775 0.3280775 0.4238021 0.4238021 0.4357421 0.4357421 0.4855458 0.4855458 0.5469403 0.5469403 0.5908556 0.5908556 0.6664448 0.6664448 0.7419994 0.7419994 0.8137097 0.8137097 0.9079962 0.9079962 1.0491906 1.0491906 1.2158424 1.2158424 1.3131719 1.3131719 1.4487828 1.4487828 1.5592188 1.5592188 1.6100078 1.6100078 1.7744588 1.7744588 1.8585614 1.8585614 1.9148918 1.9148918 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4082.427 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18919 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851601 -1.9851601 -1.9848391 -1.9848391 -1.9824076 -1.9824076 -1.9797386 -1.9797386 -1.9789399 -1.9789399 -1.9788764 -1.9788764 -1.9768810 -1.9768810 -1.9754906 -1.9754906 -1.9744540 -1.9744540 -1.9729220 -1.9729220 -0.1685856 -0.1685856 -0.0070659 -0.0070659 0.1979458 0.1979458 0.3282552 0.3282552 0.4236788 0.4236788 0.4357522 0.4357522 0.4858279 0.4858279 0.5468784 0.5468784 0.5907728 0.5907728 0.6664470 0.6664470 0.7418020 0.7418020 0.8137790 0.8137790 0.9083207 0.9083207 1.0496440 1.0496440 1.2151091 1.2151091 1.3124967 1.3124967 1.4482514 1.4482514 1.5595000 1.5595000 1.6106319 1.6106319 1.7745106 1.7745106 1.8588590 1.8588590 1.9145853 1.9145853 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19032 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851599 -1.9851599 -1.9848395 -1.9848395 -1.9824076 -1.9824076 -1.9797385 -1.9797385 -1.9789402 -1.9789402 -1.9788764 -1.9788764 -1.9768810 -1.9768810 -1.9754903 -1.9754903 -1.9744538 -1.9744538 -1.9729226 -1.9729226 -0.1685348 -0.1685348 -0.0071599 -0.0071599 0.1978409 0.1978409 0.3284334 0.3284334 0.4235552 0.4235552 0.4357624 0.4357624 0.4861105 0.4861105 0.5468167 0.5468167 0.5906899 0.5906899 0.6664493 0.6664493 0.7416041 0.7416041 0.8138475 0.8138475 0.9086472 0.9086472 1.0500994 1.0500994 1.2143773 1.2143773 1.3118199 1.3118199 1.4477148 1.4477148 1.5597763 1.5597763 1.6112624 1.6112624 1.7745666 1.7745666 1.8591498 1.8591498 1.9142843 1.9142843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19144 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851596 -1.9851596 -1.9848399 -1.9848399 -1.9824077 -1.9824077 -1.9797385 -1.9797385 -1.9789405 -1.9789405 -1.9788764 -1.9788764 -1.9768809 -1.9768809 -1.9754900 -1.9754900 -1.9744535 -1.9744535 -1.9729232 -1.9729232 -0.1684837 -0.1684837 -0.0072542 -0.0072542 0.1977361 0.1977361 0.3286119 0.3286119 0.4234314 0.4234314 0.4357726 0.4357726 0.4863935 0.4863935 0.5467553 0.5467553 0.5906070 0.5906070 0.6664516 0.6664516 0.7414058 0.7414058 0.8139152 0.8139152 0.9089758 0.9089758 1.0505570 1.0505570 1.2136470 1.2136470 1.3111414 1.3111414 1.4471731 1.4471731 1.5600479 1.5600479 1.6118991 1.6118991 1.7746268 1.7746268 1.8594337 1.8594337 1.9139890 1.9139890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19257 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851594 -1.9851594 -1.9848403 -1.9848403 -1.9824077 -1.9824077 -1.9797385 -1.9797385 -1.9789408 -1.9789408 -1.9788765 -1.9788765 -1.9768809 -1.9768809 -1.9754896 -1.9754896 -1.9744533 -1.9744533 -1.9729238 -1.9729238 -0.1684325 -0.1684325 -0.0073489 -0.0073489 0.1976313 0.1976313 0.3287907 0.3287907 0.4233074 0.4233074 0.4357829 0.4357829 0.4866770 0.4866770 0.5466940 0.5466940 0.5905240 0.5905240 0.6664539 0.6664539 0.7412072 0.7412072 0.8139822 0.8139822 0.9093063 0.9093063 1.0510166 1.0510166 1.2129182 1.2129182 1.3104614 1.3104614 1.4466265 1.4466265 1.5603147 1.5603147 1.6125419 1.6125419 1.7746914 1.7746914 1.8597105 1.8597105 1.9136996 1.9136996 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19369 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851592 -1.9851592 -1.9848407 -1.9848407 -1.9824078 -1.9824078 -1.9797384 -1.9797384 -1.9789411 -1.9789411 -1.9788765 -1.9788765 -1.9768808 -1.9768808 -1.9754893 -1.9754893 -1.9744530 -1.9744530 -1.9729244 -1.9729244 -0.1683811 -0.1683811 -0.0074439 -0.0074439 0.1975267 0.1975267 0.3289698 0.3289698 0.4231832 0.4231832 0.4357932 0.4357932 0.4869608 0.4869608 0.5466331 0.5466331 0.5904410 0.5904410 0.6664562 0.6664562 0.7410081 0.7410081 0.8140485 0.8140485 0.9096389 0.9096389 1.0514782 1.0514782 1.2121909 1.2121909 1.3097798 1.3097798 1.4460749 1.4460749 1.5605767 1.5605767 1.6131906 1.6131906 1.7747602 1.7747602 1.8599800 1.8599800 1.9134164 1.9134164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19482 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851589 -1.9851589 -1.9848411 -1.9848411 -1.9824078 -1.9824078 -1.9797384 -1.9797384 -1.9789414 -1.9789414 -1.9788766 -1.9788766 -1.9768808 -1.9768808 -1.9754890 -1.9754890 -1.9744528 -1.9744528 -1.9729250 -1.9729250 -0.1683295 -0.1683295 -0.0075392 -0.0075392 0.1974221 0.1974221 0.3291493 0.3291493 0.4230587 0.4230587 0.4358036 0.4358036 0.4872451 0.4872451 0.5465723 0.5465723 0.5903579 0.5903579 0.6664585 0.6664585 0.7408087 0.7408087 0.8141141 0.8141141 0.9099735 0.9099735 1.0519419 1.0519419 1.2114652 1.2114652 1.3090967 1.3090967 1.4455184 1.4455184 1.5608341 1.5608341 1.6138452 1.6138452 1.7748334 1.7748334 1.8602418 1.8602418 1.9131394 1.9131394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19595 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851587 -1.9851587 -1.9848415 -1.9848415 -1.9824079 -1.9824079 -1.9797383 -1.9797383 -1.9789417 -1.9789417 -1.9788766 -1.9788766 -1.9768808 -1.9768808 -1.9754886 -1.9754886 -1.9744525 -1.9744525 -1.9729255 -1.9729255 -0.1682777 -0.1682777 -0.0076348 -0.0076348 0.1973177 0.1973177 0.3293290 0.3293290 0.4229340 0.4229340 0.4358141 0.4358141 0.4875298 0.4875298 0.5465119 0.5465119 0.5902749 0.5902749 0.6664608 0.6664608 0.7406089 0.7406089 0.8141789 0.8141789 0.9103101 0.9103101 1.0524076 1.0524076 1.2107411 1.2107411 1.3084121 1.3084121 1.4449573 1.4449573 1.5610867 1.5610867 1.6145054 1.6145054 1.7749109 1.7749109 1.8604959 1.8604959 1.9128689 1.9128689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19707 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851585 -1.9851585 -1.9848419 -1.9848419 -1.9824079 -1.9824079 -1.9797383 -1.9797383 -1.9789420 -1.9789420 -1.9788767 -1.9788767 -1.9768807 -1.9768807 -1.9754883 -1.9754883 -1.9744523 -1.9744523 -1.9729261 -1.9729261 -0.1682257 -0.1682257 -0.0077307 -0.0077307 0.1972133 0.1972133 0.3295091 0.3295091 0.4228091 0.4228091 0.4358246 0.4358246 0.4878149 0.4878149 0.5464517 0.5464517 0.5901918 0.5901918 0.6664630 0.6664630 0.7404087 0.7404087 0.8142429 0.8142429 0.9106486 0.9106486 1.0528754 1.0528754 1.2100185 1.2100185 1.3077260 1.3077260 1.4443914 1.4443914 1.5613347 1.5613347 1.6151711 1.6151711 1.7749928 1.7749928 1.8607420 1.8607420 1.9126051 1.9126051 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19820 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851582 -1.9851582 -1.9848423 -1.9848423 -1.9824080 -1.9824080 -1.9797383 -1.9797383 -1.9789423 -1.9789423 -1.9788767 -1.9788767 -1.9768807 -1.9768807 -1.9754880 -1.9754880 -1.9744520 -1.9744520 -1.9729267 -1.9729267 -0.1681735 -0.1681735 -0.0078269 -0.0078269 0.1971091 0.1971091 0.3296895 0.3296895 0.4226840 0.4226840 0.4358351 0.4358351 0.4881003 0.4881003 0.5463917 0.5463917 0.5901087 0.5901087 0.6664653 0.6664653 0.7402081 0.7402081 0.8143063 0.8143063 0.9109891 0.9109891 1.0533451 1.0533451 1.2092976 1.2092976 1.3070384 1.3070384 1.4438210 1.4438210 1.5615782 1.5615782 1.6158421 1.6158421 1.7750791 1.7750791 1.8609799 1.8609799 1.9123483 1.9123483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19932 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851580 -1.9851580 -1.9848427 -1.9848427 -1.9824080 -1.9824080 -1.9797382 -1.9797382 -1.9789426 -1.9789426 -1.9788768 -1.9788768 -1.9768807 -1.9768807 -1.9754876 -1.9754876 -1.9744518 -1.9744518 -1.9729273 -1.9729273 -0.1681212 -0.1681212 -0.0079234 -0.0079234 0.1970051 0.1970051 0.3298702 0.3298702 0.4225587 0.4225587 0.4358457 0.4358457 0.4883861 0.4883861 0.5463321 0.5463321 0.5900255 0.5900255 0.6664676 0.6664676 0.7400072 0.7400072 0.8143689 0.8143689 0.9113316 0.9113316 1.0538169 1.0538169 1.2085783 1.2085783 1.3063494 1.3063494 1.4432461 1.4432461 1.5618171 1.5618171 1.6165183 1.6165183 1.7751699 1.7751699 1.8612093 1.8612093 1.9120985 1.9120985 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20045 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851577 -1.9851577 -1.9848431 -1.9848431 -1.9824080 -1.9824080 -1.9797382 -1.9797382 -1.9789429 -1.9789429 -1.9788768 -1.9788768 -1.9768806 -1.9768806 -1.9754873 -1.9754873 -1.9744515 -1.9744515 -1.9729279 -1.9729279 -0.1680686 -0.1680686 -0.0080202 -0.0080202 0.1969011 0.1969011 0.3300512 0.3300512 0.4224331 0.4224331 0.4358564 0.4358564 0.4886722 0.4886722 0.5462728 0.5462728 0.5899424 0.5899424 0.6664698 0.6664698 0.7398058 0.7398058 0.8144308 0.8144308 0.9116761 0.9116761 1.0542907 1.0542907 1.2078606 1.2078606 1.3056590 1.3056590 1.4426668 1.4426668 1.5620515 1.5620515 1.6171996 1.6171996 1.7752651 1.7752651 1.8614302 1.8614302 1.9118560 1.9118560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20158 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851575 -1.9851575 -1.9848435 -1.9848435 -1.9824081 -1.9824081 -1.9797381 -1.9797381 -1.9789432 -1.9789432 -1.9788769 -1.9788769 -1.9768806 -1.9768806 -1.9754869 -1.9754869 -1.9744512 -1.9744512 -1.9729285 -1.9729285 -0.1680159 -0.1680159 -0.0081172 -0.0081172 0.1967973 0.1967973 0.3302324 0.3302324 0.4223073 0.4223073 0.4358671 0.4358671 0.4889586 0.4889586 0.5462138 0.5462138 0.5898594 0.5898594 0.6664721 0.6664721 0.7396041 0.7396041 0.8144920 0.8144920 0.9120225 0.9120225 1.0547665 1.0547665 1.2071445 1.2071445 1.3049672 1.3049672 1.4420831 1.4420831 1.5622816 1.5622816 1.6178857 1.6178857 1.7753648 1.7753648 1.8616422 1.8616422 1.9116209 1.9116209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20270 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851573 -1.9851573 -1.9848439 -1.9848439 -1.9824081 -1.9824081 -1.9797381 -1.9797381 -1.9789435 -1.9789435 -1.9788769 -1.9788769 -1.9768805 -1.9768805 -1.9754866 -1.9754866 -1.9744510 -1.9744510 -1.9729291 -1.9729291 -0.1679630 -0.1679630 -0.0082146 -0.0082146 0.1966937 0.1966937 0.3304140 0.3304140 0.4221813 0.4221813 0.4358779 0.4358779 0.4892453 0.4892453 0.5461551 0.5461551 0.5897763 0.5897763 0.6664743 0.6664743 0.7394020 0.7394020 0.8145524 0.8145524 0.9123709 0.9123709 1.0552443 1.0552443 1.2064301 1.2064301 1.3042740 1.3042740 1.4414952 1.4414952 1.5625072 1.5625072 1.6185765 1.6185765 1.7754690 1.7754690 1.8618452 1.8618452 1.9113935 1.9113935 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20383 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851570 -1.9851570 -1.9848443 -1.9848443 -1.9824082 -1.9824082 -1.9797381 -1.9797381 -1.9789438 -1.9789438 -1.9788769 -1.9788769 -1.9768805 -1.9768805 -1.9754863 -1.9754863 -1.9744507 -1.9744507 -1.9729297 -1.9729297 -0.1679100 -0.1679100 -0.0083122 -0.0083122 0.1965902 0.1965902 0.3305958 0.3305958 0.4220550 0.4220550 0.4358887 0.4358887 0.4895323 0.4895323 0.5460968 0.5460968 0.5896933 0.5896933 0.6664766 0.6664766 0.7391995 0.7391995 0.8146121 0.8146121 0.9127211 0.9127211 1.0557241 1.0557241 1.2057174 1.2057174 1.3035796 1.3035796 1.4409030 1.4409030 1.5627285 1.5627285 1.6192718 1.6192718 1.7755778 1.7755778 1.8620390 1.8620390 1.9111739 1.9111739 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20495 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851568 -1.9851568 -1.9848447 -1.9848447 -1.9824082 -1.9824082 -1.9797380 -1.9797380 -1.9789441 -1.9789441 -1.9788770 -1.9788770 -1.9768804 -1.9768804 -1.9754859 -1.9754859 -1.9744505 -1.9744505 -1.9729303 -1.9729303 -0.1678568 -0.1678568 -0.0084102 -0.0084102 0.1964868 0.1964868 0.3307779 0.3307779 0.4219286 0.4219286 0.4358995 0.4358995 0.4898196 0.4898196 0.5460388 0.5460388 0.5896103 0.5896103 0.6664788 0.6664788 0.7389966 0.7389966 0.8146712 0.8146712 0.9130733 0.9130733 1.0562058 1.0562058 1.2050064 1.2050064 1.3028838 1.3028838 1.4403068 1.4403068 1.5629456 1.5629456 1.6199715 1.6199715 1.7756911 1.7756911 1.8622234 1.8622234 1.9109623 1.9109623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20608 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851565 -1.9851565 -1.9848451 -1.9848451 -1.9824082 -1.9824082 -1.9797380 -1.9797380 -1.9789444 -1.9789444 -1.9788770 -1.9788770 -1.9768804 -1.9768804 -1.9754856 -1.9754856 -1.9744502 -1.9744502 -1.9729309 -1.9729309 -0.1678034 -0.1678034 -0.0085083 -0.0085083 0.1963836 0.1963836 0.3309603 0.3309603 0.4218019 0.4218019 0.4359104 0.4359104 0.4901071 0.4901071 0.5459812 0.5459812 0.5895274 0.5895274 0.6664810 0.6664810 0.7387933 0.7387933 0.8147295 0.8147295 0.9134275 0.9134275 1.0566895 1.0566895 1.2042971 1.2042971 1.3021867 1.3021867 1.4397065 1.4397065 1.5631586 1.5631586 1.6206754 1.6206754 1.7758090 1.7758090 1.8623982 1.8623982 1.9107588 1.9107588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20721 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851563 -1.9851563 -1.9848455 -1.9848455 -1.9824083 -1.9824083 -1.9797379 -1.9797379 -1.9789447 -1.9789447 -1.9788771 -1.9788771 -1.9768804 -1.9768804 -1.9754852 -1.9754852 -1.9744499 -1.9744499 -1.9729314 -1.9729314 -0.1677498 -0.1677498 -0.0086068 -0.0086068 0.1962806 0.1962806 0.3311429 0.3311429 0.4216750 0.4216750 0.4359213 0.4359213 0.4903948 0.4903948 0.5459240 0.5459240 0.5894445 0.5894445 0.6664832 0.6664832 0.7385897 0.7385897 0.8147870 0.8147870 0.9137835 0.9137835 1.0571752 1.0571752 1.2035895 1.2035895 1.3014884 1.3014884 1.4391022 1.4391022 1.5633674 1.5633674 1.6213834 1.6213834 1.7759314 1.7759314 1.8625633 1.8625633 1.9105637 1.9105637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20833 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851560 -1.9851560 -1.9848459 -1.9848459 -1.9824083 -1.9824083 -1.9797379 -1.9797379 -1.9789450 -1.9789450 -1.9788771 -1.9788771 -1.9768803 -1.9768803 -1.9754849 -1.9754849 -1.9744496 -1.9744496 -1.9729320 -1.9729320 -0.1676961 -0.1676961 -0.0087055 -0.0087055 0.1961777 0.1961777 0.3313258 0.3313258 0.4215478 0.4215478 0.4359322 0.4359322 0.4906828 0.4906828 0.5458671 0.5458671 0.5893617 0.5893617 0.6664854 0.6664854 0.7383856 0.7383856 0.8148439 0.8148439 0.9141414 0.9141414 1.0576628 1.0576628 1.2028836 1.2028836 1.3007888 1.3007888 1.4384939 1.4384939 1.5635721 1.5635721 1.6220953 1.6220953 1.7760585 1.7760585 1.8627184 1.8627184 1.9103769 1.9103769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20946 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851558 -1.9851558 -1.9848464 -1.9848464 -1.9824084 -1.9824084 -1.9797378 -1.9797378 -1.9789453 -1.9789453 -1.9788772 -1.9788772 -1.9768803 -1.9768803 -1.9754845 -1.9754845 -1.9744494 -1.9744494 -1.9729326 -1.9729326 -0.1676422 -0.1676422 -0.0088045 -0.0088045 0.1960750 0.1960750 0.3315089 0.3315089 0.4214205 0.4214205 0.4359432 0.4359432 0.4909709 0.4909709 0.5458107 0.5458107 0.5892790 0.5892790 0.6664876 0.6664876 0.7381812 0.7381812 0.8149001 0.8149001 0.9145013 0.9145013 1.0581524 1.0581524 1.2021795 1.2021795 1.3000881 1.3000881 1.4378819 1.4378819 1.5637729 1.5637729 1.6228109 1.6228109 1.7761903 1.7761903 1.8628636 1.8628636 1.9101988 1.9101988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21059 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851555 -1.9851555 -1.9848468 -1.9848468 -1.9824084 -1.9824084 -1.9797378 -1.9797378 -1.9789456 -1.9789456 -1.9788772 -1.9788772 -1.9768802 -1.9768802 -1.9754842 -1.9754842 -1.9744491 -1.9744491 -1.9729332 -1.9729332 -0.1675881 -0.1675881 -0.0089037 -0.0089037 0.1959725 0.1959725 0.3316923 0.3316923 0.4212929 0.4212929 0.4359542 0.4359542 0.4912593 0.4912593 0.5457546 0.5457546 0.5891964 0.5891964 0.6664898 0.6664898 0.7379765 0.7379765 0.8149556 0.8149556 0.9148630 0.9148630 1.0586439 1.0586439 1.2014772 1.2014772 1.2993861 1.2993861 1.4372660 1.4372660 1.5639697 1.5639697 1.6235301 1.6235301 1.7763267 1.7763267 1.8629985 1.8629985 1.9100294 1.9100294 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21171 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851553 -1.9851553 -1.9848472 -1.9848472 -1.9824084 -1.9824084 -1.9797377 -1.9797377 -1.9789459 -1.9789459 -1.9788772 -1.9788772 -1.9768802 -1.9768802 -1.9754838 -1.9754838 -1.9744488 -1.9744488 -1.9729338 -1.9729338 -0.1675339 -0.1675339 -0.0090032 -0.0090032 0.1958702 0.1958702 0.3318759 0.3318759 0.4211651 0.4211651 0.4359653 0.4359653 0.4915478 0.4915478 0.5456990 0.5456990 0.5891138 0.5891138 0.6664920 0.6664920 0.7377713 0.7377713 0.8150104 0.8150104 0.9152265 0.9152265 1.0591373 1.0591373 1.2007766 1.2007766 1.2986830 1.2986830 1.4366464 1.4366464 1.5641627 1.5641627 1.6242527 1.6242527 1.7764679 1.7764679 1.8631230 1.8631230 1.9098687 1.9098687 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21284 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851550 -1.9851550 -1.9848476 -1.9848476 -1.9824085 -1.9824085 -1.9797377 -1.9797377 -1.9789462 -1.9789462 -1.9788773 -1.9788773 -1.9768801 -1.9768801 -1.9754835 -1.9754835 -1.9744486 -1.9744486 -1.9729344 -1.9729344 -0.1674796 -0.1674796 -0.0091029 -0.0091029 0.1957681 0.1957681 0.3320598 0.3320598 0.4210371 0.4210371 0.4359763 0.4359763 0.4918364 0.4918364 0.5456439 0.5456439 0.5890314 0.5890314 0.6664942 0.6664942 0.7375658 0.7375658 0.8150644 0.8150644 0.9155919 0.9155919 1.0596326 1.0596326 1.2000779 1.2000779 1.2979787 1.2979787 1.4360232 1.4360232 1.5643520 1.5643520 1.6249786 1.6249786 1.7766137 1.7766137 1.8632372 1.8632372 1.9097170 1.9097170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21396 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851548 -1.9851548 -1.9848480 -1.9848480 -1.9824085 -1.9824085 -1.9797376 -1.9797376 -1.9789465 -1.9789465 -1.9788773 -1.9788773 -1.9768801 -1.9768801 -1.9754831 -1.9754831 -1.9744483 -1.9744483 -1.9729350 -1.9729350 -0.1674250 -0.1674250 -0.0092028 -0.0092028 0.1956661 0.1956661 0.3322439 0.3322439 0.4209088 0.4209088 0.4359874 0.4359874 0.4921251 0.4921251 0.5455891 0.5455891 0.5889491 0.5889491 0.6664963 0.6664963 0.7373599 0.7373599 0.8151178 0.8151178 0.9159592 0.9159592 1.0601299 1.0601299 1.1993809 1.1993809 1.2972734 1.2972734 1.4353963 1.4353963 1.5645375 1.5645375 1.6257075 1.6257075 1.7767643 1.7767643 1.8633407 1.8633407 1.9095744 1.9095744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4082.427 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21509 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851545 -1.9851545 -1.9848484 -1.9848484 -1.9824086 -1.9824086 -1.9797376 -1.9797376 -1.9789468 -1.9789468 -1.9788774 -1.9788774 -1.9768800 -1.9768800 -1.9754828 -1.9754828 -1.9744480 -1.9744480 -1.9729356 -1.9729356 -0.1673704 -0.1673704 -0.0093030 -0.0093030 0.1955644 0.1955644 0.3324282 0.3324282 0.4207803 0.4207803 0.4359986 0.4359986 0.4924140 0.4924140 0.5455349 0.5455349 0.5888669 0.5888669 0.6664984 0.6664984 0.7371536 0.7371536 0.8151706 0.8151706 0.9163283 0.9163283 1.0606290 1.0606290 1.1986858 1.1986858 1.2965669 1.2965669 1.4347659 1.4347659 1.5647194 1.5647194 1.6264394 1.6264394 1.7769196 1.7769196 1.8634336 1.8634336 1.9094408 1.9094408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21622 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851542 -1.9851542 -1.9848488 -1.9848488 -1.9824086 -1.9824086 -1.9797375 -1.9797375 -1.9789471 -1.9789471 -1.9788774 -1.9788774 -1.9768800 -1.9768800 -1.9754824 -1.9754824 -1.9744477 -1.9744477 -1.9729362 -1.9729362 -0.1673156 -0.1673156 -0.0094034 -0.0094034 0.1954629 0.1954629 0.3326128 0.3326128 0.4206516 0.4206516 0.4360097 0.4360097 0.4927029 0.4927029 0.5454811 0.5454811 0.5887849 0.5887849 0.6665005 0.6665005 0.7369469 0.7369469 0.8152226 0.8152226 0.9166993 0.9166993 1.0611300 1.0611300 1.1979925 1.1979925 1.2958594 1.2958594 1.4341320 1.4341320 1.5648977 1.5648977 1.6271741 1.6271741 1.7770797 1.7770797 1.8635158 1.8635158 1.9093164 1.9093164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21734 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851540 -1.9851540 -1.9848492 -1.9848492 -1.9824086 -1.9824086 -1.9797375 -1.9797375 -1.9789474 -1.9789474 -1.9788775 -1.9788775 -1.9768799 -1.9768799 -1.9754820 -1.9754820 -1.9744474 -1.9744474 -1.9729368 -1.9729368 -0.1672606 -0.1672606 -0.0095041 -0.0095041 0.1953615 0.1953615 0.3327975 0.3327975 0.4205227 0.4205227 0.4360209 0.4360209 0.4929919 0.4929919 0.5454279 0.5454279 0.5887030 0.5887030 0.6665026 0.6665026 0.7367398 0.7367398 0.8152739 0.8152739 0.9170720 0.9170720 1.0616329 1.0616329 1.1973010 1.1973010 1.2951508 1.2951508 1.4334947 1.4334947 1.5650725 1.5650725 1.6279115 1.6279115 1.7772446 1.7772446 1.8635872 1.8635872 1.9092012 1.9092012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21847 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851537 -1.9851537 -1.9848496 -1.9848496 -1.9824087 -1.9824087 -1.9797374 -1.9797374 -1.9789477 -1.9789477 -1.9788775 -1.9788775 -1.9768799 -1.9768799 -1.9754817 -1.9754817 -1.9744472 -1.9744472 -1.9729374 -1.9729374 -0.1672055 -0.1672055 -0.0096049 -0.0096049 0.1952604 0.1952604 0.3329825 0.3329825 0.4203935 0.4203935 0.4360321 0.4360321 0.4932809 0.4932809 0.5453751 0.5453751 0.5886212 0.5886212 0.6665047 0.6665047 0.7365324 0.7365324 0.8153246 0.8153246 0.9174466 0.9174466 1.0621377 1.0621377 1.1966114 1.1966114 1.2944412 1.2944412 1.4328540 1.4328540 1.5652438 1.5652438 1.6286513 1.6286513 1.7774143 1.7774143 1.8636477 1.8636477 1.9090953 1.9090953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21959 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851534 -1.9851534 -1.9848501 -1.9848501 -1.9824087 -1.9824087 -1.9797374 -1.9797374 -1.9789480 -1.9789480 -1.9788775 -1.9788775 -1.9768798 -1.9768798 -1.9754813 -1.9754813 -1.9744469 -1.9744469 -1.9729379 -1.9729379 -0.1671502 -0.1671502 -0.0097060 -0.0097060 0.1951595 0.1951595 0.3331677 0.3331677 0.4202641 0.4202641 0.4360433 0.4360433 0.4935700 0.4935700 0.5453229 0.5453229 0.5885396 0.5885396 0.6665068 0.6665068 0.7363246 0.7363246 0.8153746 0.8153746 0.9178230 0.9178230 1.0626444 1.0626444 1.1959237 1.1959237 1.2937306 1.2937306 1.4322100 1.4322100 1.5654118 1.5654118 1.6293935 1.6293935 1.7775889 1.7775889 1.8636974 1.8636974 1.9089986 1.9089986 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22072 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851532 -1.9851532 -1.9848505 -1.9848505 -1.9824087 -1.9824087 -1.9797373 -1.9797373 -1.9789483 -1.9789483 -1.9788776 -1.9788776 -1.9768798 -1.9768798 -1.9754810 -1.9754810 -1.9744466 -1.9744466 -1.9729385 -1.9729385 -0.1670948 -0.1670948 -0.0098073 -0.0098073 0.1950588 0.1950588 0.3333531 0.3333531 0.4201345 0.4201345 0.4360546 0.4360546 0.4938590 0.4938590 0.5452712 0.5452712 0.5884582 0.5884582 0.6665088 0.6665088 0.7361165 0.7361165 0.8154239 0.8154239 0.9182011 0.9182011 1.0631529 1.0631529 1.1952379 1.1952379 1.2930190 1.2930190 1.4315627 1.4315627 1.5655765 1.5655765 1.6301378 1.6301378 1.7777683 1.7777683 1.8637361 1.8637361 1.9089112 1.9089112 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22185 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851529 -1.9851529 -1.9848509 -1.9848509 -1.9824088 -1.9824088 -1.9797373 -1.9797373 -1.9789486 -1.9789486 -1.9788776 -1.9788776 -1.9768797 -1.9768797 -1.9754806 -1.9754806 -1.9744463 -1.9744463 -1.9729391 -1.9729391 -0.1670393 -0.1670393 -0.0099088 -0.0099088 0.1949583 0.1949583 0.3335387 0.3335387 0.4200046 0.4200046 0.4360658 0.4360658 0.4941481 0.4941481 0.5452200 0.5452200 0.5883770 0.5883770 0.6665109 0.6665109 0.7359079 0.7359079 0.8154726 0.8154726 0.9185811 0.9185811 1.0636633 1.0636633 1.1945540 1.1945540 1.2923064 1.2923064 1.4309121 1.4309121 1.5657379 1.5657379 1.6308842 1.6308842 1.7779526 1.7779526 1.8637639 1.8637639 1.9088331 1.9088331 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22297 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851526 -1.9851526 -1.9848513 -1.9848513 -1.9824088 -1.9824088 -1.9797372 -1.9797372 -1.9789489 -1.9789489 -1.9788777 -1.9788777 -1.9768797 -1.9768797 -1.9754803 -1.9754803 -1.9744460 -1.9744460 -1.9729397 -1.9729397 -0.1669836 -0.1669836 -0.0100105 -0.0100105 0.1948581 0.1948581 0.3337246 0.3337246 0.4198745 0.4198745 0.4360771 0.4360771 0.4944370 0.4944370 0.5451694 0.5451694 0.5882960 0.5882960 0.6665129 0.6665129 0.7356990 0.7356990 0.8155206 0.8155206 0.9189628 0.9189628 1.0641755 1.0641755 1.1938720 1.1938720 1.2915929 1.2915929 1.4302585 1.4302585 1.5658962 1.5658962 1.6316325 1.6316325 1.7781418 1.7781418 1.8637809 1.8637809 1.9087643 1.9087643 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22410 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851524 -1.9851524 -1.9848517 -1.9848517 -1.9824088 -1.9824088 -1.9797372 -1.9797372 -1.9789492 -1.9789492 -1.9788777 -1.9788777 -1.9768796 -1.9768796 -1.9754799 -1.9754799 -1.9744457 -1.9744457 -1.9729403 -1.9729403 -0.1669278 -0.1669278 -0.0101124 -0.0101124 0.1947581 0.1947581 0.3339106 0.3339106 0.4197442 0.4197442 0.4360884 0.4360884 0.4947260 0.4947260 0.5451194 0.5451194 0.5882151 0.5882151 0.6665149 0.6665149 0.7354897 0.7354897 0.8155679 0.8155679 0.9193462 0.9193462 1.0646895 1.0646895 1.1931919 1.1931919 1.2908786 1.2908786 1.4296017 1.4296017 1.5660513 1.5660513 1.6323826 1.6323826 1.7783358 1.7783358 1.8637870 1.8637870 1.9087047 1.9087047 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22523 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851521 -1.9851521 -1.9848521 -1.9848521 -1.9824089 -1.9824089 -1.9797371 -1.9797371 -1.9789494 -1.9789494 -1.9788777 -1.9788777 -1.9768795 -1.9768795 -1.9754795 -1.9754795 -1.9744454 -1.9744454 -1.9729409 -1.9729409 -0.1668719 -0.1668719 -0.0102145 -0.0102145 0.1946584 0.1946584 0.3340968 0.3340968 0.4196137 0.4196137 0.4360997 0.4360997 0.4950148 0.4950148 0.5450700 0.5450700 0.5881345 0.5881345 0.6665169 0.6665169 0.7352801 0.7352801 0.8156146 0.8156146 0.9197314 0.9197314 1.0652054 1.0652054 1.1925138 1.1925138 1.2901633 1.2901633 1.4289418 1.4289418 1.5662034 1.5662034 1.6331343 1.6331343 1.7785348 1.7785348 1.8637823 1.8637823 1.9086542 1.9086542 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22635 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851518 -1.9851518 -1.9848525 -1.9848525 -1.9824089 -1.9824089 -1.9797371 -1.9797371 -1.9789497 -1.9789497 -1.9788778 -1.9788778 -1.9768795 -1.9768795 -1.9754792 -1.9754792 -1.9744451 -1.9744451 -1.9729415 -1.9729415 -0.1668158 -0.1668158 -0.0103168 -0.0103168 0.1945588 0.1945588 0.3342831 0.3342831 0.4194829 0.4194829 0.4361110 0.4361110 0.4953035 0.4953035 0.5450212 0.5450212 0.5880541 0.5880541 0.6665188 0.6665188 0.7350700 0.7350700 0.8156607 0.8156607 0.9201184 0.9201184 1.0657231 1.0657231 1.1918376 1.1918376 1.2894471 1.2894471 1.4282789 1.4282789 1.5663525 1.5663525 1.6338874 1.6338874 1.7787388 1.7787388 1.8637668 1.8637668 1.9086129 1.9086129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22748 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851516 -1.9851516 -1.9848529 -1.9848529 -1.9824089 -1.9824089 -1.9797370 -1.9797370 -1.9789500 -1.9789500 -1.9788778 -1.9788778 -1.9768794 -1.9768794 -1.9754788 -1.9754788 -1.9744448 -1.9744448 -1.9729421 -1.9729421 -0.1667597 -0.1667597 -0.0104193 -0.0104193 0.1944596 0.1944596 0.3344697 0.3344697 0.4193519 0.4193519 0.4361224 0.4361224 0.4955920 0.4955920 0.5449730 0.5449730 0.5879740 0.5879740 0.6665207 0.6665207 0.7348596 0.7348596 0.8157061 0.8157061 0.9205070 0.9205070 1.0662426 1.0662426 1.1911634 1.1911634 1.2887301 1.2887301 1.4276130 1.4276130 1.5664987 1.5664987 1.6346419 1.6346419 1.7789477 1.7789477 1.8637406 1.8637406 1.9085806 1.9085806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22860 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851513 -1.9851513 -1.9848534 -1.9848534 -1.9824090 -1.9824090 -1.9797369 -1.9797369 -1.9789503 -1.9789503 -1.9788779 -1.9788779 -1.9768794 -1.9768794 -1.9754784 -1.9754784 -1.9744446 -1.9744446 -1.9729427 -1.9729427 -0.1667033 -0.1667033 -0.0105219 -0.0105219 0.1943605 0.1943605 0.3346564 0.3346564 0.4192207 0.4192207 0.4361337 0.4361337 0.4958804 0.4958804 0.5449254 0.5449254 0.5878941 0.5878941 0.6665226 0.6665226 0.7346489 0.7346489 0.8157509 0.8157509 0.9208974 0.9208974 1.0667639 1.0667639 1.1904911 1.1904911 1.2880123 1.2880123 1.4269442 1.4269442 1.5666420 1.5666420 1.6353976 1.6353976 1.7791615 1.7791615 1.8637039 1.8637039 1.9085571 1.9085571 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22973 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851510 -1.9851510 -1.9848538 -1.9848538 -1.9824090 -1.9824090 -1.9797369 -1.9797369 -1.9789506 -1.9789506 -1.9788779 -1.9788779 -1.9768793 -1.9768793 -1.9754781 -1.9754781 -1.9744443 -1.9744443 -1.9729433 -1.9729433 -0.1666469 -0.1666469 -0.0106247 -0.0106247 0.1942618 0.1942618 0.3348434 0.3348434 0.4190892 0.4190892 0.4361451 0.4361451 0.4961687 0.4961687 0.5448785 0.5448785 0.5878144 0.5878144 0.6665245 0.6665245 0.7344377 0.7344377 0.8157950 0.8157950 0.9212895 0.9212895 1.0672870 1.0672870 1.1898209 1.1898209 1.2872937 1.2872937 1.4262726 1.4262726 1.5667825 1.5667825 1.6361544 1.6361544 1.7793804 1.7793804 1.8636568 1.8636568 1.9085425 1.9085425 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23086 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851507 -1.9851507 -1.9848542 -1.9848542 -1.9824090 -1.9824090 -1.9797368 -1.9797368 -1.9789509 -1.9789509 -1.9788779 -1.9788779 -1.9768793 -1.9768793 -1.9754777 -1.9754777 -1.9744440 -1.9744440 -1.9729438 -1.9729438 -0.1665904 -0.1665904 -0.0107277 -0.0107277 0.1941633 0.1941633 0.3350304 0.3350304 0.4189576 0.4189576 0.4361565 0.4361565 0.4964567 0.4964567 0.5448323 0.5448323 0.5877350 0.5877350 0.6665264 0.6665264 0.7342262 0.7342262 0.8158385 0.8158385 0.9216832 0.9216832 1.0678119 1.0678119 1.1891527 1.1891527 1.2865743 1.2865743 1.4255981 1.4255981 1.5669203 1.5669203 1.6369121 1.6369121 1.7796042 1.7796042 1.8635992 1.8635992 1.9085366 1.9085366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23198 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851504 -1.9851504 -1.9848546 -1.9848546 -1.9824091 -1.9824091 -1.9797368 -1.9797368 -1.9789512 -1.9789512 -1.9788780 -1.9788780 -1.9768792 -1.9768792 -1.9754773 -1.9754773 -1.9744437 -1.9744437 -1.9729444 -1.9729444 -0.1665337 -0.1665337 -0.0108309 -0.0108309 0.1940650 0.1940650 0.3352177 0.3352177 0.4188256 0.4188256 0.4361679 0.4361679 0.4967444 0.4967444 0.5447868 0.5447868 0.5876559 0.5876559 0.6665282 0.6665282 0.7340143 0.7340143 0.8158814 0.8158814 0.9220787 0.9220787 1.0683385 1.0683385 1.1884865 1.1884865 1.2858541 1.2858541 1.4249208 1.4249208 1.5670554 1.5670554 1.6376706 1.6376706 1.7798330 1.7798330 1.8635315 1.8635315 1.9085392 1.9085392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23311 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851502 -1.9851502 -1.9848550 -1.9848550 -1.9824091 -1.9824091 -1.9797367 -1.9797367 -1.9789515 -1.9789515 -1.9788780 -1.9788780 -1.9768791 -1.9768791 -1.9754770 -1.9754770 -1.9744434 -1.9744434 -1.9729450 -1.9729450 -0.1664769 -0.1664769 -0.0109342 -0.0109342 0.1939670 0.1939670 0.3354051 0.3354051 0.4186935 0.4186935 0.4361792 0.4361792 0.4970319 0.4970319 0.5447419 0.5447419 0.5875771 0.5875771 0.6665300 0.6665300 0.7338021 0.7338021 0.8159236 0.8159236 0.9224758 0.9224758 1.0688670 1.0688670 1.1878223 1.1878223 1.2851332 1.2851332 1.4242407 1.4242407 1.5671878 1.5671878 1.6384299 1.6384299 1.7800669 1.7800669 1.8634538 1.8634538 1.9085502 1.9085502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23423 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851499 -1.9851499 -1.9848554 -1.9848554 -1.9824091 -1.9824091 -1.9797367 -1.9797367 -1.9789517 -1.9789517 -1.9788780 -1.9788780 -1.9768791 -1.9768791 -1.9754766 -1.9754766 -1.9744431 -1.9744431 -1.9729456 -1.9729456 -0.1664200 -0.1664200 -0.0110376 -0.0110376 0.1938693 0.1938693 0.3355927 0.3355927 0.4185611 0.4185611 0.4361906 0.4361906 0.4973191 0.4973191 0.5446978 0.5446978 0.5874986 0.5874986 0.6665318 0.6665318 0.7335895 0.7335895 0.8159653 0.8159653 0.9228746 0.9228746 1.0693971 1.0693971 1.1871602 1.1871602 1.2844116 1.2844116 1.4235579 1.4235579 1.5673176 1.5673176 1.6391896 1.6391896 1.7803057 1.7803057 1.8633661 1.8633661 1.9085695 1.9085695 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23536 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851496 -1.9851496 -1.9848558 -1.9848558 -1.9824092 -1.9824092 -1.9797366 -1.9797366 -1.9789520 -1.9789520 -1.9788781 -1.9788781 -1.9768790 -1.9768790 -1.9754762 -1.9754762 -1.9744428 -1.9744428 -1.9729462 -1.9729462 -0.1663630 -0.1663630 -0.0111413 -0.0111413 0.1937718 0.1937718 0.3357804 0.3357804 0.4184285 0.4184285 0.4362021 0.4362021 0.4976061 0.4976061 0.5446544 0.5446544 0.5874204 0.5874204 0.6665335 0.6665335 0.7333765 0.7333765 0.8160063 0.8160063 0.9232750 0.9232750 1.0699291 1.0699291 1.1865001 1.1865001 1.2836893 1.2836893 1.4228725 1.4228725 1.5674450 1.5674450 1.6399498 1.6399498 1.7805496 1.7805496 1.8632688 1.8632688 1.9085968 1.9085968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23649 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851493 -1.9851493 -1.9848563 -1.9848563 -1.9824092 -1.9824092 -1.9797365 -1.9797365 -1.9789523 -1.9789523 -1.9788781 -1.9788781 -1.9768790 -1.9768790 -1.9754759 -1.9754759 -1.9744425 -1.9744425 -1.9729468 -1.9729468 -0.1663059 -0.1663059 -0.0112450 -0.0112450 0.1936747 0.1936747 0.3359683 0.3359683 0.4182956 0.4182956 0.4362135 0.4362135 0.4978926 0.4978926 0.5446118 0.5446118 0.5873425 0.5873425 0.6665352 0.6665352 0.7331632 0.7331632 0.8160467 0.8160467 0.9236770 0.9236770 1.0704628 1.0704628 1.1858421 1.1858421 1.2829663 1.2829663 1.4221845 1.4221845 1.5675698 1.5675698 1.6407104 1.6407104 1.7807985 1.7807985 1.8631619 1.8631619 1.9086320 1.9086320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23761 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851490 -1.9851490 -1.9848567 -1.9848567 -1.9824092 -1.9824092 -1.9797365 -1.9797365 -1.9789526 -1.9789526 -1.9788782 -1.9788782 -1.9768789 -1.9768789 -1.9754755 -1.9754755 -1.9744422 -1.9744422 -1.9729474 -1.9729474 -0.1662487 -0.1662487 -0.0113489 -0.0113489 0.1935778 0.1935778 0.3361563 0.3361563 0.4181625 0.4181625 0.4362249 0.4362249 0.4981788 0.4981788 0.5445700 0.5445700 0.5872649 0.5872649 0.6665369 0.6665369 0.7329495 0.7329495 0.8160865 0.8160865 0.9240806 0.9240806 1.0709982 1.0709982 1.1851862 1.1851862 1.2822426 1.2822426 1.4214938 1.4214938 1.5676922 1.5676922 1.6414711 1.6414711 1.7810525 1.7810525 1.8630457 1.8630457 1.9086748 1.9086748 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23874 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851487 -1.9851487 -1.9848571 -1.9848571 -1.9824092 -1.9824092 -1.9797364 -1.9797364 -1.9789529 -1.9789529 -1.9788782 -1.9788782 -1.9768788 -1.9768788 -1.9754751 -1.9754751 -1.9744419 -1.9744419 -1.9729480 -1.9729480 -0.1661914 -0.1661914 -0.0114530 -0.0114530 0.1934812 0.1934812 0.3363445 0.3363445 0.4180292 0.4180292 0.4362363 0.4362363 0.4984646 0.4984646 0.5445289 0.5445289 0.5871877 0.5871877 0.6665386 0.6665386 0.7327354 0.7327354 0.8161258 0.8161258 0.9244859 0.9244859 1.0715353 1.0715353 1.1845324 1.1845324 1.2815183 1.2815183 1.4208006 1.4208006 1.5678123 1.5678123 1.6422319 1.6422319 1.7813116 1.7813116 1.8629204 1.8629204 1.9087252 1.9087252 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23986 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851485 -1.9851485 -1.9848575 -1.9848575 -1.9824093 -1.9824093 -1.9797364 -1.9797364 -1.9789532 -1.9789532 -1.9788782 -1.9788782 -1.9768788 -1.9768788 -1.9754748 -1.9754748 -1.9744415 -1.9744415 -1.9729485 -1.9729485 -0.1661340 -0.1661340 -0.0115571 -0.0115571 0.1933848 0.1933848 0.3365329 0.3365329 0.4178956 0.4178956 0.4362477 0.4362477 0.4987500 0.4987500 0.5444886 0.5444886 0.5871109 0.5871109 0.6665402 0.6665402 0.7325210 0.7325210 0.8161644 0.8161644 0.9248928 0.9248928 1.0720742 1.0720742 1.1838807 1.1838807 1.2807934 1.2807934 1.4201049 1.4201049 1.5679300 1.5679300 1.6429927 1.6429927 1.7815756 1.7815756 1.8627862 1.8627862 1.9087829 1.9087829 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24099 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851482 -1.9851482 -1.9848579 -1.9848579 -1.9824093 -1.9824093 -1.9797363 -1.9797363 -1.9789534 -1.9789534 -1.9788783 -1.9788783 -1.9768787 -1.9768787 -1.9754744 -1.9754744 -1.9744412 -1.9744412 -1.9729491 -1.9729491 -0.1660765 -0.1660765 -0.0116614 -0.0116614 0.1932888 0.1932888 0.3367213 0.3367213 0.4177618 0.4177618 0.4362591 0.4362591 0.4990349 0.4990349 0.5444492 0.5444492 0.5870344 0.5870344 0.6665418 0.6665418 0.7323062 0.7323062 0.8162024 0.8162024 0.9253012 0.9253012 1.0726148 1.0726148 1.1832311 1.1832311 1.2800680 1.2800680 1.4194068 1.4194068 1.5680455 1.5680455 1.6437533 1.6437533 1.7818448 1.7818448 1.8626433 1.8626433 1.9088477 1.9088477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24212 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851479 -1.9851479 -1.9848583 -1.9848583 -1.9824093 -1.9824093 -1.9797362 -1.9797362 -1.9789537 -1.9789537 -1.9788783 -1.9788783 -1.9768787 -1.9768787 -1.9754740 -1.9754740 -1.9744409 -1.9744409 -1.9729497 -1.9729497 -0.1660189 -0.1660189 -0.0117658 -0.0117658 0.1931930 0.1931930 0.3369099 0.3369099 0.4176278 0.4176278 0.4362706 0.4362706 0.4993194 0.4993194 0.5444106 0.5444106 0.5869582 0.5869582 0.6665434 0.6665434 0.7320910 0.7320910 0.8162399 0.8162399 0.9257112 0.9257112 1.0731570 1.0731570 1.1825837 1.1825837 1.2793419 1.2793419 1.4187061 1.4187061 1.5681587 1.5681587 1.6445137 1.6445137 1.7821190 1.7821190 1.8624920 1.8624920 1.9089193 1.9089193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24324 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851476 -1.9851476 -1.9848587 -1.9848587 -1.9824094 -1.9824094 -1.9797362 -1.9797362 -1.9789540 -1.9789540 -1.9788783 -1.9788783 -1.9768786 -1.9768786 -1.9754737 -1.9754737 -1.9744406 -1.9744406 -1.9729503 -1.9729503 -0.1659612 -0.1659612 -0.0118704 -0.0118704 0.1930976 0.1930976 0.3370986 0.3370986 0.4174935 0.4174935 0.4362820 0.4362820 0.4996033 0.4996033 0.5443728 0.5443728 0.5868825 0.5868825 0.6665449 0.6665449 0.7318755 0.7318755 0.8162768 0.8162768 0.9261228 0.9261228 1.0737010 1.0737010 1.1819384 1.1819384 1.2786153 1.2786153 1.4180031 1.4180031 1.5682697 1.5682697 1.6452737 1.6452737 1.7823982 1.7823982 1.8623324 1.8623324 1.9089976 1.9089976 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24437 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851473 -1.9851473 -1.9848592 -1.9848592 -1.9824094 -1.9824094 -1.9797361 -1.9797361 -1.9789543 -1.9789543 -1.9788784 -1.9788784 -1.9768785 -1.9768785 -1.9754733 -1.9754733 -1.9744403 -1.9744403 -1.9729509 -1.9729509 -0.1659034 -0.1659034 -0.0119750 -0.0119750 0.1930024 0.1930024 0.3372875 0.3372875 0.4173590 0.4173590 0.4362934 0.4362934 0.4998867 0.4998867 0.5443360 0.5443360 0.5868072 0.5868072 0.6665464 0.6665464 0.7316597 0.7316597 0.8163131 0.8163131 0.9265359 0.9265359 1.0742467 1.0742467 1.1812953 1.1812953 1.2778881 1.2778881 1.4172978 1.4172978 1.5683786 1.5683786 1.6460332 1.6460332 1.7826825 1.7826825 1.8621649 1.8621649 1.9090823 1.9090823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24550 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851470 -1.9851470 -1.9848596 -1.9848596 -1.9824094 -1.9824094 -1.9797360 -1.9797360 -1.9789546 -1.9789546 -1.9788784 -1.9788784 -1.9768785 -1.9768785 -1.9754729 -1.9754729 -1.9744400 -1.9744400 -1.9729515 -1.9729515 -0.1658456 -0.1658456 -0.0120798 -0.0120798 0.1929076 0.1929076 0.3374765 0.3374765 0.4172243 0.4172243 0.4363048 0.4363048 0.5001695 0.5001695 0.5443000 0.5443000 0.5867323 0.5867323 0.6665478 0.6665478 0.7314435 0.7314435 0.8163488 0.8163488 0.9269506 0.9269506 1.0747940 1.0747940 1.1806543 1.1806543 1.2771605 1.2771605 1.4165901 1.4165901 1.5684855 1.5684855 1.6467921 1.6467921 1.7829719 1.7829719 1.8619897 1.8619897 1.9091733 1.9091733 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24662 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851467 -1.9851467 -1.9848600 -1.9848600 -1.9824094 -1.9824094 -1.9797360 -1.9797360 -1.9789548 -1.9789548 -1.9788784 -1.9788784 -1.9768784 -1.9768784 -1.9754725 -1.9754725 -1.9744397 -1.9744397 -1.9729520 -1.9729520 -0.1657876 -0.1657876 -0.0121846 -0.0121846 0.1928130 0.1928130 0.3376656 0.3376656 0.4170893 0.4170893 0.4363162 0.4363162 0.5004518 0.5004518 0.5442650 0.5442650 0.5866578 0.5866578 0.6665493 0.6665493 0.7312269 0.7312269 0.8163840 0.8163840 0.9273667 0.9273667 1.0753430 1.0753430 1.1800156 1.1800156 1.2764323 1.2764323 1.4158801 1.4158801 1.5685902 1.5685902 1.6475504 1.6475504 1.7832663 1.7832663 1.8618070 1.8618070 1.9092702 1.9092702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24775 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851464 -1.9851464 -1.9848604 -1.9848604 -1.9824095 -1.9824095 -1.9797359 -1.9797359 -1.9789551 -1.9789551 -1.9788785 -1.9788785 -1.9768783 -1.9768783 -1.9754722 -1.9754722 -1.9744394 -1.9744394 -1.9729526 -1.9729526 -0.1657296 -0.1657296 -0.0122895 -0.0122895 0.1927188 0.1927188 0.3378548 0.3378548 0.4169541 0.4169541 0.4363277 0.4363277 0.5007334 0.5007334 0.5442308 0.5442308 0.5865838 0.5865838 0.6665506 0.6665506 0.7310100 0.7310100 0.8164186 0.8164186 0.9277844 0.9277844 1.0758936 1.0758936 1.1793790 1.1793790 1.2757037 1.2757037 1.4151679 1.4151679 1.5686930 1.5686930 1.6483078 1.6483078 1.7835657 1.7835657 1.8616170 1.8616170 1.9093729 1.9093729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24887 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851461 -1.9851461 -1.9848608 -1.9848608 -1.9824095 -1.9824095 -1.9797358 -1.9797358 -1.9789554 -1.9789554 -1.9788785 -1.9788785 -1.9768783 -1.9768783 -1.9754718 -1.9754718 -1.9744391 -1.9744391 -1.9729532 -1.9729532 -0.1656715 -0.1656715 -0.0123946 -0.0123946 0.1926249 0.1926249 0.3380442 0.3380442 0.4168186 0.4168186 0.4363391 0.4363391 0.5010143 0.5010143 0.5441977 0.5441977 0.5865102 0.5865102 0.6665520 0.6665520 0.7307927 0.7307927 0.8164527 0.8164527 0.9282036 0.9282036 1.0764459 1.0764459 1.1787446 1.1787446 1.2749747 1.2749747 1.4144534 1.4144534 1.5687938 1.5687938 1.6490644 1.6490644 1.7838701 1.7838701 1.8614201 1.8614201 1.9094812 1.9094812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25000 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851458 -1.9851458 -1.9848612 -1.9848612 -1.9824095 -1.9824095 -1.9797358 -1.9797358 -1.9789557 -1.9789557 -1.9788785 -1.9788785 -1.9768782 -1.9768782 -1.9754714 -1.9754714 -1.9744387 -1.9744387 -1.9729538 -1.9729538 -0.1656133 -0.1656133 -0.0124997 -0.0124997 0.1925313 0.1925313 0.3382337 0.3382337 0.4166829 0.4166829 0.4363505 0.4363505 0.5012945 0.5012945 0.5441655 0.5441655 0.5864370 0.5864370 0.6665533 0.6665533 0.7305751 0.7305751 0.8164862 0.8164862 0.9286242 0.9286242 1.0769999 1.0769999 1.1781125 1.1781125 1.2742452 1.2742452 1.4137368 1.4137368 1.5688926 1.5688926 1.6498200 1.6498200 1.7841796 1.7841796 1.8612164 1.8612164 1.9095948 1.9095948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25113 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851455 -1.9851455 -1.9848616 -1.9848616 -1.9824095 -1.9824095 -1.9797357 -1.9797357 -1.9789559 -1.9789559 -1.9788786 -1.9788786 -1.9768781 -1.9768781 -1.9754710 -1.9754710 -1.9744384 -1.9744384 -1.9729544 -1.9729544 -0.1655551 -0.1655551 -0.0126049 -0.0126049 0.1924380 0.1924380 0.3384232 0.3384232 0.4165470 0.4165470 0.4363619 0.4363619 0.5015740 0.5015740 0.5441343 0.5441343 0.5863644 0.5863644 0.6665546 0.6665546 0.7303571 0.7303571 0.8165192 0.8165192 0.9290464 0.9290464 1.0775554 1.0775554 1.1774826 1.1774826 1.2735152 1.2735152 1.4130180 1.4130180 1.5689896 1.5689896 1.6505745 1.6505745 1.7844941 1.7844941 1.8610063 1.8610063 1.9097135 1.9097135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25225 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851452 -1.9851452 -1.9848621 -1.9848621 -1.9824096 -1.9824096 -1.9797356 -1.9797356 -1.9789562 -1.9789562 -1.9788786 -1.9788786 -1.9768781 -1.9768781 -1.9754707 -1.9754707 -1.9744381 -1.9744381 -1.9729550 -1.9729550 -0.1654967 -0.1654967 -0.0127102 -0.0127102 0.1923450 0.1923450 0.3386129 0.3386129 0.4164108 0.4164108 0.4363733 0.4363733 0.5018528 0.5018528 0.5441041 0.5441041 0.5862922 0.5862922 0.6665558 0.6665558 0.7301388 0.7301388 0.8165516 0.8165516 0.9294700 0.9294700 1.0781126 1.0781126 1.1768549 1.1768549 1.2727850 1.2727850 1.4122970 1.4122970 1.5690847 1.5690847 1.6513279 1.6513279 1.7848136 1.7848136 1.8607899 1.8607899 1.9098371 1.9098371 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25338 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851449 -1.9851449 -1.9848625 -1.9848625 -1.9824096 -1.9824096 -1.9797356 -1.9797356 -1.9789565 -1.9789565 -1.9788786 -1.9788786 -1.9768780 -1.9768780 -1.9754703 -1.9754703 -1.9744378 -1.9744378 -1.9729555 -1.9729555 -0.1654384 -0.1654384 -0.0128155 -0.0128155 0.1922523 0.1922523 0.3388027 0.3388027 0.4162744 0.4162744 0.4363847 0.4363847 0.5021308 0.5021308 0.5440749 0.5440749 0.5862205 0.5862205 0.6665570 0.6665570 0.7299201 0.7299201 0.8165835 0.8165835 0.9298950 0.9298950 1.0786714 1.0786714 1.1762295 1.1762295 1.2720543 1.2720543 1.4115740 1.4115740 1.5691780 1.5691780 1.6520800 1.6520800 1.7851380 1.7851380 1.8605676 1.8605676 1.9099653 1.9099653 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25450 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851446 -1.9851446 -1.9848629 -1.9848629 -1.9824096 -1.9824096 -1.9797355 -1.9797355 -1.9789567 -1.9789567 -1.9788787 -1.9788787 -1.9768779 -1.9768779 -1.9754699 -1.9754699 -1.9744375 -1.9744375 -1.9729561 -1.9729561 -0.1653799 -0.1653799 -0.0129209 -0.0129209 0.1921600 0.1921600 0.3389926 0.3389926 0.4161377 0.4161377 0.4363960 0.4363960 0.5024079 0.5024079 0.5440468 0.5440468 0.5861494 0.5861494 0.6665581 0.6665581 0.7297011 0.7297011 0.8166149 0.8166149 0.9303215 0.9303215 1.0792318 1.0792318 1.1756064 1.1756064 1.2713233 1.2713233 1.4108489 1.4108489 1.5692696 1.5692696 1.6528307 1.6528307 1.7854674 1.7854674 1.8603396 1.8603396 1.9100980 1.9100980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25563 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851443 -1.9851443 -1.9848633 -1.9848633 -1.9824096 -1.9824096 -1.9797354 -1.9797354 -1.9789570 -1.9789570 -1.9788787 -1.9788787 -1.9768779 -1.9768779 -1.9754695 -1.9754695 -1.9744371 -1.9744371 -1.9729567 -1.9729567 -0.1653214 -0.1653214 -0.0130264 -0.0130264 0.1920680 0.1920680 0.3391826 0.3391826 0.4160008 0.4160008 0.4364074 0.4364074 0.5026842 0.5026842 0.5440198 0.5440198 0.5860787 0.5860787 0.6665592 0.6665592 0.7294818 0.7294818 0.8166457 0.8166457 0.9307493 0.9307493 1.0797938 1.0797938 1.1749856 1.1749856 1.2705919 1.2705919 1.4101218 1.4101218 1.5693594 1.5693594 1.6535800 1.6535800 1.7858017 1.7858017 1.8601061 1.8601061 1.9102350 1.9102350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25676 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851440 -1.9851440 -1.9848637 -1.9848637 -1.9824097 -1.9824097 -1.9797354 -1.9797354 -1.9789573 -1.9789573 -1.9788787 -1.9788787 -1.9768778 -1.9768778 -1.9754692 -1.9754692 -1.9744368 -1.9744368 -1.9729573 -1.9729573 -0.1652628 -0.1652628 -0.0131319 -0.0131319 0.1919763 0.1919763 0.3393727 0.3393727 0.4158637 0.4158637 0.4364188 0.4364188 0.5029595 0.5029595 0.5439939 0.5439939 0.5860086 0.5860086 0.6665602 0.6665602 0.7292621 0.7292621 0.8166761 0.8166761 0.9311786 0.9311786 1.0803574 1.0803574 1.1743670 1.1743670 1.2698603 1.2698603 1.4093927 1.4093927 1.5694475 1.5694475 1.6543277 1.6543277 1.7861409 1.7861409 1.8598674 1.8598674 1.9103760 1.9103760 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25788 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851437 -1.9851437 -1.9848641 -1.9848641 -1.9824097 -1.9824097 -1.9797353 -1.9797353 -1.9789576 -1.9789576 -1.9788787 -1.9788787 -1.9768777 -1.9768777 -1.9754688 -1.9754688 -1.9744365 -1.9744365 -1.9729578 -1.9729578 -0.1652042 -0.1652042 -0.0132375 -0.0132375 0.1918850 0.1918850 0.3395628 0.3395628 0.4157263 0.4157263 0.4364301 0.4364301 0.5032340 0.5032340 0.5439690 0.5439690 0.5859391 0.5859391 0.6665612 0.6665612 0.7290421 0.7290421 0.8167059 0.8167059 0.9316093 0.9316093 1.0809226 1.0809226 1.1737508 1.1737508 1.2691283 1.2691283 1.4086616 1.4086616 1.5695339 1.5695339 1.6550739 1.6550739 1.7864850 1.7864850 1.8596238 1.8596238 1.9105208 1.9105208 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25901 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851434 -1.9851434 -1.9848645 -1.9848645 -1.9824097 -1.9824097 -1.9797352 -1.9797352 -1.9789578 -1.9789578 -1.9788788 -1.9788788 -1.9768776 -1.9768776 -1.9754684 -1.9754684 -1.9744362 -1.9744362 -1.9729584 -1.9729584 -0.1651455 -0.1651455 -0.0133431 -0.0133431 0.1917940 0.1917940 0.3397531 0.3397531 0.4155887 0.4155887 0.4364415 0.4364415 0.5035075 0.5035075 0.5439453 0.5439453 0.5858701 0.5858701 0.6665622 0.6665622 0.7288217 0.7288217 0.8167352 0.8167352 0.9320414 0.9320414 1.0814893 1.0814893 1.1731369 1.1731369 1.2683961 1.2683961 1.4079286 1.4079286 1.5696187 1.5696187 1.6558183 1.6558183 1.7868339 1.7868339 1.8593754 1.8593754 1.9106693 1.9106693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26014 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851431 -1.9851431 -1.9848650 -1.9848650 -1.9824097 -1.9824097 -1.9797352 -1.9797352 -1.9789581 -1.9789581 -1.9788788 -1.9788788 -1.9768776 -1.9768776 -1.9754681 -1.9754681 -1.9744358 -1.9744358 -1.9729590 -1.9729590 -0.1650868 -0.1650868 -0.0134488 -0.0134488 0.1917033 0.1917033 0.3399435 0.3399435 0.4154508 0.4154508 0.4364528 0.4364528 0.5037800 0.5037800 0.5439228 0.5439228 0.5858017 0.5858017 0.6665631 0.6665631 0.7286010 0.7286010 0.8167640 0.8167640 0.9324748 0.9324748 1.0820576 1.0820576 1.1725253 1.1725253 1.2676637 1.2676637 1.4071937 1.4071937 1.5697019 1.5697019 1.6565610 1.6565610 1.7871877 1.7871877 1.8591226 1.8591226 1.9108213 1.9108213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26126 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851428 -1.9851428 -1.9848654 -1.9848654 -1.9824097 -1.9824097 -1.9797351 -1.9797351 -1.9789584 -1.9789584 -1.9788788 -1.9788788 -1.9768775 -1.9768775 -1.9754677 -1.9754677 -1.9744355 -1.9744355 -1.9729596 -1.9729596 -0.1650280 -0.1650280 -0.0135544 -0.0135544 0.1916130 0.1916130 0.3401339 0.3401339 0.4153127 0.4153127 0.4364641 0.4364641 0.5040514 0.5040514 0.5439014 0.5439014 0.5857339 0.5857339 0.6665639 0.6665639 0.7283800 0.7283800 0.8167923 0.8167923 0.9329096 0.9329096 1.0826274 1.0826274 1.1719161 1.1719161 1.2669310 1.2669310 1.4064568 1.4064568 1.5697835 1.5697835 1.6573018 1.6573018 1.7875461 1.7875461 1.8588655 1.8588655 1.9109765 1.9109765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26239 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851425 -1.9851425 -1.9848658 -1.9848658 -1.9824098 -1.9824098 -1.9797350 -1.9797350 -1.9789586 -1.9789586 -1.9788788 -1.9788788 -1.9768774 -1.9768774 -1.9754673 -1.9754673 -1.9744352 -1.9744352 -1.9729601 -1.9729601 -0.1649692 -0.1649692 -0.0136602 -0.0136602 0.1915230 0.1915230 0.3403245 0.3403245 0.4151744 0.4151744 0.4364754 0.4364754 0.5043218 0.5043218 0.5438813 0.5438813 0.5856667 0.5856667 0.6665647 0.6665647 0.7281587 0.7281587 0.8168201 0.8168201 0.9333457 0.9333457 1.0831987 1.0831987 1.1713093 1.1713093 1.2661981 1.2661981 1.4057181 1.4057181 1.5698635 1.5698635 1.6580407 1.6580407 1.7879094 1.7879094 1.8586045 1.8586045 1.9111348 1.9111348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26351 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851422 -1.9851422 -1.9848662 -1.9848662 -1.9824098 -1.9824098 -1.9797350 -1.9797350 -1.9789589 -1.9789589 -1.9788789 -1.9788789 -1.9768773 -1.9768773 -1.9754669 -1.9754669 -1.9744349 -1.9744349 -1.9729607 -1.9729607 -0.1649103 -0.1649103 -0.0137659 -0.0137659 0.1914334 0.1914334 0.3405151 0.3405151 0.4150358 0.4150358 0.4364867 0.4364867 0.5045910 0.5045910 0.5438623 0.5438623 0.5856001 0.5856001 0.6665655 0.6665655 0.7279370 0.7279370 0.8168474 0.8168474 0.9337831 0.9337831 1.0837716 1.0837716 1.1707048 1.1707048 1.2654650 1.2654650 1.4049776 1.4049776 1.5699421 1.5699421 1.6587775 1.6587775 1.7882773 1.7882773 1.8583398 1.8583398 1.9112961 1.9112961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26464 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851418 -1.9851418 -1.9848666 -1.9848666 -1.9824098 -1.9824098 -1.9797349 -1.9797349 -1.9789591 -1.9789591 -1.9788789 -1.9788789 -1.9768773 -1.9768773 -1.9754666 -1.9754666 -1.9744345 -1.9744345 -1.9729613 -1.9729613 -0.1648514 -0.1648514 -0.0138717 -0.0138717 0.1913441 0.1913441 0.3407058 0.3407058 0.4148970 0.4148970 0.4364980 0.4364980 0.5048592 0.5048592 0.5438447 0.5438447 0.5855342 0.5855342 0.6665662 0.6665662 0.7277150 0.7277150 0.8168742 0.8168742 0.9342218 0.9342218 1.0843460 1.0843460 1.1701027 1.1701027 1.2647317 1.2647317 1.4042353 1.4042353 1.5700192 1.5700192 1.6595123 1.6595123 1.7886498 1.7886498 1.8580715 1.8580715 1.9114601 1.9114601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26577 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851415 -1.9851415 -1.9848670 -1.9848670 -1.9824098 -1.9824098 -1.9797348 -1.9797348 -1.9789594 -1.9789594 -1.9788789 -1.9788789 -1.9768772 -1.9768772 -1.9754662 -1.9754662 -1.9744342 -1.9744342 -1.9729618 -1.9729618 -0.1647924 -0.1647924 -0.0139774 -0.0139774 0.1912552 0.1912552 0.3408965 0.3408965 0.4147579 0.4147579 0.4365092 0.4365092 0.5051261 0.5051261 0.5438282 0.5438282 0.5854689 0.5854689 0.6665668 0.6665668 0.7274927 0.7274927 0.8169006 0.8169006 0.9346619 0.9346619 1.0849219 1.0849219 1.1695031 1.1695031 1.2639983 1.2639983 1.4034913 1.4034913 1.5700948 1.5700948 1.6602450 1.6602450 1.7890269 1.7890269 1.8578000 1.8578000 1.9116267 1.9116267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26689 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851412 -1.9851412 -1.9848674 -1.9848674 -1.9824098 -1.9824098 -1.9797347 -1.9797347 -1.9789597 -1.9789597 -1.9788789 -1.9788789 -1.9768771 -1.9768771 -1.9754658 -1.9754658 -1.9744339 -1.9744339 -1.9729624 -1.9729624 -0.1647335 -0.1647335 -0.0140832 -0.0140832 0.1911666 0.1911666 0.3410874 0.3410874 0.4146186 0.4146186 0.4365205 0.4365205 0.5053918 0.5053918 0.5438131 0.5438131 0.5854043 0.5854043 0.6665674 0.6665674 0.7272700 0.7272700 0.8169265 0.8169265 0.9351032 0.9351032 1.0854993 1.0854993 1.1689058 1.1689058 1.2632647 1.2632647 1.4027454 1.4027454 1.5701690 1.5701690 1.6609754 1.6609754 1.7894085 1.7894085 1.8575255 1.8575255 1.9117957 1.9117957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26802 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851409 -1.9851409 -1.9848678 -1.9848678 -1.9824099 -1.9824099 -1.9797347 -1.9797347 -1.9789599 -1.9789599 -1.9788790 -1.9788790 -1.9768771 -1.9768771 -1.9754654 -1.9754654 -1.9744335 -1.9744335 -1.9729630 -1.9729630 -0.1646744 -0.1646744 -0.0141890 -0.0141890 0.1910784 0.1910784 0.3412783 0.3412783 0.4144790 0.4144790 0.4365317 0.4365317 0.5056562 0.5056562 0.5437992 0.5437992 0.5853403 0.5853403 0.6665680 0.6665680 0.7270471 0.7270471 0.8169519 0.8169519 0.9355458 0.9355458 1.0860782 1.0860782 1.1683110 1.1683110 1.2625311 1.2625311 1.4019979 1.4019979 1.5702418 1.5702418 1.6617035 1.6617035 1.7897946 1.7897946 1.8572482 1.8572482 1.9119670 1.9119670 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26914 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851406 -1.9851406 -1.9848682 -1.9848682 -1.9824099 -1.9824099 -1.9797346 -1.9797346 -1.9789602 -1.9789602 -1.9788790 -1.9788790 -1.9768770 -1.9768770 -1.9754651 -1.9754651 -1.9744332 -1.9744332 -1.9729636 -1.9729636 -0.1646154 -0.1646154 -0.0142948 -0.0142948 0.1909905 0.1909905 0.3414693 0.3414693 0.4143392 0.4143392 0.4365429 0.4365429 0.5059194 0.5059194 0.5437867 0.5437867 0.5852770 0.5852770 0.6665684 0.6665684 0.7268238 0.7268238 0.8169769 0.8169769 0.9359896 0.9359896 1.0866585 1.0866585 1.1677186 1.1677186 1.2617973 1.2617973 1.4012486 1.4012486 1.5703132 1.5703132 1.6624293 1.6624293 1.7901851 1.7901851 1.8569684 1.8569684 1.9121404 1.9121404 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27027 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851403 -1.9851403 -1.9848687 -1.9848687 -1.9824099 -1.9824099 -1.9797345 -1.9797345 -1.9789604 -1.9789604 -1.9788790 -1.9788790 -1.9768769 -1.9768769 -1.9754647 -1.9754647 -1.9744329 -1.9744329 -1.9729641 -1.9729641 -0.1645563 -0.1645563 -0.0144006 -0.0144006 0.1909030 0.1909030 0.3416604 0.3416604 0.4141991 0.4141991 0.4365541 0.4365541 0.5061812 0.5061812 0.5437756 0.5437756 0.5852145 0.5852145 0.6665689 0.6665689 0.7266003 0.7266003 0.8170013 0.8170013 0.9364347 0.9364347 1.0872403 1.0872403 1.1671287 1.1671287 1.2610635 1.2610635 1.4004977 1.4004977 1.5703833 1.5703833 1.6631527 1.6631527 1.7905798 1.7905798 1.8566862 1.8566862 1.9123158 1.9123158 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27140 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851400 -1.9851400 -1.9848691 -1.9848691 -1.9824099 -1.9824099 -1.9797345 -1.9797345 -1.9789607 -1.9789607 -1.9788790 -1.9788790 -1.9768768 -1.9768768 -1.9754643 -1.9754643 -1.9744325 -1.9744325 -1.9729647 -1.9729647 -0.1644973 -0.1644973 -0.0145063 -0.0145063 0.1908159 0.1908159 0.3418515 0.3418515 0.4140589 0.4140589 0.4365653 0.4365653 0.5064416 0.5064416 0.5437658 0.5437658 0.5851526 0.5851526 0.6665692 0.6665692 0.7263764 0.7263764 0.8170254 0.8170254 0.9368810 0.9368810 1.0878236 1.0878236 1.1665412 1.1665412 1.2603297 1.2603297 1.3997452 1.3997452 1.5704520 1.5704520 1.6638736 1.6638736 1.7909789 1.7909789 1.8564020 1.8564020 1.9124931 1.9124931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27252 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851397 -1.9851397 -1.9848695 -1.9848695 -1.9824099 -1.9824099 -1.9797344 -1.9797344 -1.9789610 -1.9789610 -1.9788791 -1.9788791 -1.9768767 -1.9768767 -1.9754639 -1.9754639 -1.9744322 -1.9744322 -1.9729652 -1.9729652 -0.1644382 -0.1644382 -0.0146121 -0.0146121 0.1907291 0.1907291 0.3420427 0.3420427 0.4139183 0.4139183 0.4365765 0.4365765 0.5067006 0.5067006 0.5437574 0.5437574 0.5850915 0.5850915 0.6665695 0.6665695 0.7261522 0.7261522 0.8170490 0.8170490 0.9373285 0.9373285 1.0884083 1.0884083 1.1659563 1.1659563 1.2595958 1.2595958 1.3989910 1.3989910 1.5705195 1.5705195 1.6645920 1.6645920 1.7913820 1.7913820 1.8561158 1.8561158 1.9126721 1.9126721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27365 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851393 -1.9851393 -1.9848699 -1.9848699 -1.9824099 -1.9824099 -1.9797343 -1.9797343 -1.9789612 -1.9789612 -1.9788791 -1.9788791 -1.9768767 -1.9768767 -1.9754636 -1.9754636 -1.9744319 -1.9744319 -1.9729658 -1.9729658 -0.1643790 -0.1643790 -0.0147178 -0.0147178 0.1906427 0.1906427 0.3422339 0.3422339 0.4137775 0.4137775 0.4365876 0.4365876 0.5069582 0.5069582 0.5437504 0.5437504 0.5850311 0.5850311 0.6665698 0.6665698 0.7259277 0.7259277 0.8170721 0.8170721 0.9377773 0.9377773 1.0889944 1.0889944 1.1653738 1.1653738 1.2588618 1.2588618 1.3982352 1.3982352 1.5705857 1.5705857 1.6653077 1.6653077 1.7917893 1.7917893 1.8558281 1.8558281 1.9128527 1.9128527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27477 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851390 -1.9851390 -1.9848703 -1.9848703 -1.9824100 -1.9824100 -1.9797342 -1.9797342 -1.9789615 -1.9789615 -1.9788791 -1.9788791 -1.9768766 -1.9768766 -1.9754632 -1.9754632 -1.9744315 -1.9744315 -1.9729664 -1.9729664 -0.1643199 -0.1643199 -0.0148235 -0.0148235 0.1905566 0.1905566 0.3424252 0.3424252 0.4136365 0.4136365 0.4365987 0.4365987 0.5072142 0.5072142 0.5437449 0.5437449 0.5849715 0.5849715 0.6665699 0.6665699 0.7257029 0.7257029 0.8170948 0.8170948 0.9382271 0.9382271 1.0895819 1.0895819 1.1647939 1.1647939 1.2581279 1.2581279 1.3974779 1.3974779 1.5706506 1.5706506 1.6660208 1.6660208 1.7922005 1.7922005 1.8555390 1.8555390 1.9130348 1.9130348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27590 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851387 -1.9851387 -1.9848707 -1.9848707 -1.9824100 -1.9824100 -1.9797342 -1.9797342 -1.9789617 -1.9789617 -1.9788791 -1.9788791 -1.9768765 -1.9768765 -1.9754628 -1.9754628 -1.9744312 -1.9744312 -1.9729669 -1.9729669 -0.1642608 -0.1642608 -0.0149291 -0.0149291 0.1904710 0.1904710 0.3426166 0.3426166 0.4134952 0.4134952 0.4366098 0.4366098 0.5074687 0.5074687 0.5437408 0.5437408 0.5849127 0.5849127 0.6665701 0.6665701 0.7254778 0.7254778 0.8171171 0.8171171 0.9386782 0.9386782 1.0901709 1.0901709 1.1642164 1.1642164 1.2573941 1.2573941 1.3967190 1.3967190 1.5707143 1.5707143 1.6667312 1.6667312 1.7926156 1.7926156 1.8552487 1.8552487 1.9132182 1.9132182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27703 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851384 -1.9851384 -1.9848711 -1.9848711 -1.9824100 -1.9824100 -1.9797341 -1.9797341 -1.9789620 -1.9789620 -1.9788791 -1.9788791 -1.9768764 -1.9768764 -1.9754624 -1.9754624 -1.9744308 -1.9744308 -1.9729675 -1.9729675 -0.1642016 -0.1642016 -0.0150347 -0.0150347 0.1903856 0.1903856 0.3428080 0.3428080 0.4133537 0.4133537 0.4366209 0.4366209 0.5077217 0.5077217 0.5437382 0.5437382 0.5848547 0.5848547 0.6665701 0.6665701 0.7252525 0.7252525 0.8171389 0.8171389 0.9391304 0.9391304 1.0907612 1.0907612 1.1636416 1.1636416 1.2566602 1.2566602 1.3959585 1.3959585 1.5707768 1.5707768 1.6674389 1.6674389 1.7930345 1.7930345 1.8549575 1.8549575 1.9134029 1.9134029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27815 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851381 -1.9851381 -1.9848715 -1.9848715 -1.9824100 -1.9824100 -1.9797340 -1.9797340 -1.9789622 -1.9789622 -1.9788792 -1.9788792 -1.9768764 -1.9768764 -1.9754621 -1.9754621 -1.9744305 -1.9744305 -1.9729680 -1.9729680 -0.1641425 -0.1641425 -0.0151403 -0.0151403 0.1903007 0.1903007 0.3429994 0.3429994 0.4132120 0.4132120 0.4366320 0.4366320 0.5079730 0.5079730 0.5437371 0.5437371 0.5847975 0.5847975 0.6665701 0.6665701 0.7250268 0.7250268 0.8171604 0.8171604 0.9395838 0.9395838 1.0913529 1.0913529 1.1630693 1.1630693 1.2559265 1.2559265 1.3951966 1.3951966 1.5708382 1.5708382 1.6681437 1.6681437 1.7934570 1.7934570 1.8546655 1.8546655 1.9135888 1.9135888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27928 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851377 -1.9851377 -1.9848719 -1.9848719 -1.9824100 -1.9824100 -1.9797339 -1.9797339 -1.9789625 -1.9789625 -1.9788792 -1.9788792 -1.9768763 -1.9768763 -1.9754617 -1.9754617 -1.9744302 -1.9744302 -1.9729686 -1.9729686 -0.1640833 -0.1640833 -0.0152458 -0.0152458 0.1902162 0.1902162 0.3431910 0.3431910 0.4130700 0.4130700 0.4366430 0.4366430 0.5082226 0.5082226 0.5437375 0.5437375 0.5847411 0.5847411 0.6665700 0.6665700 0.7248009 0.7248009 0.8171814 0.8171814 0.9400382 0.9400382 1.0919459 1.0919459 1.1624995 1.1624995 1.2551928 1.2551928 1.3944332 1.3944332 1.5708983 1.5708983 1.6688457 1.6688457 1.7938830 1.7938830 1.8543732 1.8543732 1.9137758 1.9137758 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28041 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851374 -1.9851374 -1.9848723 -1.9848723 -1.9824100 -1.9824100 -1.9797339 -1.9797339 -1.9789627 -1.9789627 -1.9788792 -1.9788792 -1.9768762 -1.9768762 -1.9754613 -1.9754613 -1.9744298 -1.9744298 -1.9729692 -1.9729692 -0.1640241 -0.1640241 -0.0153513 -0.0153513 0.1901320 0.1901320 0.3433825 0.3433825 0.4129277 0.4129277 0.4366540 0.4366540 0.5084706 0.5084706 0.5437395 0.5437395 0.5846856 0.5846856 0.6665699 0.6665699 0.7245746 0.7245746 0.8172019 0.8172019 0.9404938 0.9404938 1.0925403 1.0925403 1.1619324 1.1619324 1.2544593 1.2544593 1.3936684 1.3936684 1.5709574 1.5709574 1.6695448 1.6695448 1.7943124 1.7943124 1.8540806 1.8540806 1.9139637 1.9139637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28153 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851371 -1.9851371 -1.9848727 -1.9848727 -1.9824100 -1.9824100 -1.9797338 -1.9797338 -1.9789630 -1.9789630 -1.9788792 -1.9788792 -1.9768761 -1.9768761 -1.9754609 -1.9754609 -1.9744295 -1.9744295 -1.9729697 -1.9729697 -0.1639650 -0.1639650 -0.0154567 -0.0154567 0.1900482 0.1900482 0.3435741 0.3435741 0.4127852 0.4127852 0.4366650 0.4366650 0.5087168 0.5087168 0.5437430 0.5437430 0.5846309 0.5846309 0.6665696 0.6665696 0.7243481 0.7243481 0.8172221 0.8172221 0.9409505 0.9409505 1.0931360 1.0931360 1.1613679 1.1613679 1.2537258 1.2537258 1.3929021 1.3929021 1.5710153 1.5710153 1.6702410 1.6702410 1.7947451 1.7947451 1.8537880 1.8537880 1.9141525 1.9141525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28266 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488871 -3.2488871 -3.2392537 -3.2392537 -3.2138491 -3.2138491 -1.9851413 -1.9851413 -1.9848779 -1.9848779 -1.9824104 -1.9824104 -1.9797410 -1.9797410 -1.9789639 -1.9789639 -1.9788856 -1.9788856 -1.9769138 -1.9769138 -1.9754607 -1.9754607 -1.9744493 -1.9744493 -1.9729818 -1.9729818 -0.1639059 -0.1639059 -0.0155622 -0.0155622 0.1899647 0.1899647 0.3437648 0.3437648 0.4126417 0.4126417 0.4366760 0.4366760 0.5089612 0.5089612 0.5437471 0.5437471 0.5845683 0.5845683 0.6665675 0.6665675 0.7241182 0.7241182 0.8172412 0.8172412 0.9414077 0.9414077 1.0937319 1.0937319 1.1608049 1.1608049 1.2529920 1.2529920 1.3921343 1.3921343 1.5710715 1.5710715 1.6709321 1.6709321 1.7951776 1.7951776 1.8534937 1.8534937 1.9143396 1.9143396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28378 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392542 -3.2392542 -3.2138501 -3.2138501 -1.9851469 -1.9851469 -1.9848882 -1.9848882 -1.9824220 -1.9824220 -1.9797516 -1.9797516 -1.9789682 -1.9789682 -1.9789064 -1.9789064 -1.9769269 -1.9769269 -1.9754739 -1.9754739 -1.9744713 -1.9744713 -1.9729850 -1.9729850 -0.1638468 -0.1638468 -0.0156676 -0.0156676 0.1898816 0.1898816 0.3439560 0.3439560 0.4124967 0.4124967 0.4366861 0.4366861 0.5092026 0.5092026 0.5437509 0.5437509 0.5845120 0.5845120 0.6665660 0.6665660 0.7238877 0.7238877 0.8172554 0.8172554 0.9418622 0.9418622 1.0943285 1.0943285 1.1602453 1.1602453 1.2522583 1.2522583 1.3913629 1.3913629 1.5711265 1.5711265 1.6716211 1.6716211 1.7956133 1.7956133 1.8531959 1.8531959 1.9145299 1.9145299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28491 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392542 -3.2392542 -3.2138501 -3.2138501 -1.9851466 -1.9851466 -1.9848887 -1.9848887 -1.9824221 -1.9824221 -1.9797515 -1.9797515 -1.9789684 -1.9789684 -1.9789065 -1.9789065 -1.9769269 -1.9769269 -1.9754736 -1.9754736 -1.9744711 -1.9744711 -1.9729856 -1.9729856 -0.1637877 -0.1637877 -0.0157728 -0.0157728 0.1897989 0.1897989 0.3441477 0.3441477 0.4123534 0.4123534 0.4366971 0.4366971 0.5094433 0.5094433 0.5437592 0.5437592 0.5844600 0.5844600 0.6665656 0.6665656 0.7236604 0.7236604 0.8172743 0.8172743 0.9423220 0.9423220 1.0949282 1.0949282 1.1596887 1.1596887 1.2515253 1.2515253 1.3905925 1.3905925 1.5711812 1.5711812 1.6723082 1.6723082 1.7960548 1.7960548 1.8529048 1.8529048 1.9147209 1.9147209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28604 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392542 -3.2392542 -3.2138501 -3.2138501 -1.9851463 -1.9851463 -1.9848891 -1.9848891 -1.9824221 -1.9824221 -1.9797515 -1.9797515 -1.9789687 -1.9789687 -1.9789066 -1.9789066 -1.9769269 -1.9769269 -1.9754732 -1.9754732 -1.9744708 -1.9744708 -1.9729862 -1.9729862 -0.1637286 -0.1637286 -0.0158779 -0.0158779 0.1897167 0.1897167 0.3443395 0.3443395 0.4122100 0.4122100 0.4367080 0.4367080 0.5096822 0.5096822 0.5437692 0.5437692 0.5844089 0.5844089 0.6665651 0.6665651 0.7234328 0.7234328 0.8172929 0.8172929 0.9427829 0.9427829 1.0955290 1.0955290 1.1591348 1.1591348 1.2507926 1.2507926 1.3898207 1.3898207 1.5712349 1.5712349 1.6729921 1.6729921 1.7964990 1.7964990 1.8526147 1.8526147 1.9149125 1.9149125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28716 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851552 -1.9851552 -1.9848967 -1.9848967 -1.9824277 -1.9824277 -1.9797616 -1.9797616 -1.9789703 -1.9789703 -1.9789135 -1.9789135 -1.9769578 -1.9769578 -1.9754969 -1.9754969 -1.9745166 -1.9745166 -1.9729874 -1.9729874 -0.1636695 -0.1636695 -0.0159829 -0.0159829 0.1896345 0.1896345 0.3445305 0.3445305 0.4120657 0.4120657 0.4367181 0.4367181 0.5099187 0.5099187 0.5437808 0.5437808 0.5843549 0.5843549 0.6665584 0.6665584 0.7232035 0.7232035 0.8173107 0.8173107 0.9432447 0.9432447 1.0961308 1.0961308 1.1585832 1.1585832 1.2500591 1.2500591 1.3890464 1.3890464 1.5712814 1.5712814 1.6736695 1.6736695 1.7969381 1.7969381 1.8523241 1.8523241 1.9150987 1.9150987 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28829 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851549 -1.9851549 -1.9848972 -1.9848972 -1.9824278 -1.9824278 -1.9797615 -1.9797615 -1.9789706 -1.9789706 -1.9789136 -1.9789136 -1.9769577 -1.9769577 -1.9754965 -1.9754965 -1.9745165 -1.9745165 -1.9729880 -1.9729880 -0.1636105 -0.1636105 -0.0160879 -0.0160879 0.1895530 0.1895530 0.3447224 0.3447224 0.4119217 0.4119217 0.4367290 0.4367290 0.5101536 0.5101536 0.5437941 0.5437941 0.5843057 0.5843057 0.6665577 0.6665577 0.7229754 0.7229754 0.8173285 0.8173285 0.9437076 0.9437076 1.0967342 1.0967342 1.1580347 1.1580347 1.2493268 1.2493268 1.3882720 1.3882720 1.5713330 1.5713330 1.6743471 1.6743471 1.7973869 1.7973869 1.8520369 1.8520369 1.9152913 1.9152913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28941 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851546 -1.9851546 -1.9848977 -1.9848977 -1.9824278 -1.9824278 -1.9797614 -1.9797614 -1.9789708 -1.9789708 -1.9789136 -1.9789136 -1.9769577 -1.9769577 -1.9754961 -1.9754961 -1.9745163 -1.9745163 -1.9729885 -1.9729885 -0.1635515 -0.1635515 -0.0161927 -0.0161927 0.1894719 0.1894719 0.3449142 0.3449142 0.4117775 0.4117775 0.4367398 0.4367398 0.5103865 0.5103865 0.5438092 0.5438092 0.5842575 0.5842575 0.6665569 0.6665569 0.7227470 0.7227470 0.8173459 0.8173459 0.9441714 0.9441714 1.0973387 1.0973387 1.1574889 1.1574889 1.2485949 1.2485949 1.3874963 1.3874963 1.5713837 1.5713837 1.6750215 1.6750215 1.7978377 1.7978377 1.8517515 1.8517515 1.9154842 1.9154842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29054 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851543 -1.9851543 -1.9848982 -1.9848982 -1.9824279 -1.9824279 -1.9797614 -1.9797614 -1.9789710 -1.9789710 -1.9789137 -1.9789137 -1.9769576 -1.9769576 -1.9754958 -1.9754958 -1.9745162 -1.9745162 -1.9729891 -1.9729891 -0.1634925 -0.1634925 -0.0162974 -0.0162974 0.1893912 0.1893912 0.3451061 0.3451061 0.4116330 0.4116330 0.4367506 0.4367506 0.5106173 0.5106173 0.5438259 0.5438259 0.5842103 0.5842103 0.6665561 0.6665561 0.7225184 0.7225184 0.8173630 0.8173630 0.9446362 0.9446362 1.0979445 1.0979445 1.1569459 1.1569459 1.2478633 1.2478633 1.3867193 1.3867193 1.5714334 1.5714334 1.6756926 1.6756926 1.7982903 1.7982903 1.8514682 1.8514682 1.9156775 1.9156775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29167 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851539 -1.9851539 -1.9848987 -1.9848987 -1.9824280 -1.9824280 -1.9797613 -1.9797613 -1.9789713 -1.9789713 -1.9789138 -1.9789138 -1.9769575 -1.9769575 -1.9754954 -1.9754954 -1.9745161 -1.9745161 -1.9729897 -1.9729897 -0.1634335 -0.1634335 -0.0164020 -0.0164020 0.1893109 0.1893109 0.3452981 0.3452981 0.4114883 0.4114883 0.4367614 0.4367614 0.5108461 0.5108461 0.5438444 0.5438444 0.5841641 0.5841641 0.6665552 0.6665552 0.7222896 0.7222896 0.8173797 0.8173797 0.9451020 0.9451020 1.0985514 1.0985514 1.1564057 1.1564057 1.2471319 1.2471319 1.3859411 1.3859411 1.5714821 1.5714821 1.6763605 1.6763605 1.7987443 1.7987443 1.8511873 1.8511873 1.9158712 1.9158712 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29279 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851536 -1.9851536 -1.9848992 -1.9848992 -1.9824280 -1.9824280 -1.9797612 -1.9797612 -1.9789715 -1.9789715 -1.9789139 -1.9789139 -1.9769574 -1.9769574 -1.9754950 -1.9754950 -1.9745159 -1.9745159 -1.9729903 -1.9729903 -0.1633746 -0.1633746 -0.0165065 -0.0165065 0.1892310 0.1892310 0.3454900 0.3454900 0.4113434 0.4113434 0.4367721 0.4367721 0.5110727 0.5110727 0.5438647 0.5438647 0.5841190 0.5841190 0.6665542 0.6665542 0.7220606 0.7220606 0.8173960 0.8173960 0.9455686 0.9455686 1.0991595 1.0991595 1.1558683 1.1558683 1.2464009 1.2464009 1.3851617 1.3851617 1.5715299 1.5715299 1.6770251 1.6770251 1.7991997 1.7991997 1.8509092 1.8509092 1.9160651 1.9160651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29392 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851533 -1.9851533 -1.9848996 -1.9848996 -1.9824281 -1.9824281 -1.9797611 -1.9797611 -1.9789717 -1.9789717 -1.9789140 -1.9789140 -1.9769574 -1.9769574 -1.9754947 -1.9754947 -1.9745158 -1.9745158 -1.9729909 -1.9729909 -0.1633157 -0.1633157 -0.0166108 -0.0166108 0.1891514 0.1891514 0.3456820 0.3456820 0.4111982 0.4111982 0.4367828 0.4367828 0.5112971 0.5112971 0.5438867 0.5438867 0.5840749 0.5840749 0.6665531 0.6665531 0.7218313 0.7218313 0.8174119 0.8174119 0.9460362 0.9460362 1.0997687 1.0997687 1.1553338 1.1553338 1.2456703 1.2456703 1.3843811 1.3843811 1.5715768 1.5715768 1.6776864 1.6776864 1.7996560 1.7996560 1.8506341 1.8506341 1.9162592 1.9162592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29505 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851530 -1.9851530 -1.9849001 -1.9849001 -1.9824282 -1.9824282 -1.9797610 -1.9797610 -1.9789720 -1.9789720 -1.9789141 -1.9789141 -1.9769573 -1.9769573 -1.9754943 -1.9754943 -1.9745156 -1.9745156 -1.9729914 -1.9729914 -0.1632568 -0.1632568 -0.0167151 -0.0167151 0.1890723 0.1890723 0.3458740 0.3458740 0.4110527 0.4110527 0.4367935 0.4367935 0.5115193 0.5115193 0.5439105 0.5439105 0.5840318 0.5840318 0.6665520 0.6665520 0.7216018 0.7216018 0.8174275 0.8174275 0.9465047 0.9465047 1.1003790 1.1003790 1.1548021 1.1548021 1.2449400 1.2449400 1.3835993 1.3835993 1.5716228 1.5716228 1.6783443 1.6783443 1.8001131 1.8001131 1.8503625 1.8503625 1.9164535 1.9164535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29617 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851526 -1.9851526 -1.9849006 -1.9849006 -1.9824282 -1.9824282 -1.9797610 -1.9797610 -1.9789722 -1.9789722 -1.9789142 -1.9789142 -1.9769572 -1.9769572 -1.9754939 -1.9754939 -1.9745155 -1.9745155 -1.9729920 -1.9729920 -0.1631980 -0.1631980 -0.0168192 -0.0168192 0.1889936 0.1889936 0.3460661 0.3460661 0.4109071 0.4109071 0.4368042 0.4368042 0.5117392 0.5117392 0.5439361 0.5439361 0.5839898 0.5839898 0.6665507 0.6665507 0.7213721 0.7213721 0.8174428 0.8174428 0.9469741 0.9469741 1.1009904 1.1009904 1.1542733 1.1542733 1.2442102 1.2442102 1.3828163 1.3828163 1.5716680 1.5716680 1.6789989 1.6789989 1.8005706 1.8005706 1.8500945 1.8500945 1.9166480 1.9166480 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29730 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851523 -1.9851523 -1.9849011 -1.9849011 -1.9824283 -1.9824283 -1.9797609 -1.9797609 -1.9789724 -1.9789724 -1.9789143 -1.9789143 -1.9769572 -1.9769572 -1.9754935 -1.9754935 -1.9745154 -1.9745154 -1.9729926 -1.9729926 -0.1631392 -0.1631392 -0.0169231 -0.0169231 0.1889153 0.1889153 0.3462581 0.3462581 0.4107611 0.4107611 0.4368148 0.4368148 0.5119569 0.5119569 0.5439634 0.5439634 0.5839490 0.5839490 0.6665494 0.6665494 0.7211422 0.7211422 0.8174577 0.8174577 0.9474444 0.9474444 1.1016028 1.1016028 1.1537473 1.1537473 1.2434808 1.2434808 1.3820322 1.3820322 1.5717122 1.5717122 1.6796502 1.6796502 1.8010281 1.8010281 1.8498306 1.8498306 1.9168426 1.9168426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29842 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851520 -1.9851520 -1.9849016 -1.9849016 -1.9824284 -1.9824284 -1.9797608 -1.9797608 -1.9789727 -1.9789727 -1.9789143 -1.9789143 -1.9769571 -1.9769571 -1.9754932 -1.9754932 -1.9745152 -1.9745152 -1.9729931 -1.9729931 -0.1630805 -0.1630805 -0.0170269 -0.0170269 0.1888374 0.1888374 0.3464502 0.3464502 0.4106150 0.4106150 0.4368254 0.4368254 0.5121722 0.5121722 0.5439926 0.5439926 0.5839092 0.5839092 0.6665479 0.6665479 0.7209121 0.7209121 0.8174722 0.8174722 0.9479155 0.9479155 1.1022163 1.1022163 1.1532244 1.1532244 1.2427518 1.2427518 1.3812469 1.3812469 1.5717556 1.5717556 1.6802980 1.6802980 1.8014854 1.8014854 1.8495711 1.8495711 1.9170373 1.9170373 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29955 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851517 -1.9851517 -1.9849021 -1.9849021 -1.9824284 -1.9824284 -1.9797607 -1.9797607 -1.9789729 -1.9789729 -1.9789144 -1.9789144 -1.9769570 -1.9769570 -1.9754928 -1.9754928 -1.9745151 -1.9745151 -1.9729937 -1.9729937 -0.1630219 -0.1630219 -0.0171306 -0.0171306 0.1887598 0.1887598 0.3466423 0.3466423 0.4104686 0.4104686 0.4368360 0.4368360 0.5123852 0.5123852 0.5440237 0.5440237 0.5838706 0.5838706 0.6665464 0.6665464 0.7206818 0.7206818 0.8174865 0.8174865 0.9483874 0.9483874 1.1028307 1.1028307 1.1527044 1.1527044 1.2420233 1.2420233 1.3804606 1.3804606 1.5717982 1.5717982 1.6809424 1.6809424 1.8019421 1.8019421 1.8493165 1.8493165 1.9172320 1.9172320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30068 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851513 -1.9851513 -1.9849026 -1.9849026 -1.9824285 -1.9824285 -1.9797606 -1.9797606 -1.9789731 -1.9789731 -1.9789145 -1.9789145 -1.9769569 -1.9769569 -1.9754924 -1.9754924 -1.9745149 -1.9745149 -1.9729943 -1.9729943 -0.1629633 -0.1629633 -0.0172341 -0.0172341 0.1886827 0.1886827 0.3468344 0.3468344 0.4103219 0.4103219 0.4368465 0.4368465 0.5125958 0.5125958 0.5440565 0.5440565 0.5838331 0.5838331 0.6665448 0.6665448 0.7204513 0.7204513 0.8175004 0.8175004 0.9488601 0.9488601 1.1034461 1.1034461 1.1521874 1.1521874 1.2412953 1.2412953 1.3796731 1.3796731 1.5718400 1.5718400 1.6815834 1.6815834 1.8023977 1.8023977 1.8490671 1.8490671 1.9174269 1.9174269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30180 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851510 -1.9851510 -1.9849030 -1.9849030 -1.9824285 -1.9824285 -1.9797605 -1.9797605 -1.9789734 -1.9789734 -1.9789146 -1.9789146 -1.9769569 -1.9769569 -1.9754921 -1.9754921 -1.9745148 -1.9745148 -1.9729948 -1.9729948 -0.1629047 -0.1629047 -0.0173375 -0.0173375 0.1886060 0.1886060 0.3470265 0.3470265 0.4101750 0.4101750 0.4368570 0.4368570 0.5128040 0.5128040 0.5440912 0.5440912 0.5837968 0.5837968 0.6665431 0.6665431 0.7202206 0.7202206 0.8175139 0.8175139 0.9493336 0.9493336 1.1040624 1.1040624 1.1516734 1.1516734 1.2405678 1.2405678 1.3788846 1.3788846 1.5718809 1.5718809 1.6822210 1.6822210 1.8028519 1.8028519 1.8488233 1.8488233 1.9176218 1.9176218 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30293 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851507 -1.9851507 -1.9849035 -1.9849035 -1.9824286 -1.9824286 -1.9797604 -1.9797604 -1.9789736 -1.9789736 -1.9789147 -1.9789147 -1.9769568 -1.9769568 -1.9754917 -1.9754917 -1.9745147 -1.9745147 -1.9729954 -1.9729954 -0.1628463 -0.1628463 -0.0174407 -0.0174407 0.1885297 0.1885297 0.3472187 0.3472187 0.4100279 0.4100279 0.4368675 0.4368675 0.5130097 0.5130097 0.5441278 0.5441278 0.5837617 0.5837617 0.6665413 0.6665413 0.7199898 0.7199898 0.8175272 0.8175272 0.9498079 0.9498079 1.1046796 1.1046796 1.1511626 1.1511626 1.2398408 1.2398408 1.3780950 1.3780950 1.5719211 1.5719211 1.6828551 1.6828551 1.8033043 1.8033043 1.8485856 1.8485856 1.9178167 1.9178167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30405 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851503 -1.9851503 -1.9849040 -1.9849040 -1.9824287 -1.9824287 -1.9797604 -1.9797604 -1.9789738 -1.9789738 -1.9789148 -1.9789148 -1.9769567 -1.9769567 -1.9754913 -1.9754913 -1.9745145 -1.9745145 -1.9729960 -1.9729960 -0.1627879 -0.1627879 -0.0175437 -0.0175437 0.1884538 0.1884538 0.3474108 0.3474108 0.4098805 0.4098805 0.4368779 0.4368779 0.5132130 0.5132130 0.5441662 0.5441662 0.5837278 0.5837278 0.6665394 0.6665394 0.7197588 0.7197588 0.8175401 0.8175401 0.9502830 0.9502830 1.1052976 1.1052976 1.1506548 1.1506548 1.2391144 1.2391144 1.3773044 1.3773044 1.5719604 1.5719604 1.6834857 1.6834857 1.8037544 1.8037544 1.8483545 1.8483545 1.9180117 1.9180117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30518 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851500 -1.9851500 -1.9849045 -1.9849045 -1.9824287 -1.9824287 -1.9797603 -1.9797603 -1.9789740 -1.9789740 -1.9789148 -1.9789148 -1.9769566 -1.9769566 -1.9754910 -1.9754910 -1.9745144 -1.9745144 -1.9729965 -1.9729965 -0.1627295 -0.1627295 -0.0176465 -0.0176465 0.1883784 0.1883784 0.3476030 0.3476030 0.4097328 0.4097328 0.4368883 0.4368883 0.5134137 0.5134137 0.5442064 0.5442064 0.5836951 0.5836951 0.6665375 0.6665375 0.7195276 0.7195276 0.8175527 0.8175527 0.9507588 0.9507588 1.1059164 1.1059164 1.1501503 1.1501503 1.2383886 1.2383886 1.3765128 1.3765128 1.5719990 1.5719990 1.6841129 1.6841129 1.8042018 1.8042018 1.8481303 1.8481303 1.9182066 1.9182066 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30631 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851497 -1.9851497 -1.9849050 -1.9849050 -1.9824288 -1.9824288 -1.9797602 -1.9797602 -1.9789743 -1.9789743 -1.9789149 -1.9789149 -1.9769566 -1.9769566 -1.9754906 -1.9754906 -1.9745142 -1.9745142 -1.9729971 -1.9729971 -0.1626713 -0.1626713 -0.0177492 -0.0177492 0.1883033 0.1883033 0.3477951 0.3477951 0.4095850 0.4095850 0.4368987 0.4368987 0.5136119 0.5136119 0.5442485 0.5442485 0.5836637 0.5836637 0.6665354 0.6665354 0.7192962 0.7192962 0.8175651 0.8175651 0.9512353 0.9512353 1.1065360 1.1065360 1.1496489 1.1496489 1.2376634 1.2376634 1.3757202 1.3757202 1.5720369 1.5720369 1.6847367 1.6847367 1.8046459 1.8046459 1.8479137 1.8479137 1.9184016 1.9184016 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30743 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851493 -1.9851493 -1.9849054 -1.9849054 -1.9824288 -1.9824288 -1.9797601 -1.9797601 -1.9789745 -1.9789745 -1.9789150 -1.9789150 -1.9769565 -1.9769565 -1.9754902 -1.9754902 -1.9745141 -1.9745141 -1.9729976 -1.9729976 -0.1626131 -0.1626131 -0.0178516 -0.0178516 0.1882286 0.1882286 0.3479873 0.3479873 0.4094369 0.4094369 0.4369090 0.4369090 0.5138075 0.5138075 0.5442925 0.5442925 0.5836336 0.5836336 0.6665332 0.6665332 0.7190647 0.7190647 0.8175771 0.8175771 0.9517125 0.9517125 1.1071562 1.1071562 1.1491508 1.1491508 1.2369388 1.2369388 1.3749266 1.3749266 1.5720740 1.5720740 1.6853570 1.6853570 1.8050862 1.8050862 1.8477051 1.8477051 1.9185966 1.9185966 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30856 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851490 -1.9851490 -1.9849059 -1.9849059 -1.9824289 -1.9824289 -1.9797600 -1.9797600 -1.9789747 -1.9789747 -1.9789151 -1.9789151 -1.9769564 -1.9769564 -1.9754899 -1.9754899 -1.9745139 -1.9745139 -1.9729982 -1.9729982 -0.1625550 -0.1625550 -0.0179539 -0.0179539 0.1881544 0.1881544 0.3481795 0.3481795 0.4092885 0.4092885 0.4369193 0.4369193 0.5140005 0.5140005 0.5443384 0.5443384 0.5836047 0.5836047 0.6665309 0.6665309 0.7188331 0.7188331 0.8175888 0.8175888 0.9521904 0.9521904 1.1077771 1.1077771 1.1486560 1.1486560 1.2362148 1.2362148 1.3741320 1.3741320 1.5721104 1.5721104 1.6859738 1.6859738 1.8055222 1.8055222 1.8475051 1.8475051 1.9187916 1.9187916 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30968 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851487 -1.9851487 -1.9849064 -1.9849064 -1.9824290 -1.9824290 -1.9797599 -1.9797599 -1.9789749 -1.9789749 -1.9789152 -1.9789152 -1.9769563 -1.9769563 -1.9754895 -1.9754895 -1.9745138 -1.9745138 -1.9729988 -1.9729988 -0.1624970 -0.1624970 -0.0180560 -0.0180560 0.1880806 0.1880806 0.3483717 0.3483717 0.4091399 0.4091399 0.4369296 0.4369296 0.5141909 0.5141909 0.5443861 0.5443861 0.5835771 0.5835771 0.6665285 0.6665285 0.7186013 0.7186013 0.8176002 0.8176002 0.9526690 0.9526690 1.1083986 1.1083986 1.1481646 1.1481646 1.2354916 1.2354916 1.3733365 1.3733365 1.5721460 1.5721460 1.6865871 1.6865871 1.8059532 1.8059532 1.8473142 1.8473142 1.9189866 1.9189866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31081 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9851483 -1.9851483 -1.9849069 -1.9849069 -1.9824290 -1.9824290 -1.9797599 -1.9797599 -1.9789752 -1.9789752 -1.9789152 -1.9789152 -1.9769563 -1.9769563 -1.9754891 -1.9754891 -1.9745137 -1.9745137 -1.9729993 -1.9729993 -0.1624390 -0.1624390 -0.0181579 -0.0181579 0.1880071 0.1880071 0.3485639 0.3485639 0.4089911 0.4089911 0.4369398 0.4369398 0.5143786 0.5143786 0.5444356 0.5444356 0.5835509 0.5835509 0.6665260 0.6665260 0.7183694 0.7183694 0.8176113 0.8176113 0.9531482 0.9531482 1.1090206 1.1090206 1.1476766 1.1476766 1.2347690 1.2347690 1.3725400 1.3725400 1.5721810 1.5721810 1.6871969 1.6871969 1.8063788 1.8063788 1.8471331 1.8471331 1.9191816 1.9191816 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31194 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9851480 -1.9851480 -1.9849074 -1.9849074 -1.9824291 -1.9824291 -1.9797598 -1.9797598 -1.9789754 -1.9789754 -1.9789153 -1.9789153 -1.9769562 -1.9769562 -1.9754888 -1.9754888 -1.9745135 -1.9745135 -1.9729999 -1.9729999 -0.1623812 -0.1623812 -0.0182595 -0.0182595 0.1879341 0.1879341 0.3487561 0.3487561 0.4088420 0.4088420 0.4369500 0.4369500 0.5145637 0.5145637 0.5444870 0.5444870 0.5835260 0.5835260 0.6665234 0.6665234 0.7181374 0.7181374 0.8176221 0.8176221 0.9536281 0.9536281 1.1096430 1.1096430 1.1471922 1.1471922 1.2340472 1.2340472 1.3717427 1.3717427 1.5722153 1.5722153 1.6878033 1.6878033 1.8067982 1.8067982 1.8469622 1.8469622 1.9193767 1.9193767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31306 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9851477 -1.9851477 -1.9849078 -1.9849078 -1.9824291 -1.9824291 -1.9797597 -1.9797597 -1.9789756 -1.9789756 -1.9789154 -1.9789154 -1.9769561 -1.9769561 -1.9754884 -1.9754884 -1.9745134 -1.9745134 -1.9730004 -1.9730004 -0.1623234 -0.1623234 -0.0183610 -0.0183610 0.1878616 0.1878616 0.3489483 0.3489483 0.4086927 0.4086927 0.4369602 0.4369602 0.5147461 0.5147461 0.5445403 0.5445403 0.5835024 0.5835024 0.6665207 0.6665207 0.7179053 0.7179053 0.8176327 0.8176327 0.9541085 0.9541085 1.1102658 1.1102658 1.1467113 1.1467113 1.2333262 1.2333262 1.3709444 1.3709444 1.5722489 1.5722489 1.6884062 1.6884062 1.8072109 1.8072109 1.8468023 1.8468023 1.9195718 1.9195718 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31419 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9851473 -1.9851473 -1.9849083 -1.9849083 -1.9824292 -1.9824292 -1.9797596 -1.9797596 -1.9789758 -1.9789758 -1.9789155 -1.9789155 -1.9769560 -1.9769560 -1.9754881 -1.9754881 -1.9745132 -1.9745132 -1.9730010 -1.9730010 -0.1622658 -0.1622658 -0.0184622 -0.0184622 0.1877894 0.1877894 0.3491404 0.3491404 0.4085431 0.4085431 0.4369703 0.4369703 0.5149257 0.5149257 0.5445954 0.5445954 0.5834802 0.5834802 0.6665179 0.6665179 0.7176730 0.7176730 0.8176429 0.8176429 0.9545896 0.9545896 1.1108888 1.1108888 1.1462341 1.1462341 1.2326059 1.2326059 1.3701452 1.3701452 1.5722818 1.5722818 1.6890057 1.6890057 1.8076161 1.8076161 1.8466540 1.8466540 1.9197669 1.9197669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31532 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9851470 -1.9851470 -1.9849088 -1.9849088 -1.9824293 -1.9824293 -1.9797595 -1.9797595 -1.9789760 -1.9789760 -1.9789155 -1.9789155 -1.9769559 -1.9769559 -1.9754877 -1.9754877 -1.9745131 -1.9745131 -1.9730015 -1.9730015 -0.1622082 -0.1622082 -0.0185632 -0.0185632 0.1877176 0.1877176 0.3493326 0.3493326 0.4083933 0.4083933 0.4369804 0.4369804 0.5151027 0.5151027 0.5446523 0.5446523 0.5834595 0.5834595 0.6665150 0.6665150 0.7174407 0.7174407 0.8176529 0.8176529 0.9550712 0.9550712 1.1115121 1.1115121 1.1457608 1.1457608 1.2318864 1.2318864 1.3693452 1.3693452 1.5723141 1.5723141 1.6896017 1.6896017 1.8080131 1.8080131 1.8465179 1.8465179 1.9199622 1.9199622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31644 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851466 -1.9851466 -1.9849093 -1.9849093 -1.9824293 -1.9824293 -1.9797594 -1.9797594 -1.9789762 -1.9789762 -1.9789156 -1.9789156 -1.9769559 -1.9769559 -1.9754873 -1.9754873 -1.9745129 -1.9745129 -1.9730021 -1.9730021 -0.1621508 -0.1621508 -0.0186639 -0.0186639 0.1876463 0.1876463 0.3495248 0.3495248 0.4082433 0.4082433 0.4369904 0.4369904 0.5152769 0.5152769 0.5447110 0.5447110 0.5834401 0.5834401 0.6665120 0.6665120 0.7172083 0.7172083 0.8176626 0.8176626 0.9555534 0.9555534 1.1121353 1.1121353 1.1452913 1.1452913 1.2311678 1.2311678 1.3685444 1.3685444 1.5723457 1.5723457 1.6901943 1.6901943 1.8084014 1.8084014 1.8463947 1.8463947 1.9201575 1.9201575 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31757 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851463 -1.9851463 -1.9849098 -1.9849098 -1.9824294 -1.9824294 -1.9797593 -1.9797593 -1.9789764 -1.9789764 -1.9789157 -1.9789157 -1.9769558 -1.9769558 -1.9754870 -1.9754870 -1.9745128 -1.9745128 -1.9730026 -1.9730026 -0.1620934 -0.1620934 -0.0187645 -0.0187645 0.1875754 0.1875754 0.3497170 0.3497170 0.4080930 0.4080930 0.4370004 0.4370004 0.5154483 0.5154483 0.5447715 0.5447715 0.5834222 0.5834222 0.6665088 0.6665088 0.7169758 0.7169758 0.8176721 0.8176721 0.9560361 0.9560361 1.1127585 1.1127585 1.1448258 1.1448258 1.2304500 1.2304500 1.3677427 1.3677427 1.5723767 1.5723767 1.6907834 1.6907834 1.8087800 1.8087800 1.8462851 1.8462851 1.9203529 1.9203529 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31869 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851460 -1.9851460 -1.9849102 -1.9849102 -1.9824294 -1.9824294 -1.9797592 -1.9797592 -1.9789766 -1.9789766 -1.9789158 -1.9789158 -1.9769557 -1.9769557 -1.9754866 -1.9754866 -1.9745126 -1.9745126 -1.9730031 -1.9730031 -0.1620362 -0.1620362 -0.0188647 -0.0188647 0.1875049 0.1875049 0.3499092 0.3499092 0.4079425 0.4079425 0.4370104 0.4370104 0.5156170 0.5156170 0.5448338 0.5448338 0.5834058 0.5834058 0.6665056 0.6665056 0.7167433 0.7167433 0.8176813 0.8176813 0.9565193 0.9565193 1.1133815 1.1133815 1.1443645 1.1443645 1.2297331 1.2297331 1.3669401 1.3669401 1.5724071 1.5724071 1.6913691 1.6913691 1.8091483 1.8091483 1.8461899 1.8461899 1.9205485 1.9205485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31982 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851456 -1.9851456 -1.9849107 -1.9849107 -1.9824295 -1.9824295 -1.9797592 -1.9797592 -1.9789769 -1.9789769 -1.9789158 -1.9789158 -1.9769556 -1.9769556 -1.9754863 -1.9754863 -1.9745125 -1.9745125 -1.9730037 -1.9730037 -0.1619791 -0.1619791 -0.0189648 -0.0189648 0.1874349 0.1874349 0.3501013 0.3501013 0.4077917 0.4077917 0.4370204 0.4370204 0.5157829 0.5157829 0.5448979 0.5448979 0.5833908 0.5833908 0.6665022 0.6665022 0.7165106 0.7165106 0.8176902 0.8176902 0.9570029 0.9570029 1.1140041 1.1140041 1.1439075 1.1439075 1.2290171 1.2290171 1.3661368 1.3661368 1.5724368 1.5724368 1.6919514 1.6919514 1.8095056 1.8095056 1.8461096 1.8461096 1.9207442 1.9207442 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32095 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851453 -1.9851453 -1.9849112 -1.9849112 -1.9824295 -1.9824295 -1.9797591 -1.9797591 -1.9789771 -1.9789771 -1.9789159 -1.9789159 -1.9769555 -1.9769555 -1.9754859 -1.9754859 -1.9745123 -1.9745123 -1.9730042 -1.9730042 -0.1619221 -0.1619221 -0.0190646 -0.0190646 0.1873652 0.1873652 0.3502935 0.3502935 0.4076407 0.4076407 0.4370302 0.4370302 0.5159460 0.5159460 0.5449638 0.5449638 0.5833773 0.5833773 0.6664987 0.6664987 0.7162780 0.7162780 0.8176988 0.8176988 0.9574871 0.9574871 1.1146261 1.1146261 1.1434550 1.1434550 1.2283020 1.2283020 1.3653327 1.3653327 1.5724660 1.5724660 1.6925302 1.6925302 1.8098511 1.8098511 1.8460451 1.8460451 1.9209401 1.9209401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32207 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851449 -1.9851449 -1.9849117 -1.9849117 -1.9824296 -1.9824296 -1.9797590 -1.9797590 -1.9789773 -1.9789773 -1.9789160 -1.9789160 -1.9769555 -1.9769555 -1.9754856 -1.9754856 -1.9745122 -1.9745122 -1.9730048 -1.9730048 -0.1618652 -0.1618652 -0.0191641 -0.0191641 0.1872960 0.1872960 0.3504856 0.3504856 0.4074895 0.4074895 0.4370401 0.4370401 0.5161063 0.5161063 0.5450313 0.5450313 0.5833653 0.5833653 0.6664951 0.6664951 0.7160453 0.7160453 0.8177073 0.8177073 0.9579717 0.9579717 1.1152474 1.1152474 1.1430072 1.1430072 1.2275880 1.2275880 1.3645278 1.3645278 1.5724945 1.5724945 1.6931057 1.6931057 1.8101840 1.8101840 1.8459969 1.8459969 1.9211362 1.9211362 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32320 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851446 -1.9851446 -1.9849121 -1.9849121 -1.9824297 -1.9824297 -1.9797589 -1.9797589 -1.9789775 -1.9789775 -1.9789160 -1.9789160 -1.9769554 -1.9769554 -1.9754852 -1.9754852 -1.9745121 -1.9745121 -1.9730053 -1.9730053 -0.1618084 -0.1618084 -0.0192633 -0.0192633 0.1872272 0.1872272 0.3506777 0.3506777 0.4073380 0.4073380 0.4370499 0.4370499 0.5162638 0.5162638 0.5451006 0.5451006 0.5833549 0.5833549 0.6664914 0.6664914 0.7158125 0.7158125 0.8177154 0.8177154 0.9584567 0.9584567 1.1158677 1.1158677 1.1425643 1.1425643 1.2268749 1.2268749 1.3637222 1.3637222 1.5725225 1.5725225 1.6936778 1.6936778 1.8105036 1.8105036 1.8459659 1.8459659 1.9213326 1.9213326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32432 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851443 -1.9851443 -1.9849126 -1.9849126 -1.9824297 -1.9824297 -1.9797588 -1.9797588 -1.9789777 -1.9789777 -1.9789161 -1.9789161 -1.9769553 -1.9769553 -1.9754849 -1.9754849 -1.9745119 -1.9745119 -1.9730058 -1.9730058 -0.1617518 -0.1617518 -0.0193623 -0.0193623 0.1871588 0.1871588 0.3508699 0.3508699 0.4071863 0.4071863 0.4370597 0.4370597 0.5164185 0.5164185 0.5451715 0.5451715 0.5833460 0.5833460 0.6664875 0.6664875 0.7155798 0.7155798 0.8177234 0.8177234 0.9589422 0.9589422 1.1164868 1.1164868 1.1421265 1.1421265 1.2261628 1.2261628 1.3629158 1.3629158 1.5725499 1.5725499 1.6942466 1.6942466 1.8108091 1.8108091 1.8459526 1.8459526 1.9215292 1.9215292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32545 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851439 -1.9851439 -1.9849131 -1.9849131 -1.9824298 -1.9824298 -1.9797587 -1.9797587 -1.9789779 -1.9789779 -1.9789162 -1.9789162 -1.9769552 -1.9769552 -1.9754845 -1.9754845 -1.9745118 -1.9745118 -1.9730064 -1.9730064 -0.1616953 -0.1616953 -0.0194610 -0.0194610 0.1870909 0.1870909 0.3510620 0.3510620 0.4070344 0.4070344 0.4370694 0.4370694 0.5165704 0.5165704 0.5452441 0.5452441 0.5833387 0.5833387 0.6664835 0.6664835 0.7153470 0.7153470 0.8177310 0.8177310 0.9594280 0.9594280 1.1171042 1.1171042 1.1416943 1.1416943 1.2254518 1.2254518 1.3621086 1.3621086 1.5725768 1.5725768 1.6948120 1.6948120 1.8111000 1.8111000 1.8459577 1.8459577 1.9217262 1.9217262 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32658 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851436 -1.9851436 -1.9849135 -1.9849135 -1.9824298 -1.9824298 -1.9797586 -1.9797586 -1.9789781 -1.9789781 -1.9789163 -1.9789163 -1.9769551 -1.9769551 -1.9754842 -1.9754842 -1.9745116 -1.9745116 -1.9730069 -1.9730069 -0.1616389 -0.1616389 -0.0195594 -0.0195594 0.1870234 0.1870234 0.3512541 0.3512541 0.4068822 0.4068822 0.4370791 0.4370791 0.5167195 0.5167195 0.5453183 0.5453183 0.5833329 0.5833329 0.6664794 0.6664794 0.7151142 0.7151142 0.8177385 0.8177385 0.9599142 0.9599142 1.1177198 1.1177198 1.1412679 1.1412679 1.2247419 1.2247419 1.3613008 1.3613008 1.5726031 1.5726031 1.6953741 1.6953741 1.8113754 1.8113754 1.8459818 1.8459818 1.9219235 1.9219235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32770 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851432 -1.9851432 -1.9849140 -1.9849140 -1.9824299 -1.9824299 -1.9797585 -1.9797585 -1.9789783 -1.9789783 -1.9789163 -1.9789163 -1.9769550 -1.9769550 -1.9754838 -1.9754838 -1.9745115 -1.9745115 -1.9730074 -1.9730074 -0.1615827 -0.1615827 -0.0196575 -0.0196575 0.1869563 0.1869563 0.3514461 0.3514461 0.4067298 0.4067298 0.4370888 0.4370888 0.5168657 0.5168657 0.5453941 0.5453941 0.5833288 0.5833288 0.6664752 0.6664752 0.7148815 0.7148815 0.8177457 0.8177457 0.9604007 0.9604007 1.1183329 1.1183329 1.1408478 1.1408478 1.2240332 1.2240332 1.3604923 1.3604923 1.5726288 1.5726288 1.6959329 1.6959329 1.8116348 1.8116348 1.8460255 1.8460255 1.9221212 1.9221212 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32883 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851429 -1.9851429 -1.9849145 -1.9849145 -1.9824299 -1.9824299 -1.9797585 -1.9797585 -1.9789785 -1.9789785 -1.9789164 -1.9789164 -1.9769549 -1.9769549 -1.9754835 -1.9754835 -1.9745113 -1.9745113 -1.9730079 -1.9730079 -0.1615266 -0.1615266 -0.0197554 -0.0197554 0.1868896 0.1868896 0.3516382 0.3516382 0.4065772 0.4065772 0.4370984 0.4370984 0.5170092 0.5170092 0.5454715 0.5454715 0.5833263 0.5833263 0.6664709 0.6664709 0.7146487 0.7146487 0.8177527 0.8177527 0.9608875 0.9608875 1.1189432 1.1189432 1.1404345 1.1404345 1.2233255 1.2233255 1.3596831 1.3596831 1.5726540 1.5726540 1.6964884 1.6964884 1.8118776 1.8118776 1.8460893 1.8460893 1.9223194 1.9223194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32995 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851425 -1.9851425 -1.9849150 -1.9849150 -1.9824300 -1.9824300 -1.9797584 -1.9797584 -1.9789787 -1.9789787 -1.9789164 -1.9789164 -1.9769549 -1.9769549 -1.9754831 -1.9754831 -1.9745112 -1.9745112 -1.9730085 -1.9730085 -0.1614707 -0.1614707 -0.0198529 -0.0198529 0.1868234 0.1868234 0.3518302 0.3518302 0.4064243 0.4064243 0.4371079 0.4371079 0.5171499 0.5171499 0.5455503 0.5455503 0.5833254 0.5833254 0.6664664 0.6664664 0.7144160 0.7144160 0.8177595 0.8177595 0.9613746 0.9613746 1.1195500 1.1195500 1.1400285 1.1400285 1.2226191 1.2226191 1.3588732 1.3588732 1.5726787 1.5726787 1.6970406 1.6970406 1.8121032 1.8121032 1.8461737 1.8461737 1.9225180 1.9225180 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33108 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851422 -1.9851422 -1.9849154 -1.9849154 -1.9824300 -1.9824300 -1.9797583 -1.9797583 -1.9789789 -1.9789789 -1.9789165 -1.9789165 -1.9769548 -1.9769548 -1.9754828 -1.9754828 -1.9745110 -1.9745110 -1.9730090 -1.9730090 -0.1614149 -0.1614149 -0.0199502 -0.0199502 0.1867576 0.1867576 0.3520222 0.3520222 0.4062712 0.4062712 0.4371175 0.4371175 0.5172877 0.5172877 0.5456307 0.5456307 0.5833262 0.5833262 0.6664617 0.6664617 0.7141834 0.7141834 0.8177660 0.8177660 0.9618620 0.9618620 1.1201527 1.1201527 1.1396306 1.1396306 1.2219139 1.2219139 1.3580626 1.3580626 1.5727029 1.5727029 1.6975896 1.6975896 1.8123112 1.8123112 1.8462791 1.8462791 1.9227172 1.9227172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33221 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851418 -1.9851418 -1.9849159 -1.9849159 -1.9824301 -1.9824301 -1.9797582 -1.9797582 -1.9789791 -1.9789791 -1.9789166 -1.9789166 -1.9769547 -1.9769547 -1.9754824 -1.9754824 -1.9745109 -1.9745109 -1.9730095 -1.9730095 -0.1613592 -0.1613592 -0.0200471 -0.0200471 0.1866922 0.1866922 0.3522142 0.3522142 0.4061179 0.4061179 0.4371269 0.4371269 0.5174228 0.5174228 0.5457125 0.5457125 0.5833287 0.5833287 0.6664570 0.6664570 0.7139508 0.7139508 0.8177723 0.8177723 0.9623496 0.9623496 1.1207504 1.1207504 1.1392415 1.1392415 1.2212099 1.2212099 1.3572514 1.3572514 1.5727266 1.5727266 1.6981353 1.6981353 1.8125011 1.8125011 1.8464057 1.8464057 1.9229170 1.9229170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33333 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851415 -1.9851415 -1.9849164 -1.9849164 -1.9824301 -1.9824301 -1.9797581 -1.9797581 -1.9789793 -1.9789793 -1.9789166 -1.9789166 -1.9769546 -1.9769546 -1.9754821 -1.9754821 -1.9745107 -1.9745107 -1.9730100 -1.9730100 -0.1613037 -0.1613037 -0.0201437 -0.0201437 0.1866273 0.1866273 0.3524062 0.3524062 0.4059643 0.4059643 0.4371364 0.4371364 0.5175551 0.5175551 0.5457958 0.5457958 0.5833328 0.5833328 0.6664521 0.6664521 0.7137182 0.7137182 0.8177784 0.8177784 0.9628375 0.9628375 1.1213421 1.1213421 1.1388623 1.1388623 1.2205072 1.2205072 1.3564396 1.3564396 1.5727497 1.5727497 1.6986779 1.6986779 1.8126726 1.8126726 1.8465539 1.8465539 1.9231174 1.9231174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33446 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851411 -1.9851411 -1.9849168 -1.9849168 -1.9824302 -1.9824302 -1.9797580 -1.9797580 -1.9789794 -1.9789794 -1.9789167 -1.9789167 -1.9769545 -1.9769545 -1.9754817 -1.9754817 -1.9745106 -1.9745106 -1.9730105 -1.9730105 -0.1612484 -0.1612484 -0.0202400 -0.0202400 0.1865628 0.1865628 0.3525981 0.3525981 0.4058105 0.4058105 0.4371458 0.4371458 0.5176846 0.5176846 0.5458804 0.5458804 0.5833387 0.5833387 0.6664471 0.6664471 0.7134857 0.7134857 0.8177843 0.8177843 0.9633256 0.9633256 1.1219265 1.1219265 1.1384942 1.1384942 1.2198058 1.2198058 1.3556272 1.3556272 1.5727724 1.5727724 1.6992173 1.6992173 1.8128255 1.8128255 1.8467238 1.8467238 1.9233184 1.9233184 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33559 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851408 -1.9851408 -1.9849173 -1.9849173 -1.9824302 -1.9824302 -1.9797579 -1.9797579 -1.9789796 -1.9789796 -1.9789168 -1.9789168 -1.9769544 -1.9769544 -1.9754814 -1.9754814 -1.9745104 -1.9745104 -1.9730110 -1.9730110 -0.1611932 -0.1611932 -0.0203359 -0.0203359 0.1864987 0.1864987 0.3527900 0.3527900 0.4056565 0.4056565 0.4371551 0.4371551 0.5178114 0.5178114 0.5459663 0.5459663 0.5833463 0.5833463 0.6664419 0.6664419 0.7132534 0.7132534 0.8177900 0.8177900 0.9638138 0.9638138 1.1225023 1.1225023 1.1381387 1.1381387 1.2191058 1.2191058 1.3548141 1.3548141 1.5727946 1.5727946 1.6997536 1.6997536 1.8129595 1.8129595 1.8469156 1.8469156 1.9235203 1.9235203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33671 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851405 -1.9851405 -1.9849178 -1.9849178 -1.9824303 -1.9824303 -1.9797578 -1.9797578 -1.9789798 -1.9789798 -1.9789168 -1.9789168 -1.9769543 -1.9769543 -1.9754811 -1.9754811 -1.9745103 -1.9745103 -1.9730116 -1.9730116 -0.1611382 -0.1611382 -0.0204316 -0.0204316 0.1864350 0.1864350 0.3529819 0.3529819 0.4055022 0.4055022 0.4371644 0.4371644 0.5179355 0.5179355 0.5460536 0.5460536 0.5833556 0.5833556 0.6664366 0.6664366 0.7130211 0.7130211 0.8177955 0.8177955 0.9643022 0.9643022 1.1230675 1.1230675 1.1377975 1.1377975 1.2184072 1.2184072 1.3540005 1.3540005 1.5728164 1.5728164 1.7002867 1.7002867 1.8130746 1.8130746 1.8471292 1.8471292 1.9237229 1.9237229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33784 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851401 -1.9851401 -1.9849182 -1.9849182 -1.9824304 -1.9824304 -1.9797577 -1.9797577 -1.9789800 -1.9789800 -1.9789169 -1.9789169 -1.9769543 -1.9769543 -1.9754807 -1.9754807 -1.9745101 -1.9745101 -1.9730121 -1.9730121 -0.1610834 -0.1610834 -0.0205268 -0.0205268 0.1863718 0.1863718 0.3531738 0.3531738 0.4053477 0.4053477 0.4371737 0.4371737 0.5180568 0.5180568 0.5461420 0.5461420 0.5833667 0.5833667 0.6664312 0.6664312 0.7127889 0.7127889 0.8178008 0.8178008 0.9647907 0.9647907 1.1236199 1.1236199 1.1374730 1.1374730 1.2177101 1.2177101 1.3531863 1.3531863 1.5728376 1.5728376 1.7008167 1.7008167 1.8131707 1.8131707 1.8473645 1.8473645 1.9239264 1.9239264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33896 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851398 -1.9851398 -1.9849187 -1.9849187 -1.9824304 -1.9824304 -1.9797577 -1.9797577 -1.9789802 -1.9789802 -1.9789169 -1.9789169 -1.9769542 -1.9769542 -1.9754804 -1.9754804 -1.9745100 -1.9745100 -1.9730126 -1.9730126 -0.1610287 -0.1610287 -0.0206218 -0.0206218 0.1863090 0.1863090 0.3533656 0.3533656 0.4051930 0.4051930 0.4371829 0.4371829 0.5181754 0.5181754 0.5462317 0.5462317 0.5833796 0.5833796 0.6664256 0.6664256 0.7125569 0.7125569 0.8178059 0.8178059 0.9652793 0.9652793 1.1241568 1.1241568 1.1371677 1.1371677 1.2170144 1.2170144 1.3523715 1.3523715 1.5728584 1.5728584 1.7013437 1.7013437 1.8132479 1.8132479 1.8476215 1.8476215 1.9241309 1.9241309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34009 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851394 -1.9851394 -1.9849191 -1.9849191 -1.9824305 -1.9824305 -1.9797576 -1.9797576 -1.9789804 -1.9789804 -1.9789170 -1.9789170 -1.9769541 -1.9769541 -1.9754800 -1.9754800 -1.9745098 -1.9745098 -1.9730131 -1.9730131 -0.1609742 -0.1609742 -0.0207164 -0.0207164 0.1862467 0.1862467 0.3535574 0.3535574 0.4050381 0.4050381 0.4371921 0.4371921 0.5182914 0.5182914 0.5463225 0.5463225 0.5833942 0.5833942 0.6664199 0.6664199 0.7123250 0.7123250 0.8178108 0.8178108 0.9657680 0.9657680 1.1246749 1.1246749 1.1368851 1.1368851 1.2163202 1.2163202 1.3515562 1.3515562 1.5728788 1.5728788 1.7018676 1.7018676 1.8133063 1.8133063 1.8478999 1.8478999 1.9243363 1.9243363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34122 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851391 -1.9851391 -1.9849196 -1.9849196 -1.9824305 -1.9824305 -1.9797575 -1.9797575 -1.9789806 -1.9789806 -1.9789171 -1.9789171 -1.9769540 -1.9769540 -1.9754797 -1.9754797 -1.9745097 -1.9745097 -1.9730136 -1.9730136 -0.1609199 -0.1609199 -0.0208106 -0.0208106 0.1861848 0.1861848 0.3537492 0.3537492 0.4048829 0.4048829 0.4372012 0.4372012 0.5184047 0.5184047 0.5464144 0.5464144 0.5834107 0.5834107 0.6664140 0.6664140 0.7120932 0.7120932 0.8178155 0.8178155 0.9662567 0.9662567 1.1251701 1.1251701 1.1366292 1.1366292 1.2156276 1.2156276 1.3507404 1.3507404 1.5728987 1.5728987 1.7023885 1.7023885 1.8133462 1.8133462 1.8481993 1.8481993 1.9245428 1.9245428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34234 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851387 -1.9851387 -1.9849201 -1.9849201 -1.9824306 -1.9824306 -1.9797574 -1.9797574 -1.9789807 -1.9789807 -1.9789171 -1.9789171 -1.9769539 -1.9769539 -1.9754794 -1.9754794 -1.9745095 -1.9745095 -1.9730141 -1.9730141 -0.1608657 -0.1608657 -0.0209045 -0.0209045 0.1861233 0.1861233 0.3539409 0.3539409 0.4047275 0.4047275 0.4372103 0.4372103 0.5185153 0.5185153 0.5465073 0.5465073 0.5834290 0.5834290 0.6664080 0.6664080 0.7118617 0.7118617 0.8178201 0.8178201 0.9667454 0.9667454 1.1256375 1.1256375 1.1364049 1.1364049 1.2149365 1.2149365 1.3499240 1.3499240 1.5729182 1.5729182 1.7029064 1.7029064 1.8133678 1.8133678 1.8485194 1.8485194 1.9247504 1.9247504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34347 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851384 -1.9851384 -1.9849205 -1.9849205 -1.9824306 -1.9824306 -1.9797573 -1.9797573 -1.9789809 -1.9789809 -1.9789172 -1.9789172 -1.9769538 -1.9769538 -1.9754790 -1.9754790 -1.9745094 -1.9745094 -1.9730146 -1.9730146 -0.1608118 -0.1608118 -0.0209980 -0.0209980 0.1860622 0.1860622 0.3541326 0.3541326 0.4045719 0.4045719 0.4372193 0.4372193 0.5186234 0.5186234 0.5466012 0.5466012 0.5834491 0.5834491 0.6664018 0.6664018 0.7116303 0.7116303 0.8178244 0.8178244 0.9672342 0.9672342 1.1260713 1.1260713 1.1362180 1.1362180 1.2142472 1.2142472 1.3491071 1.3491071 1.5729372 1.5729372 1.7034213 1.7034213 1.8133715 1.8133715 1.8488597 1.8488597 1.9249592 1.9249592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34459 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851380 -1.9851380 -1.9849210 -1.9849210 -1.9824307 -1.9824307 -1.9797572 -1.9797572 -1.9789811 -1.9789811 -1.9789172 -1.9789172 -1.9769537 -1.9769537 -1.9754787 -1.9754787 -1.9745093 -1.9745093 -1.9730151 -1.9730151 -0.1607580 -0.1607580 -0.0210912 -0.0210912 0.1860016 0.1860016 0.3543243 0.3543243 0.4044160 0.4044160 0.4372283 0.4372283 0.5187289 0.5187289 0.5466961 0.5466961 0.5834710 0.5834710 0.6663954 0.6663954 0.7113991 0.7113991 0.8178286 0.8178286 0.9677229 0.9677229 1.1264650 1.1264650 1.1360748 1.1360748 1.2135595 1.2135595 1.3482897 1.3482897 1.5729559 1.5729559 1.7039333 1.7039333 1.8133576 1.8133576 1.8492197 1.8492197 1.9251694 1.9251694 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34572 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851377 -1.9851377 -1.9849214 -1.9849214 -1.9824307 -1.9824307 -1.9797571 -1.9797571 -1.9789813 -1.9789813 -1.9789173 -1.9789173 -1.9769536 -1.9769536 -1.9754784 -1.9754784 -1.9745091 -1.9745091 -1.9730156 -1.9730156 -0.1607044 -0.1607044 -0.0211839 -0.0211839 0.1859414 0.1859414 0.3545159 0.3545159 0.4042600 0.4042600 0.4372372 0.4372372 0.5188318 0.5188318 0.5467919 0.5467919 0.5834948 0.5834948 0.6663890 0.6663890 0.7111681 0.7111681 0.8178326 0.8178326 0.9682116 0.9682116 1.1268116 1.1268116 1.1359825 1.1359825 1.2128735 1.2128735 1.3474719 1.3474719 1.5729741 1.5729741 1.7044425 1.7044425 1.8133266 1.8133266 1.8495989 1.8495989 1.9253808 1.9253808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34685 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851373 -1.9851373 -1.9849219 -1.9849219 -1.9824308 -1.9824308 -1.9797570 -1.9797570 -1.9789815 -1.9789815 -1.9789173 -1.9789173 -1.9769535 -1.9769535 -1.9754781 -1.9754781 -1.9745090 -1.9745090 -1.9730161 -1.9730161 -0.1606510 -0.1606510 -0.0212763 -0.0212763 0.1858817 0.1858817 0.3547075 0.3547075 0.4041037 0.4041037 0.4372461 0.4372461 0.5189321 0.5189321 0.5468885 0.5468885 0.5835205 0.5835205 0.6663823 0.6663823 0.7109373 0.7109373 0.8178364 0.8178364 0.9687001 0.9687001 1.1271042 1.1271042 1.1359479 1.1359479 1.2121894 1.2121894 1.3466535 1.3466535 1.5729919 1.5729919 1.7049487 1.7049487 1.8132790 1.8132790 1.8499967 1.8499967 1.9255937 1.9255937 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34797 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851370 -1.9851370 -1.9849223 -1.9849223 -1.9824308 -1.9824308 -1.9797569 -1.9797569 -1.9789816 -1.9789816 -1.9789174 -1.9789174 -1.9769534 -1.9769534 -1.9754777 -1.9754777 -1.9745088 -1.9745088 -1.9730166 -1.9730166 -0.1605978 -0.1605978 -0.0213683 -0.0213683 0.1858224 0.1858224 0.3548990 0.3548990 0.4039472 0.4039472 0.4372550 0.4372550 0.5190300 0.5190300 0.5469858 0.5469858 0.5835480 0.5835480 0.6663755 0.6663755 0.7107067 0.7107067 0.8178400 0.8178400 0.9691886 0.9691886 1.1273369 1.1273369 1.1359769 1.1359769 1.2115071 1.2115071 1.3458347 1.3458347 1.5730093 1.5730093 1.7054521 1.7054521 1.8132154 1.8132154 1.8504124 1.8504124 1.9258081 1.9258081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34910 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851366 -1.9851366 -1.9849228 -1.9849228 -1.9824309 -1.9824309 -1.9797568 -1.9797568 -1.9789818 -1.9789818 -1.9789174 -1.9789174 -1.9769533 -1.9769533 -1.9754774 -1.9754774 -1.9745087 -1.9745087 -1.9730170 -1.9730170 -0.1605449 -0.1605449 -0.0214599 -0.0214599 0.1857635 0.1857635 0.3550905 0.3550905 0.4037904 0.4037904 0.4372637 0.4372637 0.5191254 0.5191254 0.5470839 0.5470839 0.5835774 0.5835774 0.6663686 0.6663686 0.7104765 0.7104765 0.8178435 0.8178435 0.9696769 0.9696769 1.1275057 1.1275057 1.1360735 1.1360735 1.2108266 1.2108266 1.3450155 1.3450155 1.5730264 1.5730264 1.7059527 1.7059527 1.8131361 1.8131361 1.8508453 1.8508453 1.9260241 1.9260241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35023 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851363 -1.9851363 -1.9849232 -1.9849232 -1.9824309 -1.9824309 -1.9797568 -1.9797568 -1.9789820 -1.9789820 -1.9789175 -1.9789175 -1.9769533 -1.9769533 -1.9754771 -1.9754771 -1.9745085 -1.9745085 -1.9730175 -1.9730175 -0.1604921 -0.1604921 -0.0215511 -0.0215511 0.1857051 0.1857051 0.3552820 0.3552820 0.4036335 0.4036335 0.4372725 0.4372725 0.5192184 0.5192184 0.5471826 0.5471826 0.5836088 0.5836088 0.6663615 0.6663615 0.7102464 0.7102464 0.8178468 0.8178468 0.9701651 0.9701651 1.1276093 1.1276093 1.1362389 1.1362389 1.2101482 1.2101482 1.3441958 1.3441958 1.5730430 1.5730430 1.7064505 1.7064505 1.8130419 1.8130419 1.8512948 1.8512948 1.9262418 1.9262418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35135 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851359 -1.9851359 -1.9849237 -1.9849237 -1.9824309 -1.9824309 -1.9797567 -1.9797567 -1.9789821 -1.9789821 -1.9789175 -1.9789175 -1.9769532 -1.9769532 -1.9754768 -1.9754768 -1.9745084 -1.9745084 -1.9730180 -1.9730180 -0.1604395 -0.1604395 -0.0216419 -0.0216419 0.1856471 0.1856471 0.3554734 0.3554734 0.4034763 0.4034763 0.4372812 0.4372812 0.5193089 0.5193089 0.5472820 0.5472820 0.5836420 0.5836420 0.6663542 0.6663542 0.7100167 0.7100167 0.8178500 0.8178500 0.9706530 0.9706530 1.1276496 1.1276496 1.1364712 1.1364712 1.2094717 1.2094717 1.3433757 1.3433757 1.5730593 1.5730593 1.7069455 1.7069455 1.8129333 1.8129333 1.8517601 1.8517601 1.9264613 1.9264613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35248 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851356 -1.9851356 -1.9849241 -1.9849241 -1.9824310 -1.9824310 -1.9797566 -1.9797566 -1.9789823 -1.9789823 -1.9789176 -1.9789176 -1.9769531 -1.9769531 -1.9754764 -1.9754764 -1.9745082 -1.9745082 -1.9730185 -1.9730185 -0.1603872 -0.1603872 -0.0217323 -0.0217323 0.1855895 0.1855895 0.3556648 0.3556648 0.4033189 0.4033189 0.4372898 0.4372898 0.5193971 0.5193971 0.5473819 0.5473819 0.5836771 0.5836771 0.6663468 0.6663468 0.7097873 0.7097873 0.8178530 0.8178530 0.9711407 0.9711407 1.1276311 1.1276311 1.1367659 1.1367659 1.2087973 1.2087973 1.3425552 1.3425552 1.5730752 1.5730752 1.7074378 1.7074378 1.8128108 1.8128108 1.8522405 1.8522405 1.9266826 1.9266826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3074.561 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35360 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851352 -1.9851352 -1.9849246 -1.9849246 -1.9824310 -1.9824310 -1.9797565 -1.9797565 -1.9789825 -1.9789825 -1.9789176 -1.9789176 -1.9769530 -1.9769530 -1.9754761 -1.9754761 -1.9745081 -1.9745081 -1.9730190 -1.9730190 -0.1603350 -0.1603350 -0.0218223 -0.0218223 0.1855324 0.1855324 0.3558561 0.3558561 0.4031613 0.4031613 0.4372984 0.4372984 0.5194829 0.5194829 0.5474823 0.5474823 0.5837142 0.5837142 0.6663392 0.6663392 0.7095581 0.7095581 0.8178559 0.8178559 0.9716282 0.9716282 1.1275601 1.1275601 1.1371165 1.1371165 1.2081250 1.2081250 1.3417343 1.3417343 1.5730908 1.5730908 1.7079275 1.7079275 1.8126752 1.8126752 1.8527353 1.8527353 1.9269059 1.9269059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35473 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851349 -1.9851349 -1.9849250 -1.9849250 -1.9824311 -1.9824311 -1.9797564 -1.9797564 -1.9789826 -1.9789826 -1.9789177 -1.9789177 -1.9769529 -1.9769529 -1.9754758 -1.9754758 -1.9745079 -1.9745079 -1.9730194 -1.9730194 -0.1602831 -0.1602831 -0.0219119 -0.0219119 0.1854757 0.1854757 0.3560474 0.3560474 0.4030035 0.4030035 0.4373070 0.4373070 0.5195664 0.5195664 0.5475831 0.5475831 0.5837532 0.5837532 0.6663314 0.6663314 0.7093293 0.7093293 0.8178586 0.8178586 0.9721154 0.9721154 1.1274440 1.1274440 1.1375159 1.1375159 1.2074549 1.2074549 1.3409130 1.3409130 1.5731059 1.5731059 1.7084144 1.7084144 1.8125269 1.8125269 1.8532438 1.8532438 1.9271313 1.9271313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35586 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851345 -1.9851345 -1.9849255 -1.9849255 -1.9824311 -1.9824311 -1.9797563 -1.9797563 -1.9789828 -1.9789828 -1.9789177 -1.9789177 -1.9769528 -1.9769528 -1.9754755 -1.9754755 -1.9745078 -1.9745078 -1.9730199 -1.9730199 -0.1602314 -0.1602314 -0.0220010 -0.0220010 0.1854195 0.1854195 0.3562387 0.3562387 0.4028455 0.4028455 0.4373154 0.4373154 0.5196477 0.5196477 0.5476843 0.5476843 0.5837941 0.5837941 0.6663235 0.6663235 0.7091009 0.7091009 0.8178611 0.8178611 0.9726022 0.9726022 1.1272897 1.1272897 1.1379569 1.1379569 1.2067871 1.2067871 1.3400913 1.3400913 1.5731208 1.5731208 1.7088988 1.7088988 1.8123665 1.8123665 1.8537653 1.8537653 1.9273588 1.9273588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35698 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851342 -1.9851342 -1.9849259 -1.9849259 -1.9824312 -1.9824312 -1.9797562 -1.9797562 -1.9789830 -1.9789830 -1.9789178 -1.9789178 -1.9769527 -1.9769527 -1.9754752 -1.9754752 -1.9745076 -1.9745076 -1.9730204 -1.9730204 -0.1601799 -0.1601799 -0.0220897 -0.0220897 0.1853637 0.1853637 0.3564298 0.3564298 0.4026872 0.4026872 0.4373239 0.4373239 0.5197267 0.5197267 0.5477859 0.5477859 0.5838370 0.5838370 0.6663154 0.6663154 0.7088728 0.7088728 0.8178635 0.8178635 0.9730887 0.9730887 1.1271041 1.1271041 1.1384327 1.1384327 1.2061216 1.2061216 1.3392693 1.3392693 1.5731353 1.5731353 1.7093805 1.7093805 1.8121946 1.8121946 1.8542990 1.8542990 1.9275886 1.9275886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35811 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851338 -1.9851338 -1.9849263 -1.9849263 -1.9824312 -1.9824312 -1.9797561 -1.9797561 -1.9789831 -1.9789831 -1.9789178 -1.9789178 -1.9769526 -1.9769526 -1.9754748 -1.9754748 -1.9745075 -1.9745075 -1.9730209 -1.9730209 -0.1601287 -0.1601287 -0.0221780 -0.0221780 0.1853083 0.1853083 0.3566210 0.3566210 0.4025287 0.4025287 0.4373323 0.4373323 0.5198035 0.5198035 0.5478877 0.5478877 0.5838818 0.5838818 0.6663071 0.6663071 0.7086451 0.7086451 0.8178658 0.8178658 0.9735749 0.9735749 1.1268929 1.1268929 1.1389375 1.1389375 1.2054586 1.2054586 1.3384469 1.3384469 1.5731494 1.5731494 1.7098597 1.7098597 1.8120118 1.8120118 1.8548442 1.8548442 1.9278207 1.9278207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35923 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851335 -1.9851335 -1.9849268 -1.9849268 -1.9824313 -1.9824313 -1.9797560 -1.9797560 -1.9789833 -1.9789833 -1.9789179 -1.9789179 -1.9769525 -1.9769525 -1.9754745 -1.9754745 -1.9745073 -1.9745073 -1.9730213 -1.9730213 -0.1600776 -0.1600776 -0.0222658 -0.0222658 0.1852534 0.1852534 0.3568121 0.3568121 0.4023701 0.4023701 0.4373406 0.4373406 0.5198781 0.5198781 0.5479897 0.5479897 0.5839285 0.5839285 0.6662987 0.6662987 0.7084178 0.7084178 0.8178679 0.8178679 0.9740606 0.9740606 1.1266609 1.1266609 1.1394664 1.1394664 1.2047980 1.2047980 1.3376242 1.3376242 1.5731632 1.5731632 1.7103363 1.7103363 1.8118186 1.8118186 1.8554002 1.8554002 1.9280553 1.9280553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36036 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850887 -1.9850887 -1.9849210 -1.9849210 -1.9824174 -1.9824174 -1.9797426 -1.9797426 -1.9789675 -1.9789675 -1.9789088 -1.9789088 -1.9769371 -1.9769371 -1.9754722 -1.9754722 -1.9744987 -1.9744987 -1.9730198 -1.9730198 -0.1600269 -0.1600269 -0.0223529 -0.0223529 0.1851991 0.1851991 0.3570033 0.3570033 0.4022121 0.4022121 0.4373490 0.4373490 0.5199512 0.5199512 0.5480919 0.5480919 0.5839782 0.5839782 0.6662909 0.6662909 0.7081958 0.7081958 0.8178751 0.8178751 0.9745461 0.9745461 1.1264134 1.1264134 1.1400162 1.1400162 1.2041401 1.2041401 1.3368019 1.3368019 1.5731776 1.5731776 1.7108185 1.7108185 1.8116216 1.8116216 1.8559670 1.8559670 1.9283005 1.9283005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36149 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850883 -1.9850883 -1.9849216 -1.9849216 -1.9824174 -1.9824174 -1.9797425 -1.9797425 -1.9789677 -1.9789677 -1.9789089 -1.9789089 -1.9769370 -1.9769370 -1.9754719 -1.9754719 -1.9744985 -1.9744985 -1.9730203 -1.9730203 -0.1599763 -0.1599763 -0.0224398 -0.0224398 0.1851450 0.1851450 0.3571943 0.3571943 0.4020530 0.4020530 0.4373572 0.4373572 0.5200216 0.5200216 0.5481942 0.5481942 0.5840289 0.5840289 0.6662821 0.6662821 0.7079693 0.7079693 0.8178770 0.8178770 0.9750309 0.9750309 1.1261515 1.1261515 1.1405815 1.1405815 1.2034847 1.2034847 1.3359786 1.3359786 1.5731907 1.5731907 1.7112902 1.7112902 1.8114091 1.8114091 1.8565427 1.8565427 1.9285404 1.9285404 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36261 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850880 -1.9850880 -1.9849221 -1.9849221 -1.9824174 -1.9824174 -1.9797425 -1.9797425 -1.9789678 -1.9789678 -1.9789089 -1.9789089 -1.9769370 -1.9769370 -1.9754716 -1.9754716 -1.9744984 -1.9744984 -1.9730207 -1.9730207 -0.1599260 -0.1599260 -0.0225263 -0.0225263 0.1850914 0.1850914 0.3573852 0.3573852 0.4018937 0.4018937 0.4373654 0.4373654 0.5200900 0.5200900 0.5482965 0.5482965 0.5840814 0.5840814 0.6662732 0.6662732 0.7077433 0.7077433 0.8178787 0.8178787 0.9755152 0.9755152 1.1258791 1.1258791 1.1411606 1.1411606 1.2028321 1.2028321 1.3351549 1.3351549 1.5732036 1.5732036 1.7117594 1.7117594 1.8111878 1.8111878 1.8571272 1.8571272 1.9287832 1.9287832 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36374 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850876 -1.9850876 -1.9849226 -1.9849226 -1.9824174 -1.9824174 -1.9797424 -1.9797424 -1.9789680 -1.9789680 -1.9789090 -1.9789090 -1.9769369 -1.9769369 -1.9754713 -1.9754713 -1.9744982 -1.9744982 -1.9730212 -1.9730212 -0.1598760 -0.1598760 -0.0226123 -0.0226123 0.1850383 0.1850383 0.3575761 0.3575761 0.4017342 0.4017342 0.4373735 0.4373735 0.5201563 0.5201563 0.5483987 0.5483987 0.5841359 0.5841359 0.6662640 0.6662640 0.7075177 0.7075177 0.8178803 0.8178803 0.9759989 0.9759989 1.1255983 1.1255983 1.1417512 1.1417512 1.2021823 1.2021823 1.3343309 1.3343309 1.5732162 1.5732162 1.7122263 1.7122263 1.8109581 1.8109581 1.8577199 1.8577199 1.9290288 1.9290288 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7930.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36486 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850872 -1.9850872 -1.9849231 -1.9849231 -1.9824174 -1.9824174 -1.9797423 -1.9797423 -1.9789681 -1.9789681 -1.9789091 -1.9789091 -1.9769368 -1.9769368 -1.9754710 -1.9754710 -1.9744980 -1.9744980 -1.9730216 -1.9730216 -0.1598262 -0.1598262 -0.0226978 -0.0226978 0.1849855 0.1849855 0.3577669 0.3577669 0.4015745 0.4015745 0.4373816 0.4373816 0.5202207 0.5202207 0.5485009 0.5485009 0.5841924 0.5841924 0.6662547 0.6662547 0.7072927 0.7072927 0.8178818 0.8178818 0.9764821 0.9764821 1.1253110 1.1253110 1.1423514 1.1423514 1.2015355 1.2015355 1.3335067 1.3335067 1.5732284 1.5732284 1.7126907 1.7126907 1.8107204 1.8107204 1.8583202 1.8583202 1.9292775 1.9292775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36599 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850868 -1.9850868 -1.9849236 -1.9849236 -1.9824174 -1.9824174 -1.9797422 -1.9797422 -1.9789683 -1.9789683 -1.9789091 -1.9789091 -1.9769368 -1.9769368 -1.9754707 -1.9754707 -1.9744978 -1.9744978 -1.9730221 -1.9730221 -0.1597766 -0.1597766 -0.0227829 -0.0227829 0.1849332 0.1849332 0.3579576 0.3579576 0.4014145 0.4014145 0.4373896 0.4373896 0.5202831 0.5202831 0.5486030 0.5486030 0.5842508 0.5842508 0.6662452 0.6662452 0.7070681 0.7070681 0.8178831 0.8178831 0.9769646 0.9769646 1.1250187 1.1250187 1.1429596 1.1429596 1.2008917 1.2008917 1.3326822 1.3326822 1.5732404 1.5732404 1.7131528 1.7131528 1.8104752 1.8104752 1.8589274 1.8589274 1.9295293 1.9295293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36712 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850864 -1.9850864 -1.9849241 -1.9849241 -1.9824174 -1.9824174 -1.9797421 -1.9797421 -1.9789684 -1.9789684 -1.9789092 -1.9789092 -1.9769367 -1.9769367 -1.9754704 -1.9754704 -1.9744977 -1.9744977 -1.9730225 -1.9730225 -0.1597273 -0.1597273 -0.0228675 -0.0228675 0.1848814 0.1848814 0.3581483 0.3581483 0.4012544 0.4012544 0.4373976 0.4373976 0.5203436 0.5203436 0.5487049 0.5487049 0.5843111 0.5843111 0.6662355 0.6662355 0.7068441 0.7068441 0.8178844 0.8178844 0.9774465 0.9774465 1.1247224 1.1247224 1.1435746 1.1435746 1.2002512 1.2002512 1.3318574 1.3318574 1.5732520 1.5732520 1.7136125 1.7136125 1.8102229 1.8102229 1.8595411 1.8595411 1.9297845 1.9297845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36824 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850860 -1.9850860 -1.9849246 -1.9849246 -1.9824174 -1.9824174 -1.9797420 -1.9797420 -1.9789686 -1.9789686 -1.9789092 -1.9789092 -1.9769366 -1.9769366 -1.9754701 -1.9754701 -1.9744975 -1.9744975 -1.9730229 -1.9730229 -0.1596783 -0.1596783 -0.0229516 -0.0229516 0.1848300 0.1848300 0.3583390 0.3583390 0.4010941 0.4010941 0.4374055 0.4374055 0.5204023 0.5204023 0.5488066 0.5488066 0.5843733 0.5843733 0.6662257 0.6662257 0.7066206 0.7066206 0.8178855 0.8178855 0.9779277 0.9779277 1.1244234 1.1244234 1.1441953 1.1441953 1.1996139 1.1996139 1.3310323 1.3310323 1.5732634 1.5732634 1.7140700 1.7140700 1.8099639 1.8099639 1.8601605 1.8601605 1.9300430 1.9300430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36937 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850856 -1.9850856 -1.9849251 -1.9849251 -1.9824174 -1.9824174 -1.9797419 -1.9797419 -1.9789687 -1.9789687 -1.9789093 -1.9789093 -1.9769365 -1.9769365 -1.9754698 -1.9754698 -1.9744973 -1.9744973 -1.9730234 -1.9730234 -0.1596295 -0.1596295 -0.0230352 -0.0230352 0.1847790 0.1847790 0.3585295 0.3585295 0.4009336 0.4009336 0.4374134 0.4374134 0.5204591 0.5204591 0.5489079 0.5489079 0.5844375 0.5844375 0.6662156 0.6662156 0.7063977 0.7063977 0.8178865 0.8178865 0.9784082 0.9784082 1.1241223 1.1241223 1.1448207 1.1448207 1.1989800 1.1989800 1.3302071 1.3302071 1.5732745 1.5732745 1.7145251 1.7145251 1.8096986 1.8096986 1.8607853 1.8607853 1.9303052 1.9303052 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37050 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850852 -1.9850852 -1.9849256 -1.9849256 -1.9824174 -1.9824174 -1.9797418 -1.9797418 -1.9789688 -1.9789688 -1.9789093 -1.9789093 -1.9769365 -1.9769365 -1.9754695 -1.9754695 -1.9744972 -1.9744972 -1.9730238 -1.9730238 -0.1595810 -0.1595810 -0.0231184 -0.0231184 0.1847285 0.1847285 0.3587200 0.3587200 0.4007729 0.4007729 0.4374212 0.4374212 0.5205141 0.5205141 0.5490090 0.5490090 0.5845036 0.5845036 0.6662054 0.6662054 0.7061753 0.7061753 0.8178875 0.8178875 0.9788879 0.9788879 1.1238199 1.1238199 1.1454501 1.1454501 1.1983498 1.1983498 1.3293816 1.3293816 1.5732853 1.5732853 1.7149781 1.7149781 1.8094273 1.8094273 1.8614147 1.8614147 1.9305710 1.9305710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37162 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850848 -1.9850848 -1.9849261 -1.9849261 -1.9824174 -1.9824174 -1.9797418 -1.9797418 -1.9789690 -1.9789690 -1.9789094 -1.9789094 -1.9769364 -1.9769364 -1.9754693 -1.9754693 -1.9744970 -1.9744970 -1.9730242 -1.9730242 -0.1595328 -0.1595328 -0.0232010 -0.0232010 0.1846784 0.1846784 0.3589104 0.3589104 0.4006119 0.4006119 0.4374289 0.4374289 0.5205674 0.5205674 0.5491097 0.5491097 0.5845715 0.5845715 0.6661950 0.6661950 0.7059536 0.7059536 0.8178883 0.8178883 0.9793668 0.9793668 1.1235167 1.1235167 1.1460827 1.1460827 1.1977232 1.1977232 1.3285559 1.3285559 1.5732959 1.5732959 1.7154288 1.7154288 1.8091503 1.8091503 1.8620484 1.8620484 1.9308406 1.9308406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37275 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850844 -1.9850844 -1.9849266 -1.9849266 -1.9824174 -1.9824174 -1.9797417 -1.9797417 -1.9789691 -1.9789691 -1.9789095 -1.9789095 -1.9769363 -1.9769363 -1.9754690 -1.9754690 -1.9744968 -1.9744968 -1.9730247 -1.9730247 -0.1594848 -0.1594848 -0.0232831 -0.0232831 0.1846288 0.1846288 0.3591008 0.3591008 0.4004508 0.4004508 0.4374366 0.4374366 0.5206190 0.5206190 0.5492099 0.5492099 0.5846414 0.5846414 0.6661844 0.6661844 0.7057325 0.7057325 0.8178890 0.8178890 0.9798449 0.9798449 1.1232132 1.1232132 1.1467179 1.1467179 1.1971006 1.1971006 1.3277300 1.3277300 1.5733061 1.5733061 1.7158773 1.7158773 1.8088680 1.8088680 1.8626858 1.8626858 1.9311141 1.9311141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37387 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850840 -1.9850840 -1.9849271 -1.9849271 -1.9824174 -1.9824174 -1.9797416 -1.9797416 -1.9789692 -1.9789692 -1.9789095 -1.9789095 -1.9769362 -1.9769362 -1.9754687 -1.9754687 -1.9744967 -1.9744967 -1.9730251 -1.9730251 -0.1594371 -0.1594371 -0.0233647 -0.0233647 0.1845796 0.1845796 0.3592911 0.3592911 0.4002895 0.4002895 0.4374442 0.4374442 0.5206689 0.5206689 0.5493097 0.5493097 0.5847131 0.5847131 0.6661736 0.6661736 0.7055120 0.7055120 0.8178896 0.8178896 0.9803221 0.9803221 1.1229100 1.1229100 1.1473552 1.1473552 1.1964820 1.1964820 1.3269039 1.3269039 1.5733162 1.5733162 1.7163237 1.7163237 1.8085807 1.8085807 1.8633264 1.8633264 1.9313918 1.9313918 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37500 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850836 -1.9850836 -1.9849276 -1.9849276 -1.9824174 -1.9824174 -1.9797415 -1.9797415 -1.9789694 -1.9789694 -1.9789096 -1.9789096 -1.9769362 -1.9769362 -1.9754684 -1.9754684 -1.9744965 -1.9744965 -1.9730255 -1.9730255 -0.1593897 -0.1593897 -0.0234458 -0.0234458 0.1845308 0.1845308 0.3594813 0.3594813 0.4001280 0.4001280 0.4374518 0.4374518 0.5207172 0.5207172 0.5494089 0.5494089 0.5847866 0.5847866 0.6661626 0.6661626 0.7052922 0.7052922 0.8178901 0.8178901 0.9807984 0.9807984 1.1226072 1.1226072 1.1479941 1.1479941 1.1958678 1.1958678 1.3260776 1.3260776 1.5733259 1.5733259 1.7167680 1.7167680 1.8082886 1.8082886 1.8639698 1.8639698 1.9316737 1.9316737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37613 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850832 -1.9850832 -1.9849281 -1.9849281 -1.9824174 -1.9824174 -1.9797414 -1.9797414 -1.9789695 -1.9789695 -1.9789096 -1.9789096 -1.9769361 -1.9769361 -1.9754681 -1.9754681 -1.9744963 -1.9744963 -1.9730259 -1.9730259 -0.1593426 -0.1593426 -0.0235264 -0.0235264 0.1844825 0.1844825 0.3596715 0.3596715 0.3999663 0.3999663 0.4374594 0.4374594 0.5207639 0.5207639 0.5495076 0.5495076 0.5848621 0.5848621 0.6661515 0.6661515 0.7050731 0.7050731 0.8178905 0.8178905 0.9812738 0.9812738 1.1223052 1.1223052 1.1486341 1.1486341 1.1952580 1.1952580 1.3252511 1.3252511 1.5733354 1.5733354 1.7172101 1.7172101 1.8079921 1.8079921 1.8646154 1.8646154 1.9319599 1.9319599 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37725 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850828 -1.9850828 -1.9849286 -1.9849286 -1.9824174 -1.9824174 -1.9797413 -1.9797413 -1.9789696 -1.9789696 -1.9789097 -1.9789097 -1.9769360 -1.9769360 -1.9754679 -1.9754679 -1.9744962 -1.9744962 -1.9730263 -1.9730263 -0.1592958 -0.1592958 -0.0236065 -0.0236065 0.1844346 0.1844346 0.3598615 0.3598615 0.3998045 0.3998045 0.4374668 0.4374668 0.5208090 0.5208090 0.5496057 0.5496057 0.5849393 0.5849393 0.6661401 0.6661401 0.7048546 0.7048546 0.8178908 0.8178908 0.9817481 0.9817481 1.1220043 1.1220043 1.1492747 1.1492747 1.1946530 1.1946530 1.3244245 1.3244245 1.5733447 1.5733447 1.7176502 1.7176502 1.8076914 1.8076914 1.8652629 1.8652629 1.9322507 1.9322507 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37838 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850824 -1.9850824 -1.9849291 -1.9849291 -1.9824174 -1.9824174 -1.9797412 -1.9797412 -1.9789698 -1.9789698 -1.9789097 -1.9789097 -1.9769359 -1.9769359 -1.9754676 -1.9754676 -1.9744960 -1.9744960 -1.9730267 -1.9730267 -0.1592492 -0.1592492 -0.0236860 -0.0236860 0.1843871 0.1843871 0.3600515 0.3600515 0.3996424 0.3996424 0.4374742 0.4374742 0.5208526 0.5208526 0.5497031 0.5497031 0.5850184 0.5850184 0.6661285 0.6661285 0.7046369 0.7046369 0.8178910 0.8178910 0.9822214 0.9822214 1.1217047 1.1217047 1.1499155 1.1499155 1.1940529 1.1940529 1.3235977 1.3235977 1.5733538 1.5733538 1.7180882 1.7180882 1.8073867 1.8073867 1.8659117 1.8659117 1.9325462 1.9325462 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 100.123790025711 Maximum CPU time: 94.2200000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37950 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850820 -1.9850820 -1.9849296 -1.9849296 -1.9824173 -1.9824173 -1.9797411 -1.9797411 -1.9789699 -1.9789699 -1.9789098 -1.9789098 -1.9769359 -1.9769359 -1.9754673 -1.9754673 -1.9744958 -1.9744958 -1.9730271 -1.9730271 -0.1592030 -0.1592030 -0.0237650 -0.0237650 0.1843402 0.1843402 0.3602414 0.3602414 0.3994801 0.3994801 0.4374816 0.4374816 0.5208947 0.5208947 0.5497998 0.5497998 0.5850992 0.5850992 0.6661168 0.6661168 0.7044200 0.7044200 0.8178911 0.8178911 0.9826937 0.9826937 1.1214066 1.1214066 1.1505561 1.1505561 1.1934580 1.1934580 1.3227708 1.3227708 1.5733626 1.5733626 1.7185243 1.7185243 1.8070782 1.8070782 1.8665615 1.8665615 1.9328464 1.9328464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38063 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850817 -1.9850817 -1.9849300 -1.9849300 -1.9824173 -1.9824173 -1.9797411 -1.9797411 -1.9789700 -1.9789700 -1.9789098 -1.9789098 -1.9769358 -1.9769358 -1.9754670 -1.9754670 -1.9744957 -1.9744957 -1.9730276 -1.9730276 -0.1591570 -0.1591570 -0.0238435 -0.0238435 0.1842936 0.1842936 0.3604313 0.3604313 0.3993177 0.3993177 0.4374889 0.4374889 0.5209353 0.5209353 0.5498959 0.5498959 0.5851818 0.5851818 0.6661049 0.6661049 0.7042038 0.7042038 0.8178912 0.8178912 0.9831648 0.9831648 1.1211102 1.1211102 1.1511960 1.1511960 1.1928688 1.1928688 1.3219437 1.3219437 1.5733711 1.5733711 1.7189583 1.7189583 1.8067663 1.8067663 1.8672118 1.8672118 1.9331516 1.9331516 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38176 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850813 -1.9850813 -1.9849305 -1.9849305 -1.9824173 -1.9824173 -1.9797410 -1.9797410 -1.9789701 -1.9789701 -1.9789099 -1.9789099 -1.9769357 -1.9769357 -1.9754668 -1.9754668 -1.9744955 -1.9744955 -1.9730280 -1.9730280 -0.1591114 -0.1591114 -0.0239214 -0.0239214 0.1842475 0.1842475 0.3606210 0.3606210 0.3991551 0.3991551 0.4374961 0.4374961 0.5209745 0.5209745 0.5499911 0.5499911 0.5852662 0.5852662 0.6660927 0.6660927 0.7039884 0.7039884 0.8178911 0.8178911 0.9836348 0.9836348 1.1208156 1.1208156 1.1518348 1.1518348 1.1922854 1.1922854 1.3211166 1.3211166 1.5733795 1.5733795 1.7193903 1.7193903 1.8064510 1.8064510 1.8678622 1.8678622 1.9334619 1.9334619 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38288 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850809 -1.9850809 -1.9849310 -1.9849310 -1.9824173 -1.9824173 -1.9797409 -1.9797409 -1.9789702 -1.9789702 -1.9789099 -1.9789099 -1.9769356 -1.9769356 -1.9754665 -1.9754665 -1.9744953 -1.9744953 -1.9730283 -1.9730283 -0.1590660 -0.1590660 -0.0239987 -0.0239987 0.1842018 0.1842018 0.3608107 0.3608107 0.3989923 0.3989923 0.4375033 0.4375033 0.5210124 0.5210124 0.5500855 0.5500855 0.5853523 0.5853523 0.6660804 0.6660804 0.7037739 0.7037739 0.8178910 0.8178910 0.9841035 0.9841035 1.1205230 1.1205230 1.1524720 1.1524720 1.1917082 1.1917082 1.3202893 1.3202893 1.5733876 1.5733876 1.7198204 1.7198204 1.8061327 1.8061327 1.8685123 1.8685123 1.9337775 1.9337775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38401 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850805 -1.9850805 -1.9849315 -1.9849315 -1.9824173 -1.9824173 -1.9797408 -1.9797408 -1.9789704 -1.9789704 -1.9789100 -1.9789100 -1.9769356 -1.9769356 -1.9754662 -1.9754662 -1.9744952 -1.9744952 -1.9730287 -1.9730287 -0.1590210 -0.1590210 -0.0240756 -0.0240756 0.1841566 0.1841566 0.3610003 0.3610003 0.3988293 0.3988293 0.4375104 0.4375104 0.5210489 0.5210489 0.5501792 0.5501792 0.5854400 0.5854400 0.6660679 0.6660679 0.7035602 0.7035602 0.8178908 0.8178908 0.9845711 0.9845711 1.1202325 1.1202325 1.1531071 1.1531071 1.1911377 1.1911377 1.3194619 1.3194619 1.5733955 1.5733955 1.7202485 1.7202485 1.8058114 1.8058114 1.8691617 1.8691617 1.9340985 1.9340985 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38514 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850801 -1.9850801 -1.9849320 -1.9849320 -1.9824173 -1.9824173 -1.9797407 -1.9797407 -1.9789705 -1.9789705 -1.9789100 -1.9789100 -1.9769355 -1.9769355 -1.9754660 -1.9754660 -1.9744950 -1.9744950 -1.9730291 -1.9730291 -0.1589762 -0.1589762 -0.0241518 -0.0241518 0.1841118 0.1841118 0.3611898 0.3611898 0.3986661 0.3986661 0.4375175 0.4375175 0.5210840 0.5210840 0.5502719 0.5502719 0.5855295 0.5855295 0.6660552 0.6660552 0.7033473 0.7033473 0.8178905 0.8178905 0.9850373 0.9850373 1.1199441 1.1199441 1.1537397 1.1537397 1.1905743 1.1905743 1.3186345 1.3186345 1.5734032 1.5734032 1.7206748 1.7206748 1.8054874 1.8054874 1.8698101 1.8698101 1.9344250 1.9344250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38626 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850797 -1.9850797 -1.9849324 -1.9849324 -1.9824173 -1.9824173 -1.9797406 -1.9797406 -1.9789706 -1.9789706 -1.9789100 -1.9789100 -1.9769354 -1.9769354 -1.9754657 -1.9754657 -1.9744948 -1.9744948 -1.9730295 -1.9730295 -0.1589318 -0.1589318 -0.0242275 -0.0242275 0.1840674 0.1840674 0.3613792 0.3613792 0.3985028 0.3985028 0.4375245 0.4375245 0.5211179 0.5211179 0.5503637 0.5503637 0.5856206 0.5856206 0.6660423 0.6660423 0.7031353 0.7031353 0.8178902 0.8178902 0.9855022 0.9855022 1.1196581 1.1196581 1.1543691 1.1543691 1.1900186 1.1900186 1.3178069 1.3178069 1.5734106 1.5734106 1.7210992 1.7210992 1.8051608 1.8051608 1.8704570 1.8704570 1.9347572 1.9347572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38739 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850793 -1.9850793 -1.9849329 -1.9849329 -1.9824173 -1.9824173 -1.9797405 -1.9797405 -1.9789707 -1.9789707 -1.9789101 -1.9789101 -1.9769353 -1.9769353 -1.9754655 -1.9754655 -1.9744947 -1.9744947 -1.9730299 -1.9730299 -0.1588877 -0.1588877 -0.0243026 -0.0243026 0.1840235 0.1840235 0.3615685 0.3615685 0.3983393 0.3983393 0.4375315 0.4375315 0.5211506 0.5211506 0.5504547 0.5504547 0.5857133 0.5857133 0.6660292 0.6660292 0.7029243 0.7029243 0.8178897 0.8178897 0.9859657 0.9859657 1.1193744 1.1193744 1.1549948 1.1549948 1.1894710 1.1894710 1.3169793 1.3169793 1.5734179 1.5734179 1.7215217 1.7215217 1.8048317 1.8048317 1.8711021 1.8711021 1.9350953 1.9350953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38851 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850715 -1.9850715 -1.9849129 -1.9849129 -1.9824149 -1.9824149 -1.9797290 -1.9797290 -1.9789537 -1.9789537 -1.9788781 -1.9788781 -1.9769180 -1.9769180 -1.9754650 -1.9754650 -1.9744895 -1.9744895 -1.9730284 -1.9730284 -0.1588438 -0.1588438 -0.0243763 -0.0243763 0.1839802 0.1839802 0.3617583 0.3617583 0.3981766 0.3981766 0.4375388 0.4375388 0.5211962 0.5211962 0.5505454 0.5505454 0.5858100 0.5858100 0.6660178 0.6660178 0.7027168 0.7027168 0.8178913 0.8178913 0.9864285 0.9864285 1.1190966 1.1190966 1.1556165 1.1556165 1.1889325 1.1889325 1.3161523 1.3161523 1.5734262 1.5734262 1.7219429 1.7219429 1.8045051 1.8045051 1.8717503 1.8717503 1.9354551 1.9354551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38964 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850710 -1.9850710 -1.9849134 -1.9849134 -1.9824149 -1.9824149 -1.9797289 -1.9797289 -1.9789538 -1.9789538 -1.9788782 -1.9788782 -1.9769180 -1.9769180 -1.9754647 -1.9754647 -1.9744893 -1.9744893 -1.9730288 -1.9730288 -0.1588003 -0.1588003 -0.0244503 -0.0244503 0.1839372 0.1839372 0.3619474 0.3619474 0.3980127 0.3980127 0.4375457 0.4375457 0.5212265 0.5212265 0.5506345 0.5506345 0.5859058 0.5859058 0.6660043 0.6660043 0.7025076 0.7025076 0.8178907 0.8178907 0.9868891 0.9868891 1.1188179 1.1188179 1.1562327 1.1562327 1.1884032 1.1884032 1.3153246 1.3153246 1.5734331 1.5734331 1.7223618 1.7223618 1.8041716 1.8041716 1.8723906 1.8723906 1.9358054 1.9358054 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39077 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850706 -1.9850706 -1.9849140 -1.9849140 -1.9824149 -1.9824149 -1.9797289 -1.9797289 -1.9789539 -1.9789539 -1.9788784 -1.9788784 -1.9769179 -1.9769179 -1.9754645 -1.9754645 -1.9744891 -1.9744891 -1.9730292 -1.9730292 -0.1587571 -0.1587571 -0.0245237 -0.0245237 0.1838946 0.1838946 0.3621365 0.3621365 0.3978487 0.3978487 0.4375524 0.4375524 0.5212556 0.5212556 0.5507225 0.5507225 0.5860031 0.5860031 0.6659906 0.6659906 0.7022994 0.7022994 0.8178901 0.8178901 0.9873482 0.9873482 1.1185418 1.1185418 1.1568429 1.1568429 1.1878842 1.1878842 1.3144969 1.3144969 1.5734398 1.5734398 1.7227788 1.7227788 1.8038362 1.8038362 1.8730281 1.8730281 1.9361621 1.9361621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39189 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850702 -1.9850702 -1.9849145 -1.9849145 -1.9824149 -1.9824149 -1.9797289 -1.9797289 -1.9789539 -1.9789539 -1.9788785 -1.9788785 -1.9769178 -1.9769178 -1.9754642 -1.9754642 -1.9744890 -1.9744890 -1.9730296 -1.9730296 -0.1587143 -0.1587143 -0.0245965 -0.0245965 0.1838524 0.1838524 0.3623254 0.3623254 0.3976845 0.3976845 0.4375591 0.4375591 0.5212836 0.5212836 0.5508095 0.5508095 0.5861018 0.5861018 0.6659767 0.6659767 0.7020922 0.7020922 0.8178894 0.8178894 0.9878057 0.9878057 1.1182684 1.1182684 1.1574464 1.1574464 1.1873764 1.1873764 1.3136691 1.3136691 1.5734463 1.5734463 1.7231941 1.7231941 1.8034989 1.8034989 1.8736624 1.8736624 1.9365252 1.9365252 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39302 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850697 -1.9850697 -1.9849151 -1.9849151 -1.9824149 -1.9824149 -1.9797289 -1.9797289 -1.9789540 -1.9789540 -1.9788786 -1.9788786 -1.9769178 -1.9769178 -1.9754640 -1.9754640 -1.9744888 -1.9744888 -1.9730299 -1.9730299 -0.1586718 -0.1586718 -0.0246687 -0.0246687 0.1838107 0.1838107 0.3625142 0.3625142 0.3975201 0.3975201 0.4375658 0.4375658 0.5213105 0.5213105 0.5508954 0.5508954 0.5862021 0.5862021 0.6659626 0.6659626 0.7018861 0.7018861 0.8178886 0.8178886 0.9882615 0.9882615 1.1179976 1.1179976 1.1580420 1.1580420 1.1868807 1.1868807 1.3128413 1.3128413 1.5734526 1.5734526 1.7236076 1.7236076 1.8031599 1.8031599 1.8742932 1.8742932 1.9368948 1.9368948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39414 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850693 -1.9850693 -1.9849157 -1.9849157 -1.9824149 -1.9824149 -1.9797289 -1.9797289 -1.9789541 -1.9789541 -1.9788787 -1.9788787 -1.9769177 -1.9769177 -1.9754637 -1.9754637 -1.9744886 -1.9744886 -1.9730303 -1.9730303 -0.1586297 -0.1586297 -0.0247403 -0.0247403 0.1837695 0.1837695 0.3627030 0.3627030 0.3973556 0.3973556 0.4375724 0.4375724 0.5213363 0.5213363 0.5509803 0.5509803 0.5863037 0.5863037 0.6659483 0.6659483 0.7016810 0.7016810 0.8178878 0.8178878 0.9887157 0.9887157 1.1177296 1.1177296 1.1586287 1.1586287 1.1863984 1.1863984 1.3120135 1.3120135 1.5734587 1.5734587 1.7240194 1.7240194 1.8028193 1.8028193 1.8749202 1.8749202 1.9372712 1.9372712 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39527 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850689 -1.9850689 -1.9849162 -1.9849162 -1.9824148 -1.9824148 -1.9797289 -1.9797289 -1.9789542 -1.9789542 -1.9788789 -1.9788789 -1.9769176 -1.9769176 -1.9754635 -1.9754635 -1.9744884 -1.9744884 -1.9730307 -1.9730307 -0.1585879 -0.1585879 -0.0248114 -0.0248114 0.1837286 0.1837286 0.3628916 0.3628916 0.3971910 0.3971910 0.4375789 0.4375789 0.5213611 0.5213611 0.5510640 0.5510640 0.5864067 0.5864067 0.6659339 0.6659339 0.7014769 0.7014769 0.8178870 0.8178870 0.9891682 0.9891682 1.1174643 1.1174643 1.1592051 1.1592051 1.1859307 1.1859307 1.3111857 1.3111857 1.5734647 1.5734647 1.7244295 1.7244295 1.8024773 1.8024773 1.8755430 1.8755430 1.9376544 1.9376544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39640 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850684 -1.9850684 -1.9849168 -1.9849168 -1.9824148 -1.9824148 -1.9797288 -1.9797288 -1.9789543 -1.9789543 -1.9788790 -1.9788790 -1.9769176 -1.9769176 -1.9754632 -1.9754632 -1.9744883 -1.9744883 -1.9730310 -1.9730310 -0.1585464 -0.1585464 -0.0248818 -0.0248818 0.1836883 0.1836883 0.3630801 0.3630801 0.3970261 0.3970261 0.4375853 0.4375853 0.5213850 0.5213850 0.5511467 0.5511467 0.5865110 0.5865110 0.6659192 0.6659192 0.7012740 0.7012740 0.8178860 0.8178860 0.9896189 0.9896189 1.1172019 1.1172019 1.1597699 1.1597699 1.1854790 1.1854790 1.3103580 1.3103580 1.5734705 1.5734705 1.7248378 1.7248378 1.8021338 1.8021338 1.8761613 1.8761613 1.9380446 1.9380446 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39752 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850680 -1.9850680 -1.9849173 -1.9849173 -1.9824148 -1.9824148 -1.9797288 -1.9797288 -1.9789543 -1.9789543 -1.9788791 -1.9788791 -1.9769175 -1.9769175 -1.9754630 -1.9754630 -1.9744881 -1.9744881 -1.9730314 -1.9730314 -0.1585053 -0.1585053 -0.0249516 -0.0249516 0.1836483 0.1836483 0.3632685 0.3632685 0.3968611 0.3968611 0.4375917 0.4375917 0.5214078 0.5214078 0.5512283 0.5512283 0.5866166 0.5866166 0.6659044 0.6659044 0.7010722 0.7010722 0.8178851 0.8178851 0.9900678 0.9900678 1.1169423 1.1169423 1.1603215 1.1603215 1.1850449 1.1850449 1.3095302 1.3095302 1.5734761 1.5734761 1.7252444 1.7252444 1.8017891 1.8017891 1.8767749 1.8767749 1.9384418 1.9384418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39865 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850676 -1.9850676 -1.9849178 -1.9849178 -1.9824148 -1.9824148 -1.9797288 -1.9797288 -1.9789544 -1.9789544 -1.9788792 -1.9788792 -1.9769174 -1.9769174 -1.9754628 -1.9754628 -1.9744879 -1.9744879 -1.9730318 -1.9730318 -0.1584645 -0.1584645 -0.0250207 -0.0250207 0.1836088 0.1836088 0.3634568 0.3634568 0.3966960 0.3966960 0.4375981 0.4375981 0.5214297 0.5214297 0.5513087 0.5513087 0.5867235 0.5867235 0.6658894 0.6658894 0.7008716 0.7008716 0.8178840 0.8178840 0.9905147 0.9905147 1.1166857 1.1166857 1.1608579 1.1608579 1.1846303 1.1846303 1.3087025 1.3087025 1.5734815 1.5734815 1.7256494 1.7256494 1.8014432 1.8014432 1.8773834 1.8773834 1.9388463 1.9388463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39977 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850672 -1.9850672 -1.9849184 -1.9849184 -1.9824148 -1.9824148 -1.9797288 -1.9797288 -1.9789545 -1.9789545 -1.9788793 -1.9788793 -1.9769174 -1.9769174 -1.9754625 -1.9754625 -1.9744877 -1.9744877 -1.9730321 -1.9730321 -0.1584240 -0.1584240 -0.0250893 -0.0250893 0.1835698 0.1835698 0.3636450 0.3636450 0.3965307 0.3965307 0.4376044 0.4376044 0.5214507 0.5214507 0.5513879 0.5513879 0.5868316 0.5868316 0.6658742 0.6658742 0.7006722 0.7006722 0.8178829 0.8178829 0.9909598 0.9909598 1.1164319 1.1164319 1.1613773 1.1613773 1.1842373 1.1842373 1.3078749 1.3078749 1.5734868 1.5734868 1.7260527 1.7260527 1.8010963 1.8010963 1.8779866 1.8779866 1.9392580 1.9392580 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40090 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850667 -1.9850667 -1.9849189 -1.9849189 -1.9824148 -1.9824148 -1.9797288 -1.9797288 -1.9789545 -1.9789545 -1.9788795 -1.9788795 -1.9769173 -1.9769173 -1.9754623 -1.9754623 -1.9744876 -1.9744876 -1.9730325 -1.9730325 -0.1583840 -0.1583840 -0.0251573 -0.0251573 0.1835312 0.1835312 0.3638330 0.3638330 0.3963653 0.3963653 0.4376106 0.4376106 0.5214708 0.5214708 0.5514660 0.5514660 0.5869408 0.5869408 0.6658588 0.6658588 0.7004739 0.7004739 0.8178818 0.8178818 0.9914028 0.9914028 1.1161811 1.1161811 1.1618772 1.1618772 1.1838681 1.1838681 1.3070472 1.3070472 1.5734919 1.5734919 1.7264544 1.7264544 1.8007483 1.8007483 1.8785842 1.8785842 1.9396772 1.9396772 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40203 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850663 -1.9850663 -1.9849195 -1.9849195 -1.9824148 -1.9824148 -1.9797287 -1.9797287 -1.9789546 -1.9789546 -1.9788796 -1.9788796 -1.9769172 -1.9769172 -1.9754621 -1.9754621 -1.9744874 -1.9744874 -1.9730328 -1.9730328 -0.1583442 -0.1583442 -0.0252246 -0.0252246 0.1834930 0.1834930 0.3640210 0.3640210 0.3961997 0.3961997 0.4376167 0.4376167 0.5214901 0.5214901 0.5515429 0.5515429 0.5870511 0.5870511 0.6658432 0.6658432 0.7002769 0.7002769 0.8178807 0.8178807 0.9918438 0.9918438 1.1159333 1.1159333 1.1623554 1.1623554 1.1835253 1.1835253 1.3062197 1.3062197 1.5734969 1.5734969 1.7268544 1.7268544 1.8003995 1.8003995 1.8791760 1.8791760 1.9401039 1.9401039 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40315 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850659 -1.9850659 -1.9849200 -1.9849200 -1.9824148 -1.9824148 -1.9797287 -1.9797287 -1.9789547 -1.9789547 -1.9788797 -1.9788797 -1.9769172 -1.9769172 -1.9754618 -1.9754618 -1.9744872 -1.9744872 -1.9730332 -1.9730332 -0.1583049 -0.1583049 -0.0252912 -0.0252912 0.1834553 0.1834553 0.3642088 0.3642088 0.3960340 0.3960340 0.4376228 0.4376228 0.5215085 0.5215085 0.5516186 0.5516186 0.5871625 0.5871625 0.6658274 0.6658274 0.7000812 0.7000812 0.8178794 0.8178794 0.9922827 0.9922827 1.1156885 1.1156885 1.1628089 1.1628089 1.1832115 1.1832115 1.3053922 1.3053922 1.5735017 1.5735017 1.7272528 1.7272528 1.8000499 1.8000499 1.8797618 1.8797618 1.9405382 1.9405382 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40428 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850654 -1.9850654 -1.9849205 -1.9849205 -1.9824148 -1.9824148 -1.9797287 -1.9797287 -1.9789547 -1.9789547 -1.9788798 -1.9788798 -1.9769171 -1.9769171 -1.9754616 -1.9754616 -1.9744871 -1.9744871 -1.9730335 -1.9730335 -0.1582659 -0.1582659 -0.0253573 -0.0253573 0.1834180 0.1834180 0.3643965 0.3643965 0.3958682 0.3958682 0.4376288 0.4376288 0.5215261 0.5215261 0.5516931 0.5516931 0.5872750 0.5872750 0.6658115 0.6658115 0.6998867 0.6998867 0.8178782 0.8178782 0.9927195 0.9927195 1.1154467 1.1154467 1.1632348 1.1632348 1.1829298 1.1829298 1.3045649 1.3045649 1.5735064 1.5735064 1.7276495 1.7276495 1.7996996 1.7996996 1.8803411 1.8803411 1.9409803 1.9409803 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40541 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850650 -1.9850650 -1.9849211 -1.9849211 -1.9824147 -1.9824147 -1.9797287 -1.9797287 -1.9789548 -1.9789548 -1.9788799 -1.9788799 -1.9769170 -1.9769170 -1.9754614 -1.9754614 -1.9744869 -1.9744869 -1.9730338 -1.9730338 -0.1582272 -0.1582272 -0.0254227 -0.0254227 0.1833811 0.1833811 0.3645840 0.3645840 0.3957022 0.3957022 0.4376348 0.4376348 0.5215429 0.5215429 0.5517665 0.5517665 0.5873884 0.5873884 0.6657954 0.6657954 0.6996936 0.6996936 0.8178769 0.8178769 0.9931540 0.9931540 1.1152080 1.1152080 1.1636302 1.1636302 1.1826834 1.1826834 1.3037376 1.3037376 1.5735110 1.5735110 1.7280447 1.7280447 1.7993486 1.7993486 1.8809139 1.8809139 1.9414300 1.9414300 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40653 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850646 -1.9850646 -1.9849216 -1.9849216 -1.9824147 -1.9824147 -1.9797287 -1.9797287 -1.9789549 -1.9789549 -1.9788800 -1.9788800 -1.9769170 -1.9769170 -1.9754612 -1.9754612 -1.9744867 -1.9744867 -1.9730342 -1.9730342 -0.1581890 -0.1581890 -0.0254874 -0.0254874 0.1833447 0.1833447 0.3647715 0.3647715 0.3955361 0.3955361 0.4376407 0.4376407 0.5215590 0.5215590 0.5518386 0.5518386 0.5875027 0.5875027 0.6657791 0.6657791 0.6995017 0.6995017 0.8178756 0.8178756 0.9935862 0.9935862 1.1149724 1.1149724 1.1639917 1.1639917 1.1824754 1.1824754 1.3029104 1.3029104 1.5735154 1.5735154 1.7284383 1.7284383 1.7989971 1.7989971 1.8814800 1.8814800 1.9418876 1.9418876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40766 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850642 -1.9850642 -1.9849221 -1.9849221 -1.9824147 -1.9824147 -1.9797287 -1.9797287 -1.9789549 -1.9789549 -1.9788802 -1.9788802 -1.9769169 -1.9769169 -1.9754609 -1.9754609 -1.9744865 -1.9744865 -1.9730345 -1.9730345 -0.1581511 -0.1581511 -0.0255515 -0.0255515 0.1833087 0.1833087 0.3649588 0.3649588 0.3953699 0.3953699 0.4376465 0.4376465 0.5215743 0.5215743 0.5519095 0.5519095 0.5876178 0.5876178 0.6657626 0.6657626 0.6993113 0.6993113 0.8178742 0.8178742 0.9940161 0.9940161 1.1147398 1.1147398 1.1643161 1.1643161 1.1823090 1.1823090 1.3020834 1.3020834 1.5735196 1.5735196 1.7288302 1.7288302 1.7986451 1.7986451 1.8820390 1.8820390 1.9423531 1.9423531 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40878 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850637 -1.9850637 -1.9849227 -1.9849227 -1.9824147 -1.9824147 -1.9797286 -1.9797286 -1.9789550 -1.9789550 -1.9788803 -1.9788803 -1.9769168 -1.9769168 -1.9754607 -1.9754607 -1.9744864 -1.9744864 -1.9730348 -1.9730348 -0.1581135 -0.1581135 -0.0256150 -0.0256150 0.1832732 0.1832732 0.3651459 0.3651459 0.3952035 0.3952035 0.4376523 0.4376523 0.5215889 0.5215889 0.5519792 0.5519792 0.5877338 0.5877338 0.6657460 0.6657460 0.6991222 0.6991222 0.8178728 0.8178728 0.9944437 0.9944437 1.1145103 1.1145103 1.1646006 1.1646006 1.1821874 1.1821874 1.3012565 1.3012565 1.5735237 1.5735237 1.7292206 1.7292206 1.7982927 1.7982927 1.8825909 1.8825909 1.9428266 1.9428266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40991 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850633 -1.9850633 -1.9849232 -1.9849232 -1.9824147 -1.9824147 -1.9797286 -1.9797286 -1.9789550 -1.9789550 -1.9788804 -1.9788804 -1.9769168 -1.9769168 -1.9754605 -1.9754605 -1.9744862 -1.9744862 -1.9730352 -1.9730352 -0.1580764 -0.1580764 -0.0256778 -0.0256778 0.1832381 0.1832381 0.3653329 0.3653329 0.3950370 0.3950370 0.4376580 0.4376580 0.5216028 0.5216028 0.5520477 0.5520477 0.5878506 0.5878506 0.6657292 0.6657292 0.6989346 0.6989346 0.8178714 0.8178714 0.9948687 0.9948687 1.1142840 1.1142840 1.1648423 1.1648423 1.1821132 1.1821132 1.3004297 1.3004297 1.5735277 1.5735277 1.7296094 1.7296094 1.7979400 1.7979400 1.8831354 1.8831354 1.9433080 1.9433080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41104 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850629 -1.9850629 -1.9849237 -1.9849237 -1.9824147 -1.9824147 -1.9797286 -1.9797286 -1.9789551 -1.9789551 -1.9788805 -1.9788805 -1.9769167 -1.9769167 -1.9754603 -1.9754603 -1.9744860 -1.9744860 -1.9730355 -1.9730355 -0.1580396 -0.1580396 -0.0257399 -0.0257399 0.1832035 0.1832035 0.3655198 0.3655198 0.3948704 0.3948704 0.4376637 0.4376637 0.5216161 0.5216161 0.5521150 0.5521150 0.5879680 0.5879680 0.6657123 0.6657123 0.6987484 0.6987484 0.8178700 0.8178700 0.9952912 0.9952912 1.1140607 1.1140607 1.1650390 1.1650390 1.1820888 1.1820888 1.2996031 1.2996031 1.5735316 1.5735316 1.7299966 1.7299966 1.7975870 1.7975870 1.8836723 1.8836723 1.9437974 1.9437974 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41216 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850625 -1.9850625 -1.9849242 -1.9849242 -1.9824146 -1.9824146 -1.9797286 -1.9797286 -1.9789551 -1.9789551 -1.9788806 -1.9788806 -1.9769166 -1.9769166 -1.9754601 -1.9754601 -1.9744859 -1.9744859 -1.9730358 -1.9730358 -0.1580032 -0.1580032 -0.0258014 -0.0258014 0.1831692 0.1831692 0.3657065 0.3657065 0.3947037 0.3947037 0.4376692 0.4376692 0.5216287 0.5216287 0.5521810 0.5521810 0.5880862 0.5880862 0.6656952 0.6656952 0.6985637 0.6985637 0.8178685 0.8178685 0.9957112 0.9957112 1.1138407 1.1138407 1.1651893 1.1651893 1.1821156 1.1821156 1.2987766 1.2987766 1.5735353 1.5735353 1.7303822 1.7303822 1.7972339 1.7972339 1.8842016 1.8842016 1.9442947 1.9442947 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41329 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850621 -1.9850621 -1.9849247 -1.9849247 -1.9824146 -1.9824146 -1.9797286 -1.9797286 -1.9789552 -1.9789552 -1.9788807 -1.9788807 -1.9769166 -1.9769166 -1.9754598 -1.9754598 -1.9744857 -1.9744857 -1.9730361 -1.9730361 -0.1579672 -0.1579672 -0.0258622 -0.0258622 0.1831355 0.1831355 0.3658930 0.3658930 0.3945369 0.3945369 0.4376748 0.4376748 0.5216407 0.5216407 0.5522458 0.5522458 0.5882049 0.5882049 0.6656779 0.6656779 0.6983805 0.6983805 0.8178670 0.8178670 0.9961285 0.9961285 1.1136238 1.1136238 1.1652924 1.1652924 1.1821946 1.1821946 1.2979503 1.2979503 1.5735389 1.5735389 1.7307663 1.7307663 1.7968806 1.7968806 1.8847229 1.8847229 1.9448001 1.9448001 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41441 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850616 -1.9850616 -1.9849253 -1.9849253 -1.9824146 -1.9824146 -1.9797285 -1.9797285 -1.9789552 -1.9789552 -1.9788808 -1.9788808 -1.9769165 -1.9769165 -1.9754596 -1.9754596 -1.9744856 -1.9744856 -1.9730364 -1.9730364 -0.1579316 -0.1579316 -0.0259223 -0.0259223 0.1831021 0.1831021 0.3660794 0.3660794 0.3943700 0.3943700 0.4376802 0.4376802 0.5216521 0.5216521 0.5523095 0.5523095 0.5883241 0.5883241 0.6656605 0.6656605 0.6981988 0.6981988 0.8178655 0.8178655 0.9965431 0.9965431 1.1134100 1.1134100 1.1653484 1.1653484 1.1823255 1.1823255 1.2971242 1.2971242 1.5735424 1.5735424 1.7311488 1.7311488 1.7965272 1.7965272 1.8852363 1.8852363 1.9453135 1.9453135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41554 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850612 -1.9850612 -1.9849258 -1.9849258 -1.9824146 -1.9824146 -1.9797285 -1.9797285 -1.9789553 -1.9789553 -1.9788809 -1.9788809 -1.9769164 -1.9769164 -1.9754594 -1.9754594 -1.9744854 -1.9744854 -1.9730368 -1.9730368 -0.1578964 -0.1578964 -0.0259817 -0.0259817 0.1830693 0.1830693 0.3662657 0.3662657 0.3942030 0.3942030 0.4376856 0.4376856 0.5216629 0.5216629 0.5523719 0.5523719 0.5884439 0.5884439 0.6656430 0.6656430 0.6980187 0.6980187 0.8178639 0.8178639 0.9969549 0.9969549 1.1131994 1.1131994 1.1653584 1.1653584 1.1825074 1.1825074 1.2962983 1.2962983 1.5735458 1.5735458 1.7315297 1.7315297 1.7961739 1.7961739 1.8857415 1.8857415 1.9458348 1.9458348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41667 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850608 -1.9850608 -1.9849263 -1.9849263 -1.9824146 -1.9824146 -1.9797285 -1.9797285 -1.9789553 -1.9789553 -1.9788810 -1.9788810 -1.9769164 -1.9769164 -1.9754592 -1.9754592 -1.9744852 -1.9744852 -1.9730371 -1.9730371 -0.1578615 -0.1578615 -0.0260405 -0.0260405 0.1830368 0.1830368 0.3664517 0.3664517 0.3940359 0.3940359 0.4376909 0.4376909 0.5216732 0.5216732 0.5524331 0.5524331 0.5885641 0.5885641 0.6656253 0.6656253 0.6978401 0.6978401 0.8178624 0.8178624 0.9973639 0.9973639 1.1129920 1.1129920 1.1653240 1.1653240 1.1827387 1.1827387 1.2954726 1.2954726 1.5735491 1.5735491 1.7319090 1.7319090 1.7958206 1.7958206 1.8862384 1.8862384 1.9463641 1.9463641 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41779 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850604 -1.9850604 -1.9849268 -1.9849268 -1.9824146 -1.9824146 -1.9797285 -1.9797285 -1.9789554 -1.9789554 -1.9788811 -1.9788811 -1.9769163 -1.9769163 -1.9754590 -1.9754590 -1.9744851 -1.9744851 -1.9730374 -1.9730374 -0.1578271 -0.1578271 -0.0260985 -0.0260985 0.1830048 0.1830048 0.3666376 0.3666376 0.3938688 0.3938688 0.4376962 0.4376962 0.5216829 0.5216829 0.5524931 0.5524931 0.5886846 0.5886846 0.6656075 0.6656075 0.6976632 0.6976632 0.8178608 0.8178608 0.9977700 0.9977700 1.1127878 1.1127878 1.1652479 1.1652479 1.1830168 1.1830168 1.2946472 1.2946472 1.5735522 1.5735522 1.7322867 1.7322867 1.7954675 1.7954675 1.8867270 1.8867270 1.9469012 1.9469012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41892 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850600 -1.9850600 -1.9849273 -1.9849273 -1.9824145 -1.9824145 -1.9797285 -1.9797285 -1.9789554 -1.9789554 -1.9788812 -1.9788812 -1.9769162 -1.9769162 -1.9754588 -1.9754588 -1.9744849 -1.9744849 -1.9730377 -1.9730377 -0.1577931 -0.1577931 -0.0261559 -0.0261559 0.1829732 0.1829732 0.3668234 0.3668234 0.3937015 0.3937015 0.4377013 0.4377013 0.5216921 0.5216921 0.5525519 0.5525519 0.5888055 0.5888055 0.6655895 0.6655895 0.6974879 0.6974879 0.8178592 0.8178592 0.9981731 0.9981731 1.1125868 1.1125868 1.1651330 1.1651330 1.1833389 1.1833389 1.2938219 1.2938219 1.5735553 1.5735553 1.7326629 1.7326629 1.7951146 1.7951146 1.8872071 1.8872071 1.9474461 1.9474461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42005 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850596 -1.9850596 -1.9849278 -1.9849278 -1.9824145 -1.9824145 -1.9797284 -1.9797284 -1.9789555 -1.9789555 -1.9788813 -1.9788813 -1.9769162 -1.9769162 -1.9754586 -1.9754586 -1.9744847 -1.9744847 -1.9730380 -1.9730380 -0.1577594 -0.1577594 -0.0262126 -0.0262126 0.1829421 0.1829421 0.3670089 0.3670089 0.3935341 0.3935341 0.4377065 0.4377065 0.5217007 0.5217007 0.5526095 0.5526095 0.5889266 0.5889266 0.6655714 0.6655714 0.6973143 0.6973143 0.8178576 0.8178576 0.9985732 0.9985732 1.1123890 1.1123890 1.1649824 1.1649824 1.1837017 1.1837017 1.2929969 1.2929969 1.5735582 1.5735582 1.7330374 1.7330374 1.7947619 1.7947619 1.8876787 1.8876787 1.9479987 1.9479987 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42117 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850592 -1.9850592 -1.9849283 -1.9849283 -1.9824145 -1.9824145 -1.9797284 -1.9797284 -1.9789555 -1.9789555 -1.9788814 -1.9788814 -1.9769161 -1.9769161 -1.9754584 -1.9754584 -1.9744846 -1.9744846 -1.9730382 -1.9730382 -0.1577262 -0.1577262 -0.0262686 -0.0262686 0.1829114 0.1829114 0.3671942 0.3671942 0.3933667 0.3933667 0.4377115 0.4377115 0.5217089 0.5217089 0.5526660 0.5526660 0.5890479 0.5890479 0.6655533 0.6655533 0.6971423 0.6971423 0.8178559 0.8178559 0.9989701 0.9989701 1.1121944 1.1121944 1.1647998 1.1647998 1.1841019 1.1841019 1.2921722 1.2921722 1.5735611 1.5735611 1.7334103 1.7334103 1.7944096 1.7944096 1.8881417 1.8881417 1.9485590 1.9485590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42230 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850588 -1.9850588 -1.9849288 -1.9849288 -1.9824145 -1.9824145 -1.9797284 -1.9797284 -1.9789555 -1.9789555 -1.9788815 -1.9788815 -1.9769161 -1.9769161 -1.9754582 -1.9754582 -1.9744844 -1.9744844 -1.9730385 -1.9730385 -0.1576934 -0.1576934 -0.0263238 -0.0263238 0.1828811 0.1828811 0.3673794 0.3673794 0.3931992 0.3931992 0.4377165 0.4377165 0.5217167 0.5217167 0.5527212 0.5527212 0.5891693 0.5891693 0.6655350 0.6655350 0.6969721 0.6969721 0.8178543 0.8178543 0.9993639 0.9993639 1.1120031 1.1120031 1.1645884 1.1645884 1.1845362 1.1845362 1.2913477 1.2913477 1.5735638 1.5735638 1.7337817 1.7337817 1.7940577 1.7940577 1.8885960 1.8885960 1.9491268 1.9491268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42342 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850584 -1.9850584 -1.9849293 -1.9849293 -1.9824145 -1.9824145 -1.9797284 -1.9797284 -1.9789556 -1.9789556 -1.9788816 -1.9788816 -1.9769160 -1.9769160 -1.9754580 -1.9754580 -1.9744843 -1.9744843 -1.9730388 -1.9730388 -0.1576610 -0.1576610 -0.0263784 -0.0263784 0.1828513 0.1828513 0.3675643 0.3675643 0.3930317 0.3930317 0.4377214 0.4377214 0.5217239 0.5217239 0.5527753 0.5527753 0.5892909 0.5892909 0.6655165 0.6655165 0.6968036 0.6968036 0.8178526 0.8178526 0.9997544 0.9997544 1.1118149 1.1118149 1.1643516 1.1643516 1.1850012 1.1850012 1.2905235 1.2905235 1.5735665 1.5735665 1.7341514 1.7341514 1.7937062 1.7937062 1.8890416 1.8890416 1.9497020 1.9497020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42455 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850580 -1.9850580 -1.9849297 -1.9849297 -1.9824144 -1.9824144 -1.9797284 -1.9797284 -1.9789556 -1.9789556 -1.9788817 -1.9788817 -1.9769159 -1.9769159 -1.9754578 -1.9754578 -1.9744841 -1.9744841 -1.9730391 -1.9730391 -0.1576290 -0.1576290 -0.0264323 -0.0264323 0.1828220 0.1828220 0.3677491 0.3677491 0.3928641 0.3928641 0.4377263 0.4377263 0.5217308 0.5217308 0.5528282 0.5528282 0.5894124 0.5894124 0.6654980 0.6654980 0.6966369 0.6966369 0.8178510 0.8178510 1.0001416 1.0001416 1.1116300 1.1116300 1.1640925 1.1640925 1.1854939 1.1854939 1.2896997 1.2896997 1.5735690 1.5735690 1.7345194 1.7345194 1.7933552 1.7933552 1.8894784 1.8894784 1.9502844 1.9502844 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42568 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850576 -1.9850576 -1.9849302 -1.9849302 -1.9824144 -1.9824144 -1.9797284 -1.9797284 -1.9789556 -1.9789556 -1.9788818 -1.9788818 -1.9769159 -1.9769159 -1.9754576 -1.9754576 -1.9744839 -1.9744839 -1.9730394 -1.9730394 -0.1575974 -0.1575974 -0.0264854 -0.0264854 0.1827930 0.1827930 0.3679336 0.3679336 0.3926965 0.3926965 0.4377311 0.4377311 0.5217372 0.5217372 0.5528800 0.5528800 0.5895339 0.5895339 0.6654794 0.6654794 0.6964720 0.6964720 0.8178493 0.8178493 1.0005255 1.0005255 1.1114482 1.1114482 1.1638141 1.1638141 1.1860114 1.1860114 1.2888761 1.2888761 1.5735715 1.5735715 1.7348858 1.7348858 1.7930049 1.7930049 1.8899065 1.8899065 1.9508739 1.9508739 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42680 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488857 -3.2488857 -3.2392550 -3.2392550 -3.2138497 -3.2138497 -1.9850572 -1.9850572 -1.9849307 -1.9849307 -1.9824144 -1.9824144 -1.9797283 -1.9797283 -1.9789557 -1.9789557 -1.9788819 -1.9788819 -1.9769158 -1.9769158 -1.9754575 -1.9754575 -1.9744838 -1.9744838 -1.9730396 -1.9730396 -0.1575662 -0.1575662 -0.0265379 -0.0265379 0.1827645 0.1827645 0.3681179 0.3681179 0.3925288 0.3925288 0.4377358 0.4377358 0.5217433 0.5217433 0.5529307 0.5529307 0.5896553 0.5896553 0.6654608 0.6654608 0.6963089 0.6963089 0.8178476 0.8178476 1.0009058 1.0009058 1.1112697 1.1112697 1.1635190 1.1635190 1.1865512 1.1865512 1.2880528 1.2880528 1.5735739 1.5735739 1.7352505 1.7352505 1.7926551 1.7926551 1.8903257 1.8903257 1.9514704 1.9514704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42793 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488856 -3.2488856 -3.2392543 -3.2392543 -3.2138480 -3.2138480 -1.9850558 -1.9850558 -1.9849308 -1.9849308 -1.9824142 -1.9824142 -1.9797149 -1.9797149 -1.9789544 -1.9789544 -1.9788816 -1.9788816 -1.9768901 -1.9768901 -1.9754447 -1.9754447 -1.9744601 -1.9744601 -1.9730381 -1.9730381 -0.1575354 -0.1575354 -0.0265894 -0.0265894 0.1827365 0.1827365 0.3683029 0.3683029 0.3923649 0.3923649 0.4377404 0.4377404 0.5217512 0.5217512 0.5529870 0.5529870 0.5897779 0.5897779 0.6654432 0.6654432 0.6961503 0.6961503 0.8178526 0.8178526 1.0012838 1.0012838 1.1110946 1.1110946 1.1632097 1.1632097 1.1871111 1.1871111 1.2872301 1.2872301 1.5735766 1.5735766 1.7356153 1.7356153 1.7923064 1.7923064 1.8907380 1.8907380 1.9520779 1.9520779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2916.019 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42905 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488856 -3.2488856 -3.2392543 -3.2392543 -3.2138480 -3.2138480 -1.9850554 -1.9850554 -1.9849313 -1.9849313 -1.9824142 -1.9824142 -1.9797149 -1.9797149 -1.9789544 -1.9789544 -1.9788817 -1.9788817 -1.9768901 -1.9768901 -1.9754446 -1.9754446 -1.9744600 -1.9744600 -1.9730384 -1.9730384 -0.1575050 -0.1575050 -0.0266404 -0.0266404 0.1827089 0.1827089 0.3684867 0.3684867 0.3921972 0.3921972 0.4377450 0.4377450 0.5217565 0.5217565 0.5530354 0.5530354 0.5898989 0.5898989 0.6654243 0.6654243 0.6959909 0.6959909 0.8178509 0.8178509 1.0016570 1.0016570 1.1109225 1.1109225 1.1628882 1.1628882 1.1876886 1.1876886 1.2864075 1.2864075 1.5735788 1.5735788 1.7359765 1.7359765 1.7919582 1.7919582 1.8911396 1.8911396 1.9526878 1.9526878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43018 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488856 -3.2488856 -3.2392543 -3.2392543 -3.2138480 -3.2138480 -1.9850550 -1.9850550 -1.9849317 -1.9849317 -1.9824142 -1.9824142 -1.9797149 -1.9797149 -1.9789544 -1.9789544 -1.9788818 -1.9788818 -1.9768901 -1.9768901 -1.9754444 -1.9754444 -1.9744599 -1.9744599 -1.9730386 -1.9730386 -0.1574751 -0.1574751 -0.0266906 -0.0266906 0.1826817 0.1826817 0.3686703 0.3686703 0.3920294 0.3920294 0.4377495 0.4377495 0.5217614 0.5217614 0.5530827 0.5530827 0.5900195 0.5900195 0.6654055 0.6654055 0.6958334 0.6958334 0.8178492 0.8178492 1.0020265 1.0020265 1.1107537 1.1107537 1.1625565 1.1625565 1.1882820 1.1882820 1.2855853 1.2855853 1.5735810 1.5735810 1.7363361 1.7363361 1.7916107 1.7916107 1.8915325 1.8915325 1.9533040 1.9533040 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43131 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392535 -3.2392535 -3.2138478 -3.2138478 -1.9850364 -1.9850364 -1.9849263 -1.9849263 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789522 -1.9789522 -1.9788796 -1.9788796 -1.9768790 -1.9768790 -1.9754382 -1.9754382 -1.9744522 -1.9744522 -1.9730338 -1.9730338 -0.1574456 -0.1574456 -0.0267399 -0.0267399 0.1826552 0.1826552 0.3688555 0.3688555 0.3918627 0.3918627 0.4377541 0.4377541 0.5217692 0.5217692 0.5531338 0.5531338 0.5901404 0.5901404 0.6653886 0.6653886 0.6956785 0.6956785 0.8178491 0.8178491 1.0023935 1.0023935 1.1105898 1.1105898 1.1622165 1.1622165 1.1888899 1.1888899 1.2847643 1.2847643 1.5735853 1.5735853 1.7366941 1.7366941 1.7912689 1.7912689 1.8919167 1.8919167 1.9539281 1.9539281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43243 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392535 -3.2392535 -3.2138478 -3.2138478 -1.9850360 -1.9850360 -1.9849268 -1.9849268 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789522 -1.9789522 -1.9788797 -1.9788797 -1.9768790 -1.9768790 -1.9754381 -1.9754381 -1.9744522 -1.9744522 -1.9730340 -1.9730340 -0.1574166 -0.1574166 -0.0267887 -0.0267887 0.1826289 0.1826289 0.3690385 0.3690385 0.3916949 0.3916949 0.4377585 0.4377585 0.5217735 0.5217735 0.5531789 0.5531789 0.5902603 0.5902603 0.6653696 0.6653696 0.6955249 0.6955249 0.8178474 0.8178474 1.0027554 1.0027554 1.1104274 1.1104274 1.1618694 1.1618694 1.1895104 1.1895104 1.2839429 1.2839429 1.5735872 1.5735872 1.7370500 1.7370500 1.7909234 1.7909234 1.8922920 1.8922920 1.9545563 1.9545563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43356 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392535 -3.2392535 -3.2138478 -3.2138478 -1.9850356 -1.9850356 -1.9849273 -1.9849273 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789522 -1.9789522 -1.9788798 -1.9788798 -1.9768791 -1.9768791 -1.9754380 -1.9754380 -1.9744521 -1.9744521 -1.9730343 -1.9730343 -0.1573880 -0.1573880 -0.0268368 -0.0268368 0.1826030 0.1826030 0.3692214 0.3692214 0.3915272 0.3915272 0.4377628 0.4377628 0.5217774 0.5217774 0.5532229 0.5532229 0.5903796 0.5903796 0.6653506 0.6653506 0.6953733 0.6953733 0.8178457 0.8178457 1.0031135 1.0031135 1.1102682 1.1102682 1.1615167 1.1615167 1.1901425 1.1901425 1.2831218 1.2831218 1.5735891 1.5735891 1.7374042 1.7374042 1.7905789 1.7905789 1.8926587 1.8926587 1.9551903 1.9551903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43468 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392535 -3.2392535 -3.2138478 -3.2138478 -1.9850352 -1.9850352 -1.9849278 -1.9849278 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789523 -1.9789523 -1.9788798 -1.9788798 -1.9768791 -1.9768791 -1.9754378 -1.9754378 -1.9744520 -1.9744520 -1.9730345 -1.9730345 -0.1573598 -0.1573598 -0.0268841 -0.0268841 0.1825776 0.1825776 0.3694039 0.3694039 0.3913594 0.3913594 0.4377670 0.4377670 0.5217811 0.5217811 0.5532659 0.5532659 0.5904985 0.5904985 0.6653315 0.6653315 0.6952237 0.6952237 0.8178440 0.8178440 1.0034675 1.0034675 1.1101123 1.1101123 1.1611596 1.1611596 1.1907849 1.1907849 1.2823012 1.2823012 1.5735909 1.5735909 1.7377564 1.7377564 1.7902355 1.7902355 1.8930167 1.8930167 1.9558295 1.9558295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3645.612 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43581 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392535 -3.2392535 -3.2138478 -3.2138478 -1.9850348 -1.9850348 -1.9849283 -1.9849283 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789523 -1.9789523 -1.9788799 -1.9788799 -1.9768791 -1.9768791 -1.9754377 -1.9754377 -1.9744519 -1.9744519 -1.9730347 -1.9730347 -0.1573320 -0.1573320 -0.0269307 -0.0269307 0.1825526 0.1825526 0.3695862 0.3695862 0.3911917 0.3911917 0.4377712 0.4377712 0.5217844 0.5217844 0.5533078 0.5533078 0.5906167 0.5906167 0.6653125 0.6653125 0.6950762 0.6950762 0.8178423 0.8178423 1.0038175 1.0038175 1.1099595 1.1099595 1.1607992 1.1607992 1.1914368 1.1914368 1.2814810 1.2814810 1.5735927 1.5735927 1.7381068 1.7381068 1.7898933 1.7898933 1.8933661 1.8933661 1.9564739 1.9564739 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43694 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392535 -3.2392535 -3.2138478 -3.2138478 -1.9850344 -1.9850344 -1.9849288 -1.9849288 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789523 -1.9789523 -1.9788800 -1.9788800 -1.9768791 -1.9768791 -1.9754376 -1.9754376 -1.9744518 -1.9744518 -1.9730350 -1.9730350 -0.1573047 -0.1573047 -0.0269765 -0.0269765 0.1825280 0.1825280 0.3697681 0.3697681 0.3910241 0.3910241 0.4377753 0.4377753 0.5217875 0.5217875 0.5533487 0.5533487 0.5907343 0.5907343 0.6652934 0.6652934 0.6949307 0.6949307 0.8178406 0.8178406 1.0041634 1.0041634 1.1098099 1.1098099 1.1604365 1.1604365 1.1920971 1.1920971 1.2806613 1.2806613 1.5735944 1.5735944 1.7384552 1.7384552 1.7895524 1.7895524 1.8937070 1.8937070 1.9571231 1.9571231 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43806 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392535 -3.2392535 -3.2138478 -3.2138478 -1.9850340 -1.9850340 -1.9849292 -1.9849292 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789524 -1.9789524 -1.9788801 -1.9788801 -1.9768791 -1.9768791 -1.9754374 -1.9754374 -1.9744518 -1.9744518 -1.9730352 -1.9730352 -0.1572779 -0.1572779 -0.0270216 -0.0270216 0.1825039 0.1825039 0.3699498 0.3699498 0.3908565 0.3908565 0.4377793 0.4377793 0.5217904 0.5217904 0.5533885 0.5533885 0.5908511 0.5908511 0.6652743 0.6652743 0.6947873 0.6947873 0.8178389 0.8178389 1.0045051 1.0045051 1.1096634 1.1096634 1.1600722 1.1600722 1.1927652 1.1927652 1.2798421 1.2798421 1.5735960 1.5735960 1.7388016 1.7388016 1.7892128 1.7892128 1.8940395 1.8940395 1.9577767 1.9577767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43919 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392535 -3.2392535 -3.2138478 -3.2138478 -1.9850336 -1.9850336 -1.9849297 -1.9849297 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789524 -1.9789524 -1.9788802 -1.9788802 -1.9768791 -1.9768791 -1.9754373 -1.9754373 -1.9744517 -1.9744517 -1.9730354 -1.9730354 -0.1572514 -0.1572514 -0.0270659 -0.0270659 0.1824802 0.1824802 0.3701311 0.3701311 0.3906889 0.3906889 0.4377833 0.4377833 0.5217930 0.5217930 0.5534274 0.5534274 0.5909672 0.5909672 0.6652553 0.6652553 0.6946460 0.6946460 0.8178373 0.8178373 1.0048424 1.0048424 1.1095202 1.1095202 1.1597073 1.1597073 1.1934403 1.1934403 1.2790233 1.2790233 1.5735975 1.5735975 1.7391460 1.7391460 1.7888746 1.7888746 1.8943636 1.8943636 1.9584345 1.9584345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44032 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392535 -3.2392535 -3.2138478 -3.2138478 -1.9850332 -1.9850332 -1.9849302 -1.9849302 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789524 -1.9789524 -1.9788803 -1.9788803 -1.9768791 -1.9768791 -1.9754372 -1.9754372 -1.9744516 -1.9744516 -1.9730356 -1.9730356 -0.1572255 -0.1572255 -0.0271094 -0.0271094 0.1824570 0.1824570 0.3703121 0.3703121 0.3905215 0.3905215 0.4377872 0.4377872 0.5217953 0.5217953 0.5534652 0.5534652 0.5910824 0.5910824 0.6652362 0.6652362 0.6945069 0.6945069 0.8178356 0.8178356 1.0051754 1.0051754 1.1093801 1.1093801 1.1593423 1.1593423 1.1941218 1.1941218 1.2782051 1.2782051 1.5735990 1.5735990 1.7394883 1.7394883 1.7885379 1.7885379 1.8946794 1.8946794 1.9590962 1.9590962 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3645.612 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44144 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850328 -1.9850328 -1.9849306 -1.9849306 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789524 -1.9789524 -1.9788804 -1.9788804 -1.9768792 -1.9768792 -1.9754370 -1.9754370 -1.9744515 -1.9744515 -1.9730358 -1.9730358 -0.1571999 -0.1571999 -0.0271522 -0.0271522 0.1824341 0.1824341 0.3704927 0.3704927 0.3903541 0.3903541 0.4377910 0.4377910 0.5217974 0.5217974 0.5535021 0.5535021 0.5911967 0.5911967 0.6652173 0.6652173 0.6943699 0.6943699 0.8178340 0.8178340 1.0055040 1.0055040 1.1092432 1.1092432 1.1589779 1.1589779 1.1948092 1.1948092 1.2773874 1.2773874 1.5736004 1.5736004 1.7398284 1.7398284 1.7882028 1.7882028 1.8949869 1.8949869 1.9597613 1.9597613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44257 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850324 -1.9850324 -1.9849311 -1.9849311 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789524 -1.9789524 -1.9788804 -1.9788804 -1.9768792 -1.9768792 -1.9754369 -1.9754369 -1.9744515 -1.9744515 -1.9730360 -1.9730360 -0.1571749 -0.1571749 -0.0271943 -0.0271943 0.1824118 0.1824118 0.3706730 0.3706730 0.3901869 0.3901869 0.4377948 0.4377948 0.5217994 0.5217994 0.5535379 0.5535379 0.5913100 0.5913100 0.6651983 0.6651983 0.6942351 0.6942351 0.8178323 0.8178323 1.0058280 1.0058280 1.1091094 1.1091094 1.1586147 1.1586147 1.1955020 1.1955020 1.2765702 1.2765702 1.5736018 1.5736018 1.7401663 1.7401663 1.7878694 1.7878694 1.8952864 1.8952864 1.9604295 1.9604295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44369 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850320 -1.9850320 -1.9849316 -1.9849316 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788805 -1.9788805 -1.9768792 -1.9768792 -1.9754368 -1.9754368 -1.9744514 -1.9744514 -1.9730362 -1.9730362 -0.1571502 -0.1571502 -0.0272355 -0.0272355 0.1823898 0.1823898 0.3708528 0.3708528 0.3900198 0.3900198 0.4377984 0.4377984 0.5218011 0.5218011 0.5535729 0.5535729 0.5914223 0.5914223 0.6651794 0.6651794 0.6941025 0.6941025 0.8178307 0.8178307 1.0061474 1.0061474 1.1089788 1.1089788 1.1582531 1.1582531 1.1961996 1.1961996 1.2757537 1.2757537 1.5736031 1.5736031 1.7405020 1.7405020 1.7875377 1.7875377 1.8955778 1.8955778 1.9611005 1.9611005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44482 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850316 -1.9850316 -1.9849320 -1.9849320 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788806 -1.9788806 -1.9768792 -1.9768792 -1.9754367 -1.9754367 -1.9744513 -1.9744513 -1.9730364 -1.9730364 -0.1571261 -0.1571261 -0.0272761 -0.0272761 0.1823683 0.1823683 0.3710323 0.3710323 0.3898528 0.3898528 0.4378020 0.4378020 0.5218026 0.5218026 0.5536068 0.5536068 0.5915335 0.5915335 0.6651606 0.6651606 0.6939721 0.6939721 0.8178291 0.8178291 1.0064622 1.0064622 1.1088513 1.1088513 1.1578937 1.1578937 1.1969018 1.1969018 1.2749377 1.2749377 1.5736043 1.5736043 1.7408354 1.7408354 1.7872079 1.7872079 1.8958613 1.8958613 1.9617738 1.9617738 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44595 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850312 -1.9850312 -1.9849324 -1.9849324 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788807 -1.9788807 -1.9768792 -1.9768792 -1.9754366 -1.9754366 -1.9744512 -1.9744512 -1.9730366 -1.9730366 -0.1571023 -0.1571023 -0.0273158 -0.0273158 0.1823473 0.1823473 0.3712113 0.3712113 0.3896860 0.3896860 0.4378056 0.4378056 0.5218039 0.5218039 0.5536399 0.5536399 0.5916435 0.5916435 0.6651419 0.6651419 0.6938440 0.6938440 0.8178275 0.8178275 1.0067722 1.0067722 1.1087268 1.1087268 1.1575368 1.1575368 1.1976082 1.1976082 1.2741224 1.2741224 1.5736055 1.5736055 1.7411663 1.7411663 1.7868801 1.7868801 1.8961369 1.8961369 1.9624490 1.9624490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3645.612 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44707 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850308 -1.9850308 -1.9849329 -1.9849329 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788807 -1.9788807 -1.9768792 -1.9768792 -1.9754364 -1.9754364 -1.9744512 -1.9744512 -1.9730368 -1.9730368 -0.1570791 -0.1570791 -0.0273547 -0.0273547 0.1823267 0.1823267 0.3713899 0.3713899 0.3895194 0.3895194 0.4378090 0.4378090 0.5218051 0.5218051 0.5536720 0.5536720 0.5917524 0.5917524 0.6651232 0.6651232 0.6937182 0.6937182 0.8178259 0.8178259 1.0070773 1.0070773 1.1086055 1.1086055 1.1571829 1.1571829 1.1983184 1.1983184 1.2733077 1.2733077 1.5736067 1.5736067 1.7414948 1.7414948 1.7865543 1.7865543 1.8964048 1.8964048 1.9631258 1.9631258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44820 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850305 -1.9850305 -1.9849333 -1.9849333 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788808 -1.9788808 -1.9768792 -1.9768792 -1.9754363 -1.9754363 -1.9744511 -1.9744511 -1.9730370 -1.9730370 -0.1570563 -0.1570563 -0.0273929 -0.0273929 0.1823065 0.1823065 0.3715681 0.3715681 0.3893530 0.3893530 0.4378124 0.4378124 0.5218061 0.5218061 0.5537032 0.5537032 0.5918599 0.5918599 0.6651047 0.6651047 0.6935946 0.6935946 0.8178243 0.8178243 1.0073776 1.0073776 1.1084873 1.1084873 1.1568323 1.1568323 1.1990322 1.1990322 1.2724937 1.2724937 1.5736078 1.5736078 1.7418207 1.7418207 1.7862306 1.7862306 1.8966651 1.8966651 1.9638036 1.9638036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44932 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850301 -1.9850301 -1.9849337 -1.9849337 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788809 -1.9788809 -1.9768793 -1.9768793 -1.9754362 -1.9754362 -1.9744510 -1.9744510 -1.9730372 -1.9730372 -0.1570339 -0.1570339 -0.0274303 -0.0274303 0.1822867 0.1822867 0.3717457 0.3717457 0.3891869 0.3891869 0.4378158 0.4378158 0.5218070 0.5218070 0.5537335 0.5537335 0.5919662 0.5919662 0.6650863 0.6650863 0.6934734 0.6934734 0.8178228 0.8178228 1.0076728 1.0076728 1.1083721 1.1083721 1.1564854 1.1564854 1.1997492 1.1997492 1.2716804 1.2716804 1.5736088 1.5736088 1.7421440 1.7421440 1.7859093 1.7859093 1.8969178 1.8969178 1.9644821 1.9644821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45045 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850297 -1.9850297 -1.9849342 -1.9849342 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788809 -1.9788809 -1.9768793 -1.9768793 -1.9754361 -1.9754361 -1.9744510 -1.9744510 -1.9730374 -1.9730374 -0.1570120 -0.1570120 -0.0274669 -0.0274669 0.1822674 0.1822674 0.3719229 0.3719229 0.3890209 0.3890209 0.4378190 0.4378190 0.5218077 0.5218077 0.5537630 0.5537630 0.5920710 0.5920710 0.6650680 0.6650680 0.6933545 0.6933545 0.8178212 0.8178212 1.0079630 1.0079630 1.1082599 1.1082599 1.1561424 1.1561424 1.2004693 1.2004693 1.2708679 1.2708679 1.5736098 1.5736098 1.7424646 1.7424646 1.7855903 1.7855903 1.8971631 1.8971631 1.9651608 1.9651608 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45158 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850294 -1.9850294 -1.9849346 -1.9849346 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788810 -1.9788810 -1.9768793 -1.9768793 -1.9754360 -1.9754360 -1.9744509 -1.9744509 -1.9730376 -1.9730376 -0.1569906 -0.1569906 -0.0275028 -0.0275028 0.1822485 0.1822485 0.3720995 0.3720995 0.3888553 0.3888553 0.4378222 0.4378222 0.5218083 0.5218083 0.5537915 0.5537915 0.5921745 0.5921745 0.6650499 0.6650499 0.6932380 0.6932380 0.8178197 0.8178197 1.0082480 1.0082480 1.1081508 1.1081508 1.1558038 1.1558038 1.2011922 1.2011922 1.2700561 1.2700561 1.5736108 1.5736108 1.7427823 1.7427823 1.7852738 1.7852738 1.8974011 1.8974011 1.9658391 1.9658391 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3645.612 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45270 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850290 -1.9850290 -1.9849350 -1.9849350 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788811 -1.9788811 -1.9768793 -1.9768793 -1.9754359 -1.9754359 -1.9744508 -1.9744508 -1.9730377 -1.9730377 -0.1569697 -0.1569697 -0.0275378 -0.0275378 0.1822301 0.1822301 0.3722755 0.3722755 0.3886900 0.3886900 0.4378253 0.4378253 0.5218087 0.5218087 0.5538192 0.5538192 0.5922764 0.5922764 0.6650319 0.6650319 0.6931238 0.6931238 0.8178182 0.8178182 1.0085278 1.0085278 1.1080447 1.1080447 1.1554696 1.1554696 1.2019177 1.2019177 1.2692452 1.2692452 1.5736117 1.5736117 1.7430971 1.7430971 1.7849599 1.7849599 1.8976319 1.8976319 1.9665166 1.9665166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3341.811 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2864.410 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45383 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850286 -1.9850286 -1.9849354 -1.9849354 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788812 -1.9788812 -1.9768793 -1.9768793 -1.9754358 -1.9754358 -1.9744508 -1.9744508 -1.9730379 -1.9730379 -0.1569492 -0.1569492 -0.0275721 -0.0275721 0.1822121 0.1822121 0.3724509 0.3724509 0.3885250 0.3885250 0.4378284 0.4378284 0.5218091 0.5218091 0.5538461 0.5538461 0.5923767 0.5923767 0.6650141 0.6650141 0.6930121 0.6930121 0.8178168 0.8178168 1.0088022 1.0088022 1.1079416 1.1079416 1.1551403 1.1551403 1.2026456 1.2026456 1.2684351 1.2684351 1.5736126 1.5736126 1.7434088 1.7434088 1.7846488 1.7846488 1.8978556 1.8978556 1.9671928 1.9671928 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2864.410 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45495 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850283 -1.9850283 -1.9849358 -1.9849358 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788812 -1.9788812 -1.9768793 -1.9768793 -1.9754357 -1.9754357 -1.9744507 -1.9744507 -1.9730381 -1.9730381 -0.1569292 -0.1569292 -0.0276055 -0.0276055 0.1821945 0.1821945 0.3726257 0.3726257 0.3883604 0.3883604 0.4378313 0.4378313 0.5218093 0.5218093 0.5538722 0.5538722 0.5924755 0.5924755 0.6649965 0.6649965 0.6929028 0.6929028 0.8178153 0.8178153 1.0090713 1.0090713 1.1078414 1.1078414 1.1548161 1.1548161 1.2033757 1.2033757 1.2676259 1.2676259 1.5736134 1.5736134 1.7437175 1.7437175 1.7843405 1.7843405 1.8980723 1.8980723 1.9678672 1.9678672 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45608 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850279 -1.9850279 -1.9849362 -1.9849362 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788813 -1.9788813 -1.9768793 -1.9768793 -1.9754356 -1.9754356 -1.9744506 -1.9744506 -1.9730382 -1.9730382 -0.1569097 -0.1569097 -0.0276382 -0.0276382 0.1821773 0.1821773 0.3727999 0.3727999 0.3881963 0.3881963 0.4378342 0.4378342 0.5218094 0.5218094 0.5538974 0.5538974 0.5925726 0.5925726 0.6649790 0.6649790 0.6927959 0.6927959 0.8178139 0.8178139 1.0093350 1.0093350 1.1077442 1.1077442 1.1544972 1.1544972 1.2041078 1.2041078 1.2668176 1.2668176 1.5736142 1.5736142 1.7440228 1.7440228 1.7840353 1.7840353 1.8982821 1.8982821 1.9685392 1.9685392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45721 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850276 -1.9850276 -1.9849366 -1.9849366 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788813 -1.9788813 -1.9768793 -1.9768793 -1.9754355 -1.9754355 -1.9744506 -1.9744506 -1.9730384 -1.9730384 -0.1568906 -0.1568906 -0.0276701 -0.0276701 0.1821606 0.1821606 0.3729733 0.3729733 0.3880325 0.3880325 0.4378371 0.4378371 0.5218094 0.5218094 0.5539218 0.5539218 0.5926680 0.5926680 0.6649618 0.6649618 0.6926915 0.6926915 0.8178125 0.8178125 1.0095931 1.0095931 1.1076499 1.1076499 1.1541837 1.1541837 1.2048417 1.2048417 1.2660104 1.2660104 1.5736150 1.5736150 1.7443247 1.7443247 1.7837333 1.7837333 1.8984851 1.8984851 1.9692083 1.9692083 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45833 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850273 -1.9850273 -1.9849370 -1.9849370 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788814 -1.9788814 -1.9768794 -1.9768794 -1.9754354 -1.9754354 -1.9744505 -1.9744505 -1.9730385 -1.9730385 -0.1568720 -0.1568720 -0.0277011 -0.0277011 0.1821444 0.1821444 0.3731459 0.3731459 0.3878693 0.3878693 0.4378398 0.4378398 0.5218094 0.5218094 0.5539454 0.5539454 0.5927616 0.5927616 0.6649448 0.6649448 0.6925895 0.6925895 0.8178112 0.8178112 1.0098455 1.0098455 1.1075585 1.1075585 1.1538760 1.1538760 1.2055774 1.2055774 1.2652041 1.2652041 1.5736157 1.5736157 1.7446231 1.7446231 1.7834346 1.7834346 1.8986814 1.8986814 1.9698738 1.9698738 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45946 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850269 -1.9850269 -1.9849373 -1.9849373 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788815 -1.9788815 -1.9768794 -1.9768794 -1.9754353 -1.9754353 -1.9744504 -1.9744504 -1.9730387 -1.9730387 -0.1568539 -0.1568539 -0.0277314 -0.0277314 0.1821285 0.1821285 0.3733178 0.3733178 0.3877066 0.3877066 0.4378425 0.4378425 0.5218092 0.5218092 0.5539683 0.5539683 0.5928534 0.5928534 0.6649281 0.6649281 0.6924901 0.6924901 0.8178098 0.8178098 1.0100923 1.0100923 1.1074700 1.1074700 1.1535742 1.1535742 1.2063146 1.2063146 1.2643990 1.2643990 1.5736164 1.5736164 1.7449178 1.7449178 1.7831394 1.7831394 1.8988712 1.8988712 1.9705353 1.9705353 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3341.811 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3645.612 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46059 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850266 -1.9850266 -1.9849377 -1.9849377 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788815 -1.9788815 -1.9768794 -1.9768794 -1.9754352 -1.9754352 -1.9744504 -1.9744504 -1.9730388 -1.9730388 -0.1568362 -0.1568362 -0.0277609 -0.0277609 0.1821131 0.1821131 0.3734888 0.3734888 0.3875446 0.3875446 0.4378451 0.4378451 0.5218090 0.5218090 0.5539904 0.5539904 0.5929433 0.5929433 0.6649116 0.6649116 0.6923932 0.6923932 0.8178085 0.8178085 1.0103333 1.0103333 1.1073843 1.1073843 1.1532785 1.1532785 1.2070533 1.2070533 1.2635951 1.2635951 1.5736170 1.5736170 1.7452087 1.7452087 1.7828478 1.7828478 1.8990545 1.8990545 1.9711920 1.9711920 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46171 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850263 -1.9850263 -1.9849381 -1.9849381 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789525 -1.9789525 -1.9788816 -1.9788816 -1.9768794 -1.9768794 -1.9754351 -1.9754351 -1.9744503 -1.9744503 -1.9730390 -1.9730390 -0.1568191 -0.1568191 -0.0277895 -0.0277895 0.1820982 0.1820982 0.3736589 0.3736589 0.3873832 0.3873832 0.4378476 0.4378476 0.5218088 0.5218088 0.5540117 0.5540117 0.5930313 0.5930313 0.6648954 0.6648954 0.6922988 0.6922988 0.8178072 0.8178072 1.0105685 1.0105685 1.1073015 1.1073015 1.1529891 1.1529891 1.2077931 1.2077931 1.2627924 1.2627924 1.5736177 1.5736177 1.7454956 1.7454956 1.7825601 1.7825601 1.8992314 1.8992314 1.9718433 1.9718433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46284 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850260 -1.9850260 -1.9849384 -1.9849384 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789524 -1.9789524 -1.9788816 -1.9788816 -1.9768794 -1.9768794 -1.9754351 -1.9754351 -1.9744503 -1.9744503 -1.9730391 -1.9730391 -0.1568024 -0.1568024 -0.0278174 -0.0278174 0.1820836 0.1820836 0.3738280 0.3738280 0.3872225 0.3872225 0.4378501 0.4378501 0.5218084 0.5218084 0.5540322 0.5540322 0.5931173 0.5931173 0.6648795 0.6648795 0.6922070 0.6922070 0.8178060 0.8178060 1.0107978 1.0107978 1.1072215 1.1072215 1.1527062 1.1527062 1.2085340 1.2085340 1.2619910 1.2619910 1.5736182 1.5736182 1.7457783 1.7457783 1.7822764 1.7822764 1.8994020 1.8994020 1.9724886 1.9724886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46396 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850257 -1.9850257 -1.9849388 -1.9849388 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789524 -1.9789524 -1.9788817 -1.9788817 -1.9768794 -1.9768794 -1.9754350 -1.9754350 -1.9744502 -1.9744502 -1.9730392 -1.9730392 -0.1567862 -0.1567862 -0.0278444 -0.0278444 0.1820695 0.1820695 0.3739961 0.3739961 0.3870625 0.3870625 0.4378525 0.4378525 0.5218080 0.5218080 0.5540521 0.5540521 0.5932013 0.5932013 0.6648638 0.6648638 0.6921177 0.6921177 0.8178048 0.8178048 1.0110211 1.0110211 1.1071442 1.1071442 1.1524299 1.1524299 1.2092759 1.2092759 1.2611910 1.2611910 1.5736188 1.5736188 1.7460566 1.7460566 1.7819969 1.7819969 1.8995665 1.8995665 1.9731273 1.9731273 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46509 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850254 -1.9850254 -1.9849391 -1.9849391 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789524 -1.9789524 -1.9788817 -1.9788817 -1.9768795 -1.9768795 -1.9754349 -1.9754349 -1.9744502 -1.9744502 -1.9730394 -1.9730394 -0.1567705 -0.1567705 -0.0278706 -0.0278706 0.1820559 0.1820559 0.3741631 0.3741631 0.3869035 0.3869035 0.4378548 0.4378548 0.5218076 0.5218076 0.5540712 0.5540712 0.5932832 0.5932832 0.6648485 0.6648485 0.6920310 0.6920310 0.8178036 0.8178036 1.0112383 1.0112383 1.1070697 1.1070697 1.1521605 1.1521605 1.2100185 1.2100185 1.2603925 1.2603925 1.5736193 1.5736193 1.7463305 1.7463305 1.7817219 1.7817219 1.8997249 1.8997249 1.9737586 1.9737586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46622 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850251 -1.9850251 -1.9849394 -1.9849394 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789524 -1.9789524 -1.9788818 -1.9788818 -1.9768795 -1.9768795 -1.9754348 -1.9754348 -1.9744501 -1.9744501 -1.9730395 -1.9730395 -0.1567553 -0.1567553 -0.0278960 -0.0278960 0.1820427 0.1820427 0.3743289 0.3743289 0.3867453 0.3867453 0.4378571 0.4378571 0.5218071 0.5218071 0.5540896 0.5540896 0.5933630 0.5933630 0.6648335 0.6648335 0.6919470 0.6919470 0.8178024 0.8178024 1.0114494 1.0114494 1.1069980 1.1069980 1.1518980 1.1518980 1.2107617 1.2107617 1.2595956 1.2595956 1.5736198 1.5736198 1.7465996 1.7465996 1.7814514 1.7814514 1.8998773 1.8998773 1.9743818 1.9743818 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46734 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850248 -1.9850248 -1.9849398 -1.9849398 -1.9824080 -1.9824080 -1.9797128 -1.9797128 -1.9789524 -1.9789524 -1.9788818 -1.9788818 -1.9768795 -1.9768795 -1.9754347 -1.9754347 -1.9744501 -1.9744501 -1.9730396 -1.9730396 -0.1567406 -0.1567406 -0.0279206 -0.0279206 0.1820299 0.1820299 0.3744935 0.3744935 0.3865882 0.3865882 0.4378593 0.4378593 0.5218066 0.5218066 0.5541073 0.5541073 0.5934407 0.5934407 0.6648188 0.6648188 0.6918655 0.6918655 0.8178013 0.8178013 1.0116544 1.0116544 1.1069289 1.1069289 1.1516426 1.1516426 1.2115053 1.2115053 1.2588004 1.2588004 1.5736203 1.5736203 1.7468638 1.7468638 1.7811859 1.7811859 1.9000239 1.9000239 1.9749962 1.9749962 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46847 0.50000 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392536 -3.2392536 -3.2138478 -3.2138478 -1.9850245 -1.9850245 -1.9849401 -1.9849401 -1.9824079 -1.9824079 -1.9797128 -1.9797128 -1.9789523 -1.9789523 -1.9788819 -1.9788819 -1.9768795 -1.9768795 -1.9754347 -1.9754347 -1.9744500 -1.9744500 -1.9730397 -1.9730397 -0.1567263 -0.1567263 -0.0279444 -0.0279444 0.1820175 0.1820175 0.3746566 0.3746566 0.3864323 0.3864323 0.4378614 0.4378614 0.5218061 0.5218061 0.5541243 0.5541243 0.5935161 0.5935161 0.6648045 0.6648045 0.6917866 0.6917866 0.8178002 0.8178002 1.0118530 1.0118530 1.1068625 1.1068625 1.1513945 1.1513945 1.2122492 1.2122492 1.2580071 1.2580071 1.5736208 1.5736208 1.7471228 1.7471228 1.7809254 1.7809254 1.9001646 1.9001646 1.9756011 1.9756011 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46959 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850295 -1.9850295 -1.9849424 -1.9849424 -1.9824120 -1.9824120 -1.9797144 -1.9797144 -1.9789606 -1.9789606 -1.9789012 -1.9789012 -1.9768932 -1.9768932 -1.9754355 -1.9754355 -1.9744561 -1.9744561 -1.9730403 -1.9730403 -0.1567126 -0.1567126 -0.0279678 -0.0279678 0.1820056 0.1820056 0.3748180 0.3748180 0.3862764 0.3862764 0.4378634 0.4378634 0.5218013 0.5218013 0.5541401 0.5541401 0.5935893 0.5935893 0.6647854 0.6647854 0.6917103 0.6917103 0.8177979 0.8177979 1.0120448 1.0120448 1.1067987 1.1067987 1.1511536 1.1511536 1.2129918 1.2129918 1.2572157 1.2572157 1.5736212 1.5736212 1.7473765 1.7473765 1.7806691 1.7806691 1.9002989 1.9002989 1.9761942 1.9761942 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47072 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850293 -1.9850293 -1.9849427 -1.9849427 -1.9824120 -1.9824120 -1.9797144 -1.9797144 -1.9789607 -1.9789607 -1.9789012 -1.9789012 -1.9768932 -1.9768932 -1.9754354 -1.9754354 -1.9744561 -1.9744561 -1.9730405 -1.9730405 -0.1566993 -0.1566993 -0.0279899 -0.0279899 0.1819941 0.1819941 0.3749781 0.3749781 0.3861230 0.3861230 0.4378653 0.4378653 0.5218007 0.5218007 0.5541557 0.5541557 0.5936602 0.5936602 0.6647718 0.6647718 0.6916367 0.6916367 0.8177969 0.8177969 1.0122307 1.0122307 1.1067376 1.1067376 1.1509205 1.1509205 1.2137355 1.2137355 1.2564266 1.2564266 1.5736216 1.5736216 1.7476245 1.7476245 1.7804195 1.7804195 1.9004283 1.9004283 1.9767777 1.9767777 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47185 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850290 -1.9850290 -1.9849429 -1.9849429 -1.9824120 -1.9824120 -1.9797144 -1.9797144 -1.9789607 -1.9789607 -1.9789013 -1.9789013 -1.9768932 -1.9768932 -1.9754354 -1.9754354 -1.9744561 -1.9744561 -1.9730406 -1.9730406 -0.1566865 -0.1566865 -0.0280112 -0.0280112 0.1819830 0.1819830 0.3751364 0.3751364 0.3859711 0.3859711 0.4378672 0.4378672 0.5218001 0.5218001 0.5541707 0.5541707 0.5937288 0.5937288 0.6647586 0.6647586 0.6915659 0.6915659 0.8177959 0.8177959 1.0124102 1.0124102 1.1066791 1.1066791 1.1506950 1.1506950 1.2144789 1.2144789 1.2556399 1.2556399 1.5736219 1.5736219 1.7478667 1.7478667 1.7801756 1.7801756 1.9005521 1.9005521 1.9773493 1.9773493 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47297 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850288 -1.9850288 -1.9849432 -1.9849432 -1.9824120 -1.9824120 -1.9797144 -1.9797144 -1.9789607 -1.9789607 -1.9789013 -1.9789013 -1.9768932 -1.9768932 -1.9754353 -1.9754353 -1.9744560 -1.9744560 -1.9730407 -1.9730407 -0.1566742 -0.1566742 -0.0280317 -0.0280317 0.1819724 0.1819724 0.3752928 0.3752928 0.3858208 0.3858208 0.4378690 0.4378690 0.5217995 0.5217995 0.5541850 0.5541850 0.5937950 0.5937950 0.6647458 0.6647458 0.6914977 0.6914977 0.8177949 0.8177949 1.0125832 1.0125832 1.1066231 1.1066231 1.1504772 1.1504772 1.2152215 1.2152215 1.2548557 1.2548557 1.5736223 1.5736223 1.7481028 1.7481028 1.7799379 1.7799379 1.9006704 1.9006704 1.9779082 1.9779082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47410 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850286 -1.9850286 -1.9849434 -1.9849434 -1.9824120 -1.9824120 -1.9797144 -1.9797144 -1.9789608 -1.9789608 -1.9789014 -1.9789014 -1.9768932 -1.9768932 -1.9754353 -1.9754353 -1.9744560 -1.9744560 -1.9730407 -1.9730407 -0.1566624 -0.1566624 -0.0280514 -0.0280514 0.1819622 0.1819622 0.3754472 0.3754472 0.3856723 0.3856723 0.4378708 0.4378708 0.5217989 0.5217989 0.5541987 0.5541987 0.5938588 0.5938588 0.6647334 0.6647334 0.6914322 0.6914322 0.8177940 0.8177940 1.0127496 1.0127496 1.1065697 1.1065697 1.1502675 1.1502675 1.2159632 1.2159632 1.2540744 1.2540744 1.5736226 1.5736226 1.7483326 1.7483326 1.7797065 1.7797065 1.9007833 1.9007833 1.9784536 1.9784536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47523 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850284 -1.9850284 -1.9849436 -1.9849436 -1.9824120 -1.9824120 -1.9797144 -1.9797144 -1.9789608 -1.9789608 -1.9789014 -1.9789014 -1.9768932 -1.9768932 -1.9754352 -1.9754352 -1.9744560 -1.9744560 -1.9730408 -1.9730408 -0.1566511 -0.1566511 -0.0280702 -0.0280702 0.1819525 0.1819525 0.3755994 0.3755994 0.3855258 0.3855258 0.4378724 0.4378724 0.5217982 0.5217982 0.5542117 0.5542117 0.5939202 0.5939202 0.6647214 0.6647214 0.6913694 0.6913694 0.8177931 0.8177931 1.0129094 1.0129094 1.1065187 1.1065187 1.1500657 1.1500657 1.2167037 1.2167037 1.2532963 1.2532963 1.5736229 1.5736229 1.7485557 1.7485557 1.7794818 1.7794818 1.9008908 1.9008908 1.9789846 1.9789846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47635 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850282 -1.9850282 -1.9849439 -1.9849439 -1.9824120 -1.9824120 -1.9797144 -1.9797144 -1.9789608 -1.9789608 -1.9789014 -1.9789014 -1.9768932 -1.9768932 -1.9754351 -1.9754351 -1.9744560 -1.9744560 -1.9730409 -1.9730409 -0.1566403 -0.1566403 -0.0280883 -0.0280883 0.1819432 0.1819432 0.3757492 0.3757492 0.3853814 0.3853814 0.4378740 0.4378740 0.5217976 0.5217976 0.5542241 0.5542241 0.5939792 0.5939792 0.6647099 0.6647099 0.6913093 0.6913093 0.8177923 0.8177923 1.0130625 1.0130625 1.1064703 1.1064703 1.1498721 1.1498721 1.2174424 1.2174424 1.2525217 1.2525217 1.5736232 1.5736232 1.7487718 1.7487718 1.7792640 1.7792640 1.9009931 1.9009931 1.9795003 1.9795003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47748 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850280 -1.9850280 -1.9849441 -1.9849441 -1.9824120 -1.9824120 -1.9797144 -1.9797144 -1.9789609 -1.9789609 -1.9789015 -1.9789015 -1.9768932 -1.9768932 -1.9754351 -1.9754351 -1.9744560 -1.9744560 -1.9730410 -1.9730410 -0.1566300 -0.1566300 -0.0281055 -0.0281055 0.1819343 0.1819343 0.3758963 0.3758963 0.3852395 0.3852395 0.4378755 0.4378755 0.5217970 0.5217970 0.5542358 0.5542358 0.5940356 0.5940356 0.6646989 0.6646989 0.6912519 0.6912519 0.8177914 0.8177914 1.0132089 1.0132089 1.1064243 1.1064243 1.1496868 1.1496868 1.2181791 1.2181791 1.2517510 1.2517510 1.5736235 1.5736235 1.7489808 1.7489808 1.7790535 1.7790535 1.9010902 1.9010902 1.9799999 1.9799999 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47860 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850279 -1.9850279 -1.9849443 -1.9849443 -1.9824120 -1.9824120 -1.9797144 -1.9797144 -1.9789609 -1.9789609 -1.9789015 -1.9789015 -1.9768932 -1.9768932 -1.9754351 -1.9754351 -1.9744559 -1.9744559 -1.9730411 -1.9730411 -0.1566202 -0.1566202 -0.0281218 -0.0281218 0.1819258 0.1819258 0.3760406 0.3760406 0.3851001 0.3851001 0.4378770 0.4378770 0.5217964 0.5217964 0.5542470 0.5542470 0.5940894 0.5940894 0.6646883 0.6646883 0.6911973 0.6911973 0.8177907 0.8177907 1.0133485 1.0133485 1.1063808 1.1063808 1.1495098 1.1495098 1.2189131 1.2189131 1.2509847 1.2509847 1.5736238 1.5736238 1.7491822 1.7491822 1.7788504 1.7788504 1.9011822 1.9011822 1.9804826 1.9804826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47973 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850277 -1.9850277 -1.9849445 -1.9849445 -1.9824120 -1.9824120 -1.9797144 -1.9797144 -1.9789609 -1.9789609 -1.9789015 -1.9789015 -1.9768932 -1.9768932 -1.9754350 -1.9754350 -1.9744559 -1.9744559 -1.9730412 -1.9730412 -0.1566109 -0.1566109 -0.0281373 -0.0281373 0.1819178 0.1819178 0.3761817 0.3761817 0.3849636 0.3849636 0.4378783 0.4378783 0.5217958 0.5217958 0.5542575 0.5542575 0.5941407 0.5941407 0.6646781 0.6646781 0.6911454 0.6911454 0.8177899 0.8177899 1.0134812 1.0134812 1.1063396 1.1063396 1.1493413 1.1493413 1.2196439 1.2196439 1.2502235 1.2502235 1.5736240 1.5736240 1.7493759 1.7493759 1.7786552 1.7786552 1.9012691 1.9012691 1.9809473 1.9809473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48086 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850275 -1.9850275 -1.9849447 -1.9849447 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789610 -1.9789610 -1.9789015 -1.9789015 -1.9768932 -1.9768932 -1.9754350 -1.9754350 -1.9744559 -1.9744559 -1.9730412 -1.9730412 -0.1566021 -0.1566021 -0.0281520 -0.0281520 0.1819102 0.1819102 0.3763193 0.3763193 0.3848304 0.3848304 0.4378796 0.4378796 0.5217952 0.5217952 0.5542674 0.5542674 0.5941894 0.5941894 0.6646685 0.6646685 0.6910963 0.6910963 0.8177892 0.8177892 1.0136070 1.0136070 1.1063008 1.1063008 1.1491813 1.1491813 1.2203708 1.2203708 1.2494678 1.2494678 1.5736242 1.5736242 1.7495614 1.7495614 1.7784682 1.7784682 1.9013510 1.9013510 1.9813933 1.9813933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48198 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850274 -1.9850274 -1.9849448 -1.9849448 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789610 -1.9789610 -1.9789016 -1.9789016 -1.9768932 -1.9768932 -1.9754349 -1.9754349 -1.9744559 -1.9744559 -1.9730413 -1.9730413 -0.1565938 -0.1565938 -0.0281659 -0.0281659 0.1819031 0.1819031 0.3764532 0.3764532 0.3847007 0.3847007 0.4378809 0.4378809 0.5217946 0.5217946 0.5542767 0.5542767 0.5942355 0.5942355 0.6646594 0.6646594 0.6910499 0.6910499 0.8177885 0.8177885 1.0137259 1.0137259 1.1062644 1.1062644 1.1490300 1.1490300 1.2210929 1.2210929 1.2487187 1.2487187 1.5736245 1.5736245 1.7497385 1.7497385 1.7782896 1.7782896 1.9014279 1.9014279 1.9818197 1.9818197 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48311 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850272 -1.9850272 -1.9849450 -1.9849450 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789610 -1.9789610 -1.9789016 -1.9789016 -1.9768932 -1.9768932 -1.9754349 -1.9754349 -1.9744559 -1.9744559 -1.9730414 -1.9730414 -0.1565860 -0.1565860 -0.0281789 -0.0281789 0.1818964 0.1818964 0.3765829 0.3765829 0.3845748 0.3845748 0.4378820 0.4378820 0.5217941 0.5217941 0.5542854 0.5542854 0.5942789 0.5942789 0.6646507 0.6646507 0.6910063 0.6910063 0.8177879 0.8177879 1.0138378 1.0138378 1.1062304 1.1062304 1.1488874 1.1488874 1.2218092 1.2218092 1.2479771 1.2479771 1.5736246 1.5736246 1.7499068 1.7499068 1.7781199 1.7781199 1.9014999 1.9014999 1.9822256 1.9822256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48423 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850271 -1.9850271 -1.9849452 -1.9849452 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789610 -1.9789610 -1.9789016 -1.9789016 -1.9768932 -1.9768932 -1.9754349 -1.9754349 -1.9744558 -1.9744558 -1.9730414 -1.9730414 -0.1565787 -0.1565787 -0.0281911 -0.0281911 0.1818901 0.1818901 0.3767081 0.3767081 0.3844533 0.3844533 0.4378831 0.4378831 0.5217935 0.5217935 0.5542936 0.5542936 0.5943196 0.5943196 0.6646426 0.6646426 0.6909655 0.6909655 0.8177873 0.8177873 1.0139427 1.0139427 1.1061986 1.1061986 1.1487537 1.1487537 1.2225185 1.2225185 1.2472443 1.2472443 1.5736248 1.5736248 1.7500661 1.7500661 1.7779592 1.7779592 1.9015670 1.9015670 1.9826101 1.9826101 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48536 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850270 -1.9850270 -1.9849453 -1.9849453 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789611 -1.9789611 -1.9789016 -1.9789016 -1.9768932 -1.9768932 -1.9754348 -1.9754348 -1.9744558 -1.9744558 -1.9730415 -1.9730415 -0.1565718 -0.1565718 -0.0282024 -0.0282024 0.1818842 0.1818842 0.3768283 0.3768283 0.3843365 0.3843365 0.4378841 0.4378841 0.5217930 0.5217930 0.5543011 0.5543011 0.5943577 0.5943577 0.6646350 0.6646350 0.6909274 0.6909274 0.8177868 0.8177868 1.0140406 1.0140406 1.1061691 1.1061691 1.1486288 1.1486288 1.2232192 1.2232192 1.2465217 1.2465217 1.5736250 1.5736250 1.7502161 1.7502161 1.7778080 1.7778080 1.9016293 1.9016293 1.9829724 1.9829724 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48649 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850268 -1.9850268 -1.9849454 -1.9849454 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789611 -1.9789611 -1.9789016 -1.9789016 -1.9768932 -1.9768932 -1.9754348 -1.9754348 -1.9744558 -1.9744558 -1.9730415 -1.9730415 -0.1565655 -0.1565655 -0.0282130 -0.0282130 0.1818788 0.1818788 0.3769431 0.3769431 0.3842248 0.3842248 0.4378850 0.4378850 0.5217926 0.5217926 0.5543081 0.5543081 0.5943930 0.5943930 0.6646279 0.6646279 0.6908922 0.6908922 0.8177863 0.8177863 1.0141313 1.0141313 1.1061419 1.1061419 1.1485129 1.1485129 1.2239094 1.2239094 1.2458113 1.2458113 1.5736251 1.5736251 1.7503564 1.7503564 1.7776664 1.7776664 1.9016868 1.9016868 1.9833116 1.9833116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48761 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850267 -1.9850267 -1.9849456 -1.9849456 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789611 -1.9789611 -1.9789017 -1.9789017 -1.9768932 -1.9768932 -1.9754348 -1.9754348 -1.9744558 -1.9744558 -1.9730416 -1.9730416 -0.1565597 -0.1565597 -0.0282226 -0.0282226 0.1818738 0.1818738 0.3770519 0.3770519 0.3841189 0.3841189 0.4378859 0.4378859 0.5217921 0.5217921 0.5543145 0.5543145 0.5944255 0.5944255 0.6646214 0.6646214 0.6908598 0.6908598 0.8177858 0.8177858 1.0142149 1.0142149 1.1061170 1.1061170 1.1484060 1.1484060 1.2245867 1.2245867 1.2451154 1.2451154 1.5736253 1.5736253 1.7504867 1.7504867 1.7775350 1.7775350 1.9017396 1.9017396 1.9836271 1.9836271 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48874 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850266 -1.9850266 -1.9849457 -1.9849457 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789611 -1.9789611 -1.9789017 -1.9789017 -1.9768932 -1.9768932 -1.9754347 -1.9754347 -1.9744558 -1.9744558 -1.9730416 -1.9730416 -0.1565544 -0.1565544 -0.0282315 -0.0282315 0.1818693 0.1818693 0.3771541 0.3771541 0.3840193 0.3840193 0.4378866 0.4378866 0.5217917 0.5217917 0.5543203 0.5543203 0.5944553 0.5944553 0.6646154 0.6646154 0.6908301 0.6908301 0.8177854 0.8177854 1.0142914 1.0142914 1.1060943 1.1060943 1.1483082 1.1483082 1.2252481 1.2252481 1.2444370 1.2444370 1.5736254 1.5736254 1.7506068 1.7506068 1.7774138 1.7774138 1.9017876 1.9017876 1.9839179 1.9839179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48986 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850265 -1.9850265 -1.9849458 -1.9849458 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789611 -1.9789611 -1.9789017 -1.9789017 -1.9768932 -1.9768932 -1.9754347 -1.9754347 -1.9744558 -1.9744558 -1.9730417 -1.9730417 -0.1565496 -0.1565496 -0.0282395 -0.0282395 0.1818652 0.1818652 0.3772493 0.3772493 0.3839265 0.3839265 0.4378873 0.4378873 0.5217913 0.5217913 0.5543256 0.5543256 0.5944823 0.5944823 0.6646099 0.6646099 0.6908033 0.6908033 0.8177850 0.8177850 1.0143606 1.0143606 1.1060738 1.1060738 1.1482195 1.1482195 1.2258899 1.2258899 1.2437800 1.2437800 1.5736255 1.5736255 1.7507164 1.7507164 1.7773032 1.7773032 1.9018310 1.9018310 1.9841834 1.9841834 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49099 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850265 -1.9850265 -1.9849459 -1.9849459 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789611 -1.9789611 -1.9789017 -1.9789017 -1.9768932 -1.9768932 -1.9754347 -1.9754347 -1.9744558 -1.9744558 -1.9730417 -1.9730417 -0.1565453 -0.1565453 -0.0282466 -0.0282466 0.1818615 0.1818615 0.3773367 0.3773367 0.3838412 0.3838412 0.4378880 0.4378880 0.5217910 0.5217910 0.5543303 0.5543303 0.5945065 0.5945065 0.6646050 0.6646050 0.6907793 0.6907793 0.8177846 0.8177846 1.0144227 1.0144227 1.1060555 1.1060555 1.1481400 1.1481400 1.2265071 1.2265071 1.2431492 1.2431492 1.5736256 1.5736256 1.7508153 1.7508153 1.7772035 1.7772035 1.9018698 1.9018698 1.9844230 1.9844230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49212 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850264 -1.9850264 -1.9849460 -1.9849460 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789612 -1.9789612 -1.9789017 -1.9789017 -1.9768932 -1.9768932 -1.9754347 -1.9754347 -1.9744558 -1.9744558 -1.9730417 -1.9730417 -0.1565415 -0.1565415 -0.0282529 -0.0282529 0.1818583 0.1818583 0.3774158 0.3774158 0.3837640 0.3837640 0.4378885 0.4378885 0.5217907 0.5217907 0.5543344 0.5543344 0.5945279 0.5945279 0.6646007 0.6646007 0.6907580 0.6907580 0.8177843 0.8177843 1.0144775 1.0144775 1.1060393 1.1060393 1.1480698 1.1480698 1.2270936 1.2270936 1.2425507 1.2425507 1.5736257 1.5736257 1.7509031 1.7509031 1.7771150 1.7771150 1.9019039 1.9019039 1.9846359 1.9846359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49324 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850263 -1.9850263 -1.9849460 -1.9849460 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789612 -1.9789612 -1.9789017 -1.9789017 -1.9768932 -1.9768932 -1.9754347 -1.9754347 -1.9744558 -1.9744558 -1.9730418 -1.9730418 -0.1565383 -0.1565383 -0.0282584 -0.0282584 0.1818554 0.1818554 0.3774860 0.3774860 0.3836955 0.3836955 0.4378890 0.4378890 0.5217904 0.5217904 0.5543380 0.5543380 0.5945464 0.5945464 0.6645969 0.6645969 0.6907397 0.6907397 0.8177840 0.8177840 1.0145250 1.0145250 1.1060254 1.1060254 1.1480089 1.1480089 1.2276414 1.2276414 1.2419925 1.2419925 1.5736258 1.5736258 1.7509796 1.7509796 1.7770377 1.7770377 1.9019334 1.9019334 1.9848216 1.9848216 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49437 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850263 -1.9850263 -1.9849461 -1.9849461 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789612 -1.9789612 -1.9789017 -1.9789017 -1.9768932 -1.9768932 -1.9754347 -1.9754347 -1.9744558 -1.9744558 -1.9730418 -1.9730418 -0.1565355 -0.1565355 -0.0282630 -0.0282630 0.1818531 0.1818531 0.3775466 0.3775466 0.3836363 0.3836363 0.4378894 0.4378894 0.5217902 0.5217902 0.5543410 0.5543410 0.5945621 0.5945621 0.6645937 0.6645937 0.6907241 0.6907241 0.8177838 0.8177838 1.0145652 1.0145652 1.1060136 1.1060136 1.1479572 1.1479572 1.2281407 1.2281407 1.2414843 1.2414843 1.5736258 1.5736258 1.7510448 1.7510448 1.7769720 1.7769720 1.9019584 1.9019584 1.9849797 1.9849797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49550 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850262 -1.9850262 -1.9849461 -1.9849461 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789612 -1.9789612 -1.9789017 -1.9789017 -1.9768932 -1.9768932 -1.9754347 -1.9754347 -1.9744557 -1.9744557 -1.9730418 -1.9730418 -0.1565332 -0.1565332 -0.0282668 -0.0282668 0.1818511 0.1818511 0.3775971 0.3775971 0.3835869 0.3835869 0.4378898 0.4378898 0.5217900 0.5217900 0.5543435 0.5543435 0.5945750 0.5945750 0.6645911 0.6645911 0.6907114 0.6907114 0.8177836 0.8177836 1.0145982 1.0145982 1.1060040 1.1060040 1.1479149 1.1479149 1.2285795 1.2285795 1.2410383 1.2410383 1.5736259 1.5736259 1.7510983 1.7510983 1.7769180 1.7769180 1.9019788 1.9019788 1.9851096 1.9851096 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49662 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850262 -1.9850262 -1.9849462 -1.9849462 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789612 -1.9789612 -1.9789017 -1.9789017 -1.9768932 -1.9768932 -1.9754346 -1.9754346 -1.9744557 -1.9744557 -1.9730418 -1.9730418 -0.1565314 -0.1565314 -0.0282698 -0.0282698 0.1818496 0.1818496 0.3776369 0.3776369 0.3835479 0.3835479 0.4378900 0.4378900 0.5217899 0.5217899 0.5543454 0.5543454 0.5945850 0.5945850 0.6645891 0.6645891 0.6907015 0.6907015 0.8177835 0.8177835 1.0146238 1.0146238 1.1059965 1.1059965 1.1478820 1.1478820 1.2289439 1.2289439 1.2406683 1.2406683 1.5736259 1.5736259 1.7511401 1.7511401 1.7768758 1.7768758 1.9019946 1.9019946 1.9852110 1.9852110 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49775 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850262 -1.9850262 -1.9849462 -1.9849462 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789612 -1.9789612 -1.9789018 -1.9789018 -1.9768932 -1.9768932 -1.9754346 -1.9754346 -1.9744557 -1.9744557 -1.9730418 -1.9730418 -0.1565302 -0.1565302 -0.0282719 -0.0282719 0.1818485 0.1818485 0.3776657 0.3776657 0.3835198 0.3835198 0.4378902 0.4378902 0.5217898 0.5217898 0.5543468 0.5543468 0.5945922 0.5945922 0.6645876 0.6645876 0.6906944 0.6906944 0.8177834 0.8177834 1.0146422 1.0146422 1.1059912 1.1059912 1.1478585 1.1478585 1.2292190 1.2292190 1.2403893 1.2403893 1.5736259 1.5736259 1.7511701 1.7511701 1.7768456 1.7768456 1.9020060 1.9020060 1.9852837 1.9852837 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49887 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850262 -1.9850262 -1.9849462 -1.9849462 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789612 -1.9789612 -1.9789018 -1.9789018 -1.9768932 -1.9768932 -1.9754346 -1.9754346 -1.9744557 -1.9744557 -1.9730418 -1.9730418 -0.1565294 -0.1565294 -0.0282731 -0.0282731 0.1818479 0.1818479 0.3776831 0.3776831 0.3835028 0.3835028 0.4378903 0.4378903 0.5217897 0.5217897 0.5543476 0.5543476 0.5945965 0.5945965 0.6645868 0.6645868 0.6906901 0.6906901 0.8177833 0.8177833 1.0146531 1.0146531 1.1059880 1.1059880 1.1478444 1.1478444 1.2293908 1.2293908 1.2402150 1.2402150 1.5736260 1.5736260 1.7511881 1.7511881 1.7768274 1.7768274 1.9020127 1.9020127 1.9853274 1.9853274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.50000 T MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850262 -1.9850262 -1.9849462 -1.9849462 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789612 -1.9789612 -1.9789018 -1.9789018 -1.9768932 -1.9768932 -1.9754346 -1.9754346 -1.9744557 -1.9744557 -1.9730418 -1.9730418 -0.1565292 -0.1565292 -0.0282736 -0.0282736 0.1818476 0.1818476 0.3776889 0.3776889 0.3834971 0.3834971 0.4378903 0.4378903 0.5217897 0.5217897 0.5543479 0.5543479 0.5945979 0.5945979 0.6645865 0.6645865 0.6906887 0.6906887 0.8177833 0.8177833 1.0146568 1.0146568 1.1059869 1.1059869 1.1478397 1.1478397 1.2294494 1.2294494 1.2401557 1.2401557 1.5736260 1.5736260 1.7511941 1.7511941 1.7768214 1.7768214 1.9020150 1.9020150 1.9853420 1.9853420 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49945 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850261 -1.9850261 -1.9849462 -1.9849462 -1.9824121 -1.9824121 -1.9797144 -1.9797144 -1.9789612 -1.9789612 -1.9789018 -1.9789018 -1.9768932 -1.9768932 -1.9754346 -1.9754346 -1.9744557 -1.9744557 -1.9730418 -1.9730418 -0.1565308 -0.1565308 -0.0282732 -0.0282732 0.1818487 0.1818487 0.3776839 0.3776839 0.3835025 0.3835025 0.4378901 0.4378901 0.5217896 0.5217896 0.5543479 0.5543479 0.5945979 0.5945979 0.6645866 0.6645866 0.6906890 0.6906890 0.8177839 0.8177839 1.0146553 1.0146553 1.1059877 1.1059877 1.1478406 1.1478406 1.2294343 1.2294343 1.2401735 1.2401735 1.5736258 1.5736258 1.7511827 1.7511827 1.7768330 1.7768330 1.9020145 1.9020145 1.9853411 1.9853411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49890 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488858 -3.2488858 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850261 -1.9850261 -1.9849462 -1.9849462 -1.9824121 -1.9824121 -1.9797145 -1.9797145 -1.9789612 -1.9789612 -1.9789017 -1.9789017 -1.9768932 -1.9768932 -1.9754346 -1.9754346 -1.9744557 -1.9744557 -1.9730418 -1.9730418 -0.1565356 -0.1565356 -0.0282721 -0.0282721 0.1818517 0.1818517 0.3776688 0.3776688 0.3835186 0.3835186 0.4378894 0.4378894 0.5217894 0.5217894 0.5543479 0.5543479 0.5945978 0.5945978 0.6645869 0.6645869 0.6906898 0.6906898 0.8177858 0.8177858 1.0146507 1.0146507 1.1059900 1.1059900 1.1478432 1.1478432 1.2293896 1.2293896 1.2402267 1.2402267 1.5736252 1.5736252 1.7511488 1.7511488 1.7768678 1.7768678 1.9020130 1.9020130 1.9853383 1.9853383 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49835 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488857 -3.2488857 -3.2392537 -3.2392537 -3.2138481 -3.2138481 -1.9850261 -1.9850261 -1.9849463 -1.9849463 -1.9824121 -1.9824121 -1.9797145 -1.9797145 -1.9789612 -1.9789612 -1.9789017 -1.9789017 -1.9768932 -1.9768932 -1.9754347 -1.9754347 -1.9744557 -1.9744557 -1.9730418 -1.9730418 -0.1565437 -0.1565437 -0.0282702 -0.0282702 0.1818567 0.1818567 0.3776438 0.3776438 0.3835453 0.3835453 0.4378882 0.4378882 0.5217890 0.5217890 0.5543480 0.5543480 0.5945976 0.5945976 0.6645875 0.6645875 0.6906913 0.6906913 0.8177888 0.8177888 1.0146430 1.0146430 1.1059939 1.1059939 1.1478477 1.1478477 1.2293160 1.2293160 1.2403143 1.2403143 1.5736243 1.5736243 1.7510925 1.7510925 1.7769257 1.7769257 1.9020106 1.9020106 1.9853338 1.9853338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49780 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488856 -3.2488856 -3.2392538 -3.2392538 -3.2138481 -3.2138481 -1.9850261 -1.9850261 -1.9849463 -1.9849463 -1.9824121 -1.9824121 -1.9797146 -1.9797146 -1.9789611 -1.9789611 -1.9789017 -1.9789017 -1.9768932 -1.9768932 -1.9754347 -1.9754347 -1.9744557 -1.9744557 -1.9730418 -1.9730418 -0.1565550 -0.1565550 -0.0282675 -0.0282675 0.1818638 0.1818638 0.3776092 0.3776092 0.3835823 0.3835823 0.4378865 0.4378865 0.5217885 0.5217885 0.5543480 0.5543480 0.5945973 0.5945973 0.6645883 0.6645883 0.6906933 0.6906933 0.8177932 0.8177932 1.0146323 1.0146323 1.1059993 1.1059993 1.1478538 1.1478538 1.2292150 1.2292150 1.2404350 1.2404350 1.5736230 1.5736230 1.7510141 1.7510141 1.7770063 1.7770063 1.9020072 1.9020072 1.9853274 1.9853274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49725 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488855 -3.2488855 -3.2392538 -3.2392538 -3.2138482 -3.2138482 -1.9850260 -1.9850260 -1.9849464 -1.9849464 -1.9824120 -1.9824120 -1.9797147 -1.9797147 -1.9789611 -1.9789611 -1.9789017 -1.9789017 -1.9768932 -1.9768932 -1.9754347 -1.9754347 -1.9744557 -1.9744557 -1.9730418 -1.9730418 -0.1565695 -0.1565695 -0.0282641 -0.0282641 0.1818729 0.1818729 0.3775652 0.3775652 0.3836293 0.3836293 0.4378843 0.4378843 0.5217879 0.5217879 0.5543480 0.5543480 0.5945969 0.5945969 0.6645893 0.6645893 0.6906958 0.6906958 0.8177987 0.8177987 1.0146185 1.0146185 1.1060063 1.1060063 1.1478618 1.1478618 1.2290884 1.2290884 1.2405870 1.2405870 1.5736213 1.5736213 1.7509140 1.7509140 1.7771092 1.7771092 1.9020028 1.9020028 1.9853192 1.9853192 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49670 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488854 -3.2488854 -3.2392538 -3.2392538 -3.2138482 -3.2138482 -1.9850260 -1.9850260 -1.9849465 -1.9849465 -1.9824120 -1.9824120 -1.9797148 -1.9797148 -1.9789610 -1.9789610 -1.9789016 -1.9789016 -1.9768932 -1.9768932 -1.9754348 -1.9754348 -1.9744557 -1.9744557 -1.9730418 -1.9730418 -0.1565872 -0.1565872 -0.0282600 -0.0282600 0.1818840 0.1818840 0.3775125 0.3775125 0.3836859 0.3836859 0.4378816 0.4378816 0.5217871 0.5217871 0.5543481 0.5543481 0.5945965 0.5945965 0.6645906 0.6645906 0.6906989 0.6906989 0.8178055 0.8178055 1.0146016 1.0146016 1.1060149 1.1060149 1.1478715 1.1478715 1.2289381 1.2289381 1.2407681 1.2407681 1.5736193 1.5736193 1.7507927 1.7507927 1.7772339 1.7772339 1.9019974 1.9019974 1.9853092 1.9853092 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49615 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488852 -3.2488852 -3.2392538 -3.2392538 -3.2138482 -3.2138482 -1.9850259 -1.9850259 -1.9849466 -1.9849466 -1.9824120 -1.9824120 -1.9797149 -1.9797149 -1.9789610 -1.9789610 -1.9789016 -1.9789016 -1.9768932 -1.9768932 -1.9754348 -1.9754348 -1.9744558 -1.9744558 -1.9730418 -1.9730418 -0.1566081 -0.1566081 -0.0282551 -0.0282551 0.1818971 0.1818971 0.3774513 0.3774513 0.3837516 0.3837516 0.4378785 0.4378785 0.5217861 0.5217861 0.5543481 0.5543481 0.5945960 0.5945960 0.6645921 0.6645921 0.6907026 0.6907026 0.8178135 0.8178135 1.0145817 1.0145817 1.1060250 1.1060250 1.1478830 1.1478830 1.2287665 1.2287665 1.2409764 1.2409764 1.5736169 1.5736169 1.7506508 1.7506508 1.7773799 1.7773799 1.9019910 1.9019910 1.9852975 1.9852975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49559 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488850 -3.2488850 -3.2392538 -3.2392538 -3.2138482 -3.2138482 -1.9850259 -1.9850259 -1.9849467 -1.9849467 -1.9824119 -1.9824119 -1.9797151 -1.9797151 -1.9789609 -1.9789609 -1.9789015 -1.9789015 -1.9768932 -1.9768932 -1.9754349 -1.9754349 -1.9744558 -1.9744558 -1.9730418 -1.9730418 -0.1566323 -0.1566323 -0.0282495 -0.0282495 0.1819123 0.1819123 0.3773822 0.3773822 0.3838258 0.3838258 0.4378749 0.4378749 0.5217850 0.5217850 0.5543482 0.5543482 0.5945954 0.5945954 0.6645938 0.6645938 0.6907069 0.6907069 0.8178227 0.8178227 1.0145587 1.0145587 1.1060366 1.1060366 1.1478962 1.1478962 1.2285757 1.2285757 1.2412093 1.2412093 1.5736141 1.5736141 1.7504890 1.7504890 1.7775463 1.7775463 1.9019836 1.9019836 1.9852839 1.9852839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49504 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488848 -3.2488848 -3.2392538 -3.2392538 -3.2138482 -3.2138482 -1.9850258 -1.9850258 -1.9849468 -1.9849468 -1.9824119 -1.9824119 -1.9797153 -1.9797153 -1.9789609 -1.9789609 -1.9789015 -1.9789015 -1.9768932 -1.9768932 -1.9754350 -1.9754350 -1.9744558 -1.9744558 -1.9730418 -1.9730418 -0.1566597 -0.1566597 -0.0282431 -0.0282431 0.1819295 0.1819295 0.3773057 0.3773057 0.3839081 0.3839081 0.4378708 0.4378708 0.5217838 0.5217838 0.5543483 0.5543483 0.5945947 0.5945947 0.6645958 0.6645958 0.6907118 0.6907118 0.8178332 0.8178332 1.0145327 1.0145327 1.1060498 1.1060498 1.1479111 1.1479111 1.2283680 1.2283680 1.2414649 1.2414649 1.5736109 1.5736109 1.7503079 1.7503079 1.7777326 1.7777326 1.9019753 1.9019753 1.9852686 1.9852686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49449 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488846 -3.2488846 -3.2392539 -3.2392539 -3.2138482 -3.2138482 -1.9850257 -1.9850257 -1.9849469 -1.9849469 -1.9824118 -1.9824118 -1.9797155 -1.9797155 -1.9789608 -1.9789608 -1.9789014 -1.9789014 -1.9768932 -1.9768932 -1.9754351 -1.9754351 -1.9744558 -1.9744558 -1.9730418 -1.9730418 -0.1566902 -0.1566902 -0.0282360 -0.0282360 0.1819487 0.1819487 0.3772224 0.3772224 0.3839980 0.3839980 0.4378662 0.4378662 0.5217824 0.5217824 0.5543483 0.5543483 0.5945940 0.5945940 0.6645979 0.6645979 0.6907172 0.6907172 0.8178449 0.8178449 1.0145036 1.0145036 1.1060645 1.1060645 1.1479277 1.1479277 1.2281455 1.2281455 1.2417409 1.2417409 1.5736074 1.5736074 1.7501085 1.7501085 1.7779379 1.7779379 1.9019659 1.9019659 1.9852516 1.9852516 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49394 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488846 -3.2488846 -3.2392539 -3.2392539 -3.2138483 -3.2138483 -1.9850759 -1.9850759 -1.9849489 -1.9849489 -1.9824290 -1.9824290 -1.9797289 -1.9797289 -1.9789801 -1.9789801 -1.9789069 -1.9789069 -1.9769050 -1.9769050 -1.9754371 -1.9754371 -1.9744633 -1.9744633 -1.9730466 -1.9730466 -0.1567240 -0.1567240 -0.0282284 -0.0282284 0.1819698 0.1819698 0.3771327 0.3771327 0.3840941 0.3840941 0.4378611 0.4378611 0.5217802 0.5217802 0.5543481 0.5543481 0.5945930 0.5945930 0.6645982 0.6645982 0.6907187 0.6907187 0.8178542 0.8178542 1.0144713 1.0144713 1.1060802 1.1060802 1.1479458 1.1479458 1.2279094 1.2279094 1.2420346 1.2420346 1.5736026 1.5736026 1.7498848 1.7498848 1.7781512 1.7781512 1.9019535 1.9019535 1.9852308 1.9852308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49339 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488844 -3.2488844 -3.2392540 -3.2392540 -3.2138483 -3.2138483 -1.9850759 -1.9850759 -1.9849490 -1.9849490 -1.9824290 -1.9824290 -1.9797291 -1.9797291 -1.9789801 -1.9789801 -1.9789068 -1.9789068 -1.9769050 -1.9769050 -1.9754372 -1.9754372 -1.9744633 -1.9744633 -1.9730466 -1.9730466 -0.1567610 -0.1567610 -0.0282198 -0.0282198 0.1819930 0.1819930 0.3770372 0.3770372 0.3841975 0.3841975 0.4378556 0.4378556 0.5217785 0.5217785 0.5543482 0.5543482 0.5945922 0.5945922 0.6646008 0.6646008 0.6907252 0.6907252 0.8178683 0.8178683 1.0144362 1.0144362 1.1060980 1.1060980 1.1479658 1.1479658 1.2276630 1.2276630 1.2423459 1.2423459 1.5735983 1.5735983 1.7496507 1.7496507 1.7783924 1.7783924 1.9019422 1.9019422 1.9852103 1.9852103 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49284 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488840 -3.2488840 -3.2392540 -3.2392540 -3.2138484 -3.2138484 -1.9850759 -1.9850759 -1.9849492 -1.9849492 -1.9824289 -1.9824289 -1.9797294 -1.9797294 -1.9789800 -1.9789800 -1.9789068 -1.9789068 -1.9769050 -1.9769050 -1.9754373 -1.9754373 -1.9744634 -1.9744634 -1.9730466 -1.9730466 -0.1568012 -0.1568012 -0.0282105 -0.0282105 0.1820183 0.1820183 0.3769363 0.3769363 0.3843070 0.3843070 0.4378496 0.4378496 0.5217767 0.5217767 0.5543482 0.5543482 0.5945912 0.5945912 0.6646037 0.6646037 0.6907323 0.6907323 0.8178837 0.8178837 1.0143980 1.0143980 1.1061173 1.1061173 1.1479874 1.1479874 1.2274071 1.2274071 1.2426724 1.2426724 1.5735937 1.5735937 1.7494006 1.7494006 1.7786502 1.7786502 1.9019298 1.9019298 1.9851882 1.9851882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49229 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488837 -3.2488837 -3.2392540 -3.2392540 -3.2138484 -3.2138484 -1.9850759 -1.9850759 -1.9849494 -1.9849494 -1.9824288 -1.9824288 -1.9797297 -1.9797297 -1.9789799 -1.9789799 -1.9789067 -1.9789067 -1.9769051 -1.9769051 -1.9754374 -1.9754374 -1.9744634 -1.9744634 -1.9730466 -1.9730466 -0.1568446 -0.1568446 -0.0282005 -0.0282005 0.1820456 0.1820456 0.3768305 0.3768305 0.3844220 0.3844220 0.4378432 0.4378432 0.5217747 0.5217747 0.5543483 0.5543483 0.5945903 0.5945903 0.6646067 0.6646067 0.6907400 0.6907400 0.8179003 0.8179003 1.0143569 1.0143569 1.1061382 1.1061382 1.1480107 1.1480107 1.2271432 1.2271432 1.2430126 1.2430126 1.5735887 1.5735887 1.7491355 1.7491355 1.7789237 1.7789237 1.9019164 1.9019164 1.9851644 1.9851644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49174 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488833 -3.2488833 -3.2392541 -3.2392541 -3.2138484 -3.2138484 -1.9850759 -1.9850759 -1.9849496 -1.9849496 -1.9824288 -1.9824288 -1.9797299 -1.9797299 -1.9789799 -1.9789799 -1.9789066 -1.9789066 -1.9769051 -1.9769051 -1.9754376 -1.9754376 -1.9744634 -1.9744634 -1.9730466 -1.9730466 -0.1568911 -0.1568911 -0.0281897 -0.0281897 0.1820749 0.1820749 0.3767202 0.3767202 0.3845422 0.3845422 0.4378363 0.4378363 0.5217725 0.5217725 0.5543484 0.5543484 0.5945892 0.5945892 0.6646100 0.6646100 0.6907482 0.6907482 0.8179181 0.8179181 1.0143127 1.0143127 1.1061606 1.1061606 1.1480355 1.1480355 1.2268726 1.2268726 1.2433652 1.2433652 1.5735833 1.5735833 1.7488561 1.7488561 1.7792120 1.7792120 1.9019020 1.9019020 1.9851390 1.9851390 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49119 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488829 -3.2488829 -3.2392541 -3.2392541 -3.2138484 -3.2138484 -1.9850759 -1.9850759 -1.9849498 -1.9849498 -1.9824287 -1.9824287 -1.9797303 -1.9797303 -1.9789798 -1.9789798 -1.9789065 -1.9789065 -1.9769052 -1.9769052 -1.9754377 -1.9754377 -1.9744634 -1.9744634 -1.9730466 -1.9730466 -0.1569408 -0.1569408 -0.0281783 -0.0281783 0.1821063 0.1821063 0.3766058 0.3766058 0.3846672 0.3846672 0.4378289 0.4378289 0.5217702 0.5217702 0.5543484 0.5543484 0.5945881 0.5945881 0.6646136 0.6646136 0.6907570 0.6907570 0.8179371 0.8179371 1.0142655 1.0142655 1.1061846 1.1061846 1.1480620 1.1480620 1.2265965 1.2265965 1.2437291 1.2437291 1.5735776 1.5735776 1.7485632 1.7485632 1.7795145 1.7795145 1.9018866 1.9018866 1.9851119 1.9851119 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49064 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488825 -3.2488825 -3.2392542 -3.2392542 -3.2138485 -3.2138485 -1.9850759 -1.9850759 -1.9849500 -1.9849500 -1.9824286 -1.9824286 -1.9797306 -1.9797306 -1.9789797 -1.9789797 -1.9789064 -1.9789064 -1.9769052 -1.9769052 -1.9754378 -1.9754378 -1.9744635 -1.9744635 -1.9730467 -1.9730467 -0.1569937 -0.1569937 -0.0281662 -0.0281662 0.1821397 0.1821397 0.3764876 0.3764876 0.3847967 0.3847967 0.4378210 0.4378210 0.5217678 0.5217678 0.5543484 0.5543484 0.5945870 0.5945870 0.6646173 0.6646173 0.6907664 0.6907664 0.8179574 0.8179574 1.0142153 1.0142153 1.1062101 1.1062101 1.1480900 1.1480900 1.2263159 1.2263159 1.2441033 1.2441033 1.5735716 1.5735716 1.7482576 1.7482576 1.7798302 1.7798302 1.9018701 1.9018701 1.9850833 1.9850833 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49009 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488821 -3.2488821 -3.2392542 -3.2392542 -3.2138485 -3.2138485 -1.9850759 -1.9850759 -1.9849502 -1.9849502 -1.9824285 -1.9824285 -1.9797309 -1.9797309 -1.9789796 -1.9789796 -1.9789063 -1.9789063 -1.9769053 -1.9769053 -1.9754380 -1.9754380 -1.9744635 -1.9744635 -1.9730467 -1.9730467 -0.1570498 -0.1570498 -0.0281534 -0.0281534 0.1821751 0.1821751 0.3763660 0.3763660 0.3849302 0.3849302 0.4378127 0.4378127 0.5217651 0.5217651 0.5543484 0.5543484 0.5945858 0.5945858 0.6646213 0.6646213 0.6907764 0.6907764 0.8179789 0.8179789 1.0141621 1.0141621 1.1062371 1.1062371 1.1481196 1.1481196 1.2260318 1.2260318 1.2444868 1.2444868 1.5735651 1.5735651 1.7479401 1.7479401 1.7801585 1.7801585 1.9018526 1.9018526 1.9850531 1.9850531 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48954 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488816 -3.2488816 -3.2392543 -3.2392543 -3.2138486 -3.2138486 -1.9850758 -1.9850758 -1.9849505 -1.9849505 -1.9824284 -1.9824284 -1.9797313 -1.9797313 -1.9789795 -1.9789795 -1.9789062 -1.9789062 -1.9769053 -1.9769053 -1.9754381 -1.9754381 -1.9744635 -1.9744635 -1.9730467 -1.9730467 -0.1571090 -0.1571090 -0.0281399 -0.0281399 0.1822126 0.1822126 0.3762413 0.3762413 0.3850675 0.3850675 0.4378040 0.4378040 0.5217624 0.5217624 0.5543484 0.5543484 0.5945846 0.5945846 0.6646254 0.6646254 0.6907869 0.6907869 0.8180015 0.8180015 1.0141060 1.0141060 1.1062657 1.1062657 1.1481507 1.1481507 1.2257448 1.2257448 1.2448789 1.2448789 1.5735583 1.5735583 1.7476115 1.7476115 1.7804986 1.7804986 1.9018340 1.9018340 1.9850215 1.9850215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48899 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249263 -3.2488811 -3.2488811 -3.2392543 -3.2392543 -3.2138486 -3.2138486 -1.9850758 -1.9850758 -1.9849507 -1.9849507 -1.9824283 -1.9824283 -1.9797317 -1.9797317 -1.9789794 -1.9789794 -1.9789060 -1.9789060 -1.9769054 -1.9769054 -1.9754383 -1.9754383 -1.9744636 -1.9744636 -1.9730467 -1.9730467 -0.1571714 -0.1571714 -0.0281257 -0.0281257 0.1822521 0.1822521 0.3761137 0.3761137 0.3852084 0.3852084 0.4377948 0.4377948 0.5217594 0.5217594 0.5543484 0.5543484 0.5945833 0.5945833 0.6646298 0.6646298 0.6907980 0.6907980 0.8180255 0.8180255 1.0140469 1.0140469 1.1062957 1.1062957 1.1481833 1.1481833 1.2254557 1.2254557 1.2452790 1.2452790 1.5735512 1.5735512 1.7472723 1.7472723 1.7808498 1.7808498 1.9018144 1.9018144 1.9849883 1.9849883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48844 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249263 -3.2488806 -3.2488806 -3.2392544 -3.2392544 -3.2138487 -3.2138487 -1.9850757 -1.9850757 -1.9849510 -1.9849510 -1.9824282 -1.9824282 -1.9797321 -1.9797321 -1.9789793 -1.9789793 -1.9789059 -1.9789059 -1.9769054 -1.9769054 -1.9754385 -1.9754385 -1.9744636 -1.9744636 -1.9730467 -1.9730467 -0.1572369 -0.1572369 -0.0281108 -0.0281108 0.1822936 0.1822936 0.3759834 0.3759834 0.3853525 0.3853525 0.4377851 0.4377851 0.5217563 0.5217563 0.5543483 0.5543483 0.5945821 0.5945821 0.6646345 0.6646345 0.6908097 0.6908097 0.8180506 0.8180506 1.0139848 1.0139848 1.1063273 1.1063273 1.1482173 1.1482173 1.2251653 1.2251653 1.2456863 1.2456863 1.5735436 1.5735436 1.7469232 1.7469232 1.7812115 1.7812115 1.9017938 1.9017938 1.9849537 1.9849537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48789 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249264 -5.7249264 -3.2488801 -3.2488801 -3.2392544 -3.2392544 -3.2138487 -3.2138487 -1.9850757 -1.9850757 -1.9849513 -1.9849513 -1.9824281 -1.9824281 -1.9797326 -1.9797326 -1.9789792 -1.9789792 -1.9789058 -1.9789058 -1.9769055 -1.9769055 -1.9754387 -1.9754387 -1.9744636 -1.9744636 -1.9730467 -1.9730467 -0.1573056 -0.1573056 -0.0280953 -0.0280953 0.1823372 0.1823372 0.3758508 0.3758508 0.3854997 0.3854997 0.4377750 0.4377750 0.5217530 0.5217530 0.5543483 0.5543483 0.5945808 0.5945808 0.6646393 0.6646393 0.6908220 0.6908220 0.8180769 0.8180769 1.0139199 1.0139199 1.1063604 1.1063604 1.1482527 1.1482527 1.2248739 1.2248739 1.2461004 1.2461004 1.5735358 1.5735358 1.7465650 1.7465650 1.7815830 1.7815830 1.9017720 1.9017720 1.9849176 1.9849176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48733 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249264 -5.7249264 -3.2488795 -3.2488795 -3.2392545 -3.2392545 -3.2138488 -3.2138488 -1.9850756 -1.9850756 -1.9849516 -1.9849516 -1.9824280 -1.9824280 -1.9797330 -1.9797330 -1.9789790 -1.9789790 -1.9789056 -1.9789056 -1.9769055 -1.9769055 -1.9754389 -1.9754389 -1.9744636 -1.9744636 -1.9730468 -1.9730468 -0.1573773 -0.1573773 -0.0280792 -0.0280792 0.1823828 0.1823828 0.3757160 0.3757160 0.3856498 0.3856498 0.4377645 0.4377645 0.5217495 0.5217495 0.5543481 0.5543481 0.5945794 0.5945794 0.6646443 0.6646443 0.6908348 0.6908348 0.8181044 0.8181044 1.0138519 1.0138519 1.1063950 1.1063950 1.1482895 1.1482895 1.2245822 1.2245822 1.2465208 1.2465208 1.5735276 1.5735276 1.7461981 1.7461981 1.7819638 1.7819638 1.9017492 1.9017492 1.9848802 1.9848802 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48678 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249265 -5.7249265 -3.2488784 -3.2488784 -3.2392544 -3.2392544 -3.2138486 -3.2138486 -1.9850697 -1.9850697 -1.9849507 -1.9849507 -1.9824239 -1.9824239 -1.9797319 -1.9797319 -1.9789636 -1.9789636 -1.9788920 -1.9788920 -1.9768930 -1.9768930 -1.9754380 -1.9754380 -1.9744573 -1.9744573 -1.9730464 -1.9730464 -0.1574522 -0.1574522 -0.0280620 -0.0280620 0.1824305 0.1824305 0.3755795 0.3755795 0.3858033 0.3858033 0.4377536 0.4377536 0.5217498 0.5217498 0.5543486 0.5543486 0.5945783 0.5945783 0.6646551 0.6646551 0.6908484 0.6908484 0.8181342 0.8181342 1.0137816 1.0137816 1.1064311 1.1064311 1.1483280 1.1483280 1.2242917 1.2242917 1.2469470 1.2469470 1.5735190 1.5735190 1.7458234 1.7458234 1.7823540 1.7823540 1.9017260 1.9017260 1.9848426 1.9848426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48623 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249265 -5.7249265 -3.2488778 -3.2488778 -3.2392545 -3.2392545 -3.2138486 -3.2138486 -1.9850696 -1.9850696 -1.9849510 -1.9849510 -1.9824237 -1.9824237 -1.9797324 -1.9797324 -1.9789635 -1.9789635 -1.9788919 -1.9788919 -1.9768931 -1.9768931 -1.9754382 -1.9754382 -1.9744574 -1.9744574 -1.9730464 -1.9730464 -0.1575302 -0.1575302 -0.0280445 -0.0280445 0.1824802 0.1824802 0.3754408 0.3754408 0.3859585 0.3859585 0.4377422 0.4377422 0.5217460 0.5217460 0.5543484 0.5543484 0.5945770 0.5945770 0.6646605 0.6646605 0.6908624 0.6908624 0.8181642 0.8181642 1.0137079 1.0137079 1.1064687 1.1064687 1.1483674 1.1483674 1.2240005 1.2240005 1.2473787 1.2473787 1.5735101 1.5735101 1.7454409 1.7454409 1.7827516 1.7827516 1.9017010 1.9017010 1.9848026 1.9848026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48568 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249266 -5.7249266 -3.2488772 -3.2488772 -3.2392546 -3.2392546 -3.2138487 -3.2138487 -1.9850695 -1.9850695 -1.9849513 -1.9849513 -1.9824236 -1.9824236 -1.9797329 -1.9797329 -1.9789634 -1.9789634 -1.9788918 -1.9788918 -1.9768931 -1.9768931 -1.9754384 -1.9754384 -1.9744574 -1.9744574 -1.9730464 -1.9730464 -0.1576113 -0.1576113 -0.0280265 -0.0280265 0.1825319 0.1825319 0.3753004 0.3753004 0.3861161 0.3861161 0.4377304 0.4377304 0.5217420 0.5217420 0.5543482 0.5543482 0.5945756 0.5945756 0.6646662 0.6646662 0.6908770 0.6908770 0.8181953 0.8181953 1.0136313 1.0136313 1.1065078 1.1065078 1.1484082 1.1484082 1.2237101 1.2237101 1.2478156 1.2478156 1.5735008 1.5735008 1.7450513 1.7450513 1.7831568 1.7831568 1.9016749 1.9016749 1.9847613 1.9847613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48513 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249266 -5.7249266 -3.2488765 -3.2488765 -3.2392546 -3.2392546 -3.2138487 -3.2138487 -1.9850694 -1.9850694 -1.9849517 -1.9849517 -1.9824235 -1.9824235 -1.9797335 -1.9797335 -1.9789632 -1.9789632 -1.9788917 -1.9788917 -1.9768932 -1.9768932 -1.9754386 -1.9754386 -1.9744575 -1.9744575 -1.9730464 -1.9730464 -0.1576955 -0.1576955 -0.0280078 -0.0280078 0.1825857 0.1825857 0.3751583 0.3751583 0.3862760 0.3862760 0.4377182 0.4377182 0.5217378 0.5217378 0.5543479 0.5543479 0.5945743 0.5945743 0.6646721 0.6646721 0.6908921 0.6908921 0.8182277 0.8182277 1.0135518 1.0135518 1.1065484 1.1065484 1.1484502 1.1484502 1.2234210 1.2234210 1.2482573 1.2482573 1.5734912 1.5734912 1.7446551 1.7446551 1.7835693 1.7835693 1.9016476 1.9016476 1.9847188 1.9847188 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48458 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249267 -5.7249267 -3.2488758 -3.2488758 -3.2392547 -3.2392547 -3.2138488 -3.2138488 -1.9850693 -1.9850693 -1.9849520 -1.9849520 -1.9824233 -1.9824233 -1.9797340 -1.9797340 -1.9789630 -1.9789630 -1.9788915 -1.9788915 -1.9768933 -1.9768933 -1.9754389 -1.9754389 -1.9744576 -1.9744576 -1.9730465 -1.9730465 -0.1577827 -0.1577827 -0.0279886 -0.0279886 0.1826416 0.1826416 0.3750148 0.3750148 0.3864379 0.3864379 0.4377055 0.4377055 0.5217335 0.5217335 0.5543476 0.5543476 0.5945730 0.5945730 0.6646782 0.6646782 0.6909079 0.6909079 0.8182612 0.8182612 1.0134695 1.0134695 1.1065905 1.1065905 1.1484934 1.1484934 1.2231333 1.2231333 1.2487035 1.2487035 1.5734812 1.5734812 1.7442528 1.7442528 1.7839885 1.7839885 1.9016193 1.9016193 1.9846752 1.9846752 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48403 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249267 -5.7249267 -3.2488751 -3.2488751 -3.2392548 -3.2392548 -3.2138489 -3.2138489 -1.9850692 -1.9850692 -1.9849524 -1.9849524 -1.9824232 -1.9824232 -1.9797346 -1.9797346 -1.9789629 -1.9789629 -1.9788914 -1.9788914 -1.9768934 -1.9768934 -1.9754391 -1.9754391 -1.9744576 -1.9744576 -1.9730465 -1.9730465 -0.1578730 -0.1578730 -0.0279687 -0.0279687 0.1826995 0.1826995 0.3748700 0.3748700 0.3866019 0.3866019 0.4376924 0.4376924 0.5217289 0.5217289 0.5543472 0.5543472 0.5945717 0.5945717 0.6646845 0.6646845 0.6909242 0.6909242 0.8182960 0.8182960 1.0133843 1.0133843 1.1066340 1.1066340 1.1485377 1.1485377 1.2228474 1.2228474 1.2491541 1.2491541 1.5734709 1.5734709 1.7438447 1.7438447 1.7844141 1.7844141 1.9015898 1.9015898 1.9846304 1.9846304 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48348 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249268 -5.7249268 -3.2488744 -3.2488744 -3.2392549 -3.2392549 -3.2138489 -3.2138489 -1.9850691 -1.9850691 -1.9849528 -1.9849528 -1.9824230 -1.9824230 -1.9797352 -1.9797352 -1.9789627 -1.9789627 -1.9788912 -1.9788912 -1.9768935 -1.9768935 -1.9754394 -1.9754394 -1.9744577 -1.9744577 -1.9730465 -1.9730465 -0.1579664 -0.1579664 -0.0279483 -0.0279483 0.1827594 0.1827594 0.3747238 0.3747238 0.3867677 0.3867677 0.4376790 0.4376790 0.5217242 0.5217242 0.5543467 0.5543467 0.5945704 0.5945704 0.6646910 0.6646910 0.6909411 0.6909411 0.8183319 0.8183319 1.0132963 1.0132963 1.1066791 1.1066791 1.1485832 1.1485832 1.2225635 1.2225635 1.2496087 1.2496087 1.5734603 1.5734603 1.7434312 1.7434312 1.7848457 1.7848457 1.9015591 1.9015591 1.9845845 1.9845845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48293 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249268 -5.7249268 -3.2488736 -3.2488736 -3.2392549 -3.2392549 -3.2138490 -3.2138490 -1.9850690 -1.9850690 -1.9849532 -1.9849532 -1.9824229 -1.9824229 -1.9797358 -1.9797358 -1.9789625 -1.9789625 -1.9788911 -1.9788911 -1.9768935 -1.9768935 -1.9754396 -1.9754396 -1.9744577 -1.9744577 -1.9730465 -1.9730465 -0.1580628 -0.1580628 -0.0279273 -0.0279273 0.1828214 0.1828214 0.3745765 0.3745765 0.3869354 0.3869354 0.4376651 0.4376651 0.5217192 0.5217192 0.5543462 0.5543462 0.5945692 0.5945692 0.6646977 0.6646977 0.6909586 0.6909586 0.8183690 0.8183690 1.0132055 1.0132055 1.1067256 1.1067256 1.1486297 1.1486297 1.2222818 1.2222818 1.2500673 1.2500673 1.5734493 1.5734493 1.7430126 1.7430126 1.7852830 1.7852830 1.9015273 1.9015273 1.9845377 1.9845377 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48238 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249269 -5.7249269 -3.2488728 -3.2488728 -3.2392550 -3.2392550 -3.2138491 -3.2138491 -1.9850688 -1.9850688 -1.9849536 -1.9849536 -1.9824227 -1.9824227 -1.9797365 -1.9797365 -1.9789623 -1.9789623 -1.9788909 -1.9788909 -1.9768936 -1.9768936 -1.9754399 -1.9754399 -1.9744578 -1.9744578 -1.9730466 -1.9730466 -0.1581623 -0.1581623 -0.0279058 -0.0279058 0.1828855 0.1828855 0.3744280 0.3744280 0.3871048 0.3871048 0.4376508 0.4376508 0.5217141 0.5217141 0.5543456 0.5543456 0.5945680 0.5945680 0.6647045 0.6647045 0.6909766 0.6909766 0.8184073 0.8184073 1.0131119 1.0131119 1.1067735 1.1067735 1.1486772 1.1486772 1.2220026 1.2220026 1.2505296 1.2505296 1.5734380 1.5734380 1.7425893 1.7425893 1.7857256 1.7857256 1.9014943 1.9014943 1.9844898 1.9844898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48183 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249270 -5.7249270 -3.2488720 -3.2488720 -3.2392551 -3.2392551 -3.2138491 -3.2138491 -1.9850687 -1.9850687 -1.9849541 -1.9849541 -1.9824225 -1.9824225 -1.9797372 -1.9797372 -1.9789621 -1.9789621 -1.9788908 -1.9788908 -1.9768937 -1.9768937 -1.9754402 -1.9754402 -1.9744578 -1.9744578 -1.9730466 -1.9730466 -0.1582647 -0.1582647 -0.0278837 -0.0278837 0.1829517 0.1829517 0.3742786 0.3742786 0.3872758 0.3872758 0.4376362 0.4376362 0.5217088 0.5217088 0.5543450 0.5543450 0.5945669 0.5945669 0.6647116 0.6647116 0.6909953 0.6909953 0.8184468 0.8184468 1.0130155 1.0130155 1.1068229 1.1068229 1.1487257 1.1487257 1.2217260 1.2217260 1.2509954 1.2509954 1.5734264 1.5734264 1.7421616 1.7421616 1.7861732 1.7861732 1.9014602 1.9014602 1.9844411 1.9844411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48128 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249270 -5.7249270 -3.2488711 -3.2488711 -3.2392552 -3.2392552 -3.2138492 -3.2138492 -1.9850685 -1.9850685 -1.9849545 -1.9849545 -1.9824223 -1.9824223 -1.9797378 -1.9797378 -1.9789619 -1.9789619 -1.9788906 -1.9788906 -1.9768938 -1.9768938 -1.9754405 -1.9754405 -1.9744579 -1.9744579 -1.9730466 -1.9730466 -0.1583702 -0.1583702 -0.0278611 -0.0278611 0.1830199 0.1830199 0.3741281 0.3741281 0.3874485 0.3874485 0.4376212 0.4376212 0.5217032 0.5217032 0.5543442 0.5543442 0.5945658 0.5945658 0.6647189 0.6647189 0.6910145 0.6910145 0.8184875 0.8184875 1.0129164 1.0129164 1.1068738 1.1068738 1.1487752 1.1487752 1.2214523 1.2214523 1.2514647 1.2514647 1.5734144 1.5734144 1.7417298 1.7417298 1.7866255 1.7866255 1.9014248 1.9014248 1.9843914 1.9843914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48073 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249271 -5.7249271 -3.2488703 -3.2488703 -3.2392553 -3.2392553 -3.2138493 -3.2138493 -1.9850684 -1.9850684 -1.9849550 -1.9849550 -1.9824222 -1.9824222 -1.9797386 -1.9797386 -1.9789617 -1.9789617 -1.9788904 -1.9788904 -1.9768939 -1.9768939 -1.9754408 -1.9754408 -1.9744579 -1.9744579 -1.9730466 -1.9730466 -0.1584787 -0.1584787 -0.0278380 -0.0278380 0.1830901 0.1830901 0.3739767 0.3739767 0.3876227 0.3876227 0.4376057 0.4376057 0.5216975 0.5216975 0.5543434 0.5543434 0.5945648 0.5945648 0.6647264 0.6647264 0.6910344 0.6910344 0.8185293 0.8185293 1.0128145 1.0128145 1.1069261 1.1069261 1.1488255 1.1488255 1.2211816 1.2211816 1.2519372 1.2519372 1.5734021 1.5734021 1.7412941 1.7412941 1.7870823 1.7870823 1.9013883 1.9013883 1.9843409 1.9843409 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48018 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249272 -5.7249272 -3.2488694 -3.2488694 -3.2392554 -3.2392554 -3.2138494 -3.2138494 -1.9850682 -1.9850682 -1.9849554 -1.9849554 -1.9824220 -1.9824220 -1.9797393 -1.9797393 -1.9789615 -1.9789615 -1.9788902 -1.9788902 -1.9768939 -1.9768939 -1.9754411 -1.9754411 -1.9744580 -1.9744580 -1.9730467 -1.9730467 -0.1585901 -0.1585901 -0.0278143 -0.0278143 0.1831625 0.1831625 0.3738244 0.3738244 0.3877984 0.3877984 0.4375900 0.4375900 0.5216915 0.5216915 0.5543425 0.5543425 0.5945639 0.5945639 0.6647340 0.6647340 0.6910548 0.6910548 0.8185724 0.8185724 1.0127099 1.0127099 1.1069798 1.1069798 1.1488767 1.1488767 1.2209141 1.2209141 1.2524128 1.2524128 1.5733894 1.5733894 1.7408548 1.7408548 1.7875433 1.7875433 1.9013505 1.9013505 1.9842897 1.9842897 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47963 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249272 -5.7249272 -3.2488684 -3.2488684 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9850681 -1.9850681 -1.9849559 -1.9849559 -1.9824218 -1.9824218 -1.9797400 -1.9797400 -1.9789612 -1.9789612 -1.9788900 -1.9788900 -1.9768940 -1.9768940 -1.9754414 -1.9754414 -1.9744581 -1.9744581 -1.9730467 -1.9730467 -0.1587045 -0.1587045 -0.0277902 -0.0277902 0.1832369 0.1832369 0.3736712 0.3736712 0.3879755 0.3879755 0.4375738 0.4375738 0.5216854 0.5216854 0.5543415 0.5543415 0.5945630 0.5945630 0.6647419 0.6647419 0.6910758 0.6910758 0.8186166 0.8186166 1.0126026 1.0126026 1.1070350 1.1070350 1.1489286 1.1489286 1.2206500 1.2206500 1.2528915 1.2528915 1.5733765 1.5733765 1.7404121 1.7404121 1.7880083 1.7880083 1.9013115 1.9013115 1.9842377 1.9842377 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47907 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249273 -5.7249273 -3.2488675 -3.2488675 -3.2392556 -3.2392556 -3.2138496 -3.2138496 -1.9850679 -1.9850679 -1.9849564 -1.9849564 -1.9824216 -1.9824216 -1.9797408 -1.9797408 -1.9789610 -1.9789610 -1.9788898 -1.9788898 -1.9768941 -1.9768941 -1.9754417 -1.9754417 -1.9744581 -1.9744581 -1.9730467 -1.9730467 -0.1588219 -0.1588219 -0.0277657 -0.0277657 0.1833134 0.1833134 0.3735173 0.3735173 0.3881540 0.3881540 0.4375573 0.4375573 0.5216790 0.5216790 0.5543403 0.5543403 0.5945623 0.5945623 0.6647499 0.6647499 0.6910974 0.6910974 0.8186619 0.8186619 1.0124926 1.0124926 1.1070915 1.1070915 1.1489813 1.1489813 1.2203893 1.2203893 1.2533731 1.2533731 1.5733632 1.5733632 1.7399662 1.7399662 1.7884770 1.7884770 1.9012712 1.9012712 1.9841850 1.9841850 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47852 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249274 -5.7249274 -3.2488665 -3.2488665 -3.2392557 -3.2392557 -3.2138496 -3.2138496 -1.9850677 -1.9850677 -1.9849569 -1.9849569 -1.9824214 -1.9824214 -1.9797416 -1.9797416 -1.9789608 -1.9789608 -1.9788896 -1.9788896 -1.9768942 -1.9768942 -1.9754420 -1.9754420 -1.9744582 -1.9744582 -1.9730467 -1.9730467 -0.1589422 -0.1589422 -0.0277406 -0.0277406 0.1833920 0.1833920 0.3733627 0.3733627 0.3883339 0.3883339 0.4375405 0.4375405 0.5216724 0.5216724 0.5543391 0.5543391 0.5945617 0.5945617 0.6647581 0.6647581 0.6911196 0.6911196 0.8187084 0.8187084 1.0123800 1.0123800 1.1071495 1.1071495 1.1490346 1.1490346 1.2201322 1.2201322 1.2538575 1.2538575 1.5733496 1.5733496 1.7395174 1.7395174 1.7889493 1.7889493 1.9012297 1.9012297 1.9841318 1.9841318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47797 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249275 -5.7249275 -3.2488655 -3.2488655 -3.2392558 -3.2392558 -3.2138497 -3.2138497 -1.9850675 -1.9850675 -1.9849575 -1.9849575 -1.9824211 -1.9824211 -1.9797424 -1.9797424 -1.9789605 -1.9789605 -1.9788894 -1.9788894 -1.9768943 -1.9768943 -1.9754424 -1.9754424 -1.9744582 -1.9744582 -1.9730468 -1.9730468 -0.1590654 -0.1590654 -0.0277152 -0.0277152 0.1834726 0.1834726 0.3732073 0.3732073 0.3885150 0.3885150 0.4375233 0.4375233 0.5216655 0.5216655 0.5543378 0.5543378 0.5945611 0.5945611 0.6647665 0.6647665 0.6911424 0.6911424 0.8187561 0.8187561 1.0122647 1.0122647 1.1072089 1.1072089 1.1490886 1.1490886 1.2198789 1.2198789 1.2543446 1.2543446 1.5733357 1.5733357 1.7390657 1.7390657 1.7894250 1.7894250 1.9011869 1.9011869 1.9840779 1.9840779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47742 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249275 -5.7249275 -3.2488645 -3.2488645 -3.2392559 -3.2392559 -3.2138498 -3.2138498 -1.9850673 -1.9850673 -1.9849580 -1.9849580 -1.9824209 -1.9824209 -1.9797433 -1.9797433 -1.9789602 -1.9789602 -1.9788892 -1.9788892 -1.9768943 -1.9768943 -1.9754427 -1.9754427 -1.9744583 -1.9744583 -1.9730468 -1.9730468 -0.1591916 -0.1591916 -0.0276893 -0.0276893 0.1835554 0.1835554 0.3730511 0.3730511 0.3886975 0.3886975 0.4375057 0.4375057 0.5216585 0.5216585 0.5543363 0.5543363 0.5945607 0.5945607 0.6647751 0.6647751 0.6911658 0.6911658 0.8188049 0.8188049 1.0121468 1.0121468 1.1072697 1.1072697 1.1491432 1.1491432 1.2196294 1.2196294 1.2548343 1.2548343 1.5733215 1.5733215 1.7386115 1.7386115 1.7899039 1.7899039 1.9011428 1.9011428 1.9840236 1.9840236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47687 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249276 -5.7249276 -3.2488635 -3.2488635 -3.2392560 -3.2392560 -3.2138499 -3.2138499 -1.9850671 -1.9850671 -1.9849586 -1.9849586 -1.9824207 -1.9824207 -1.9797441 -1.9797441 -1.9789600 -1.9789600 -1.9788890 -1.9788890 -1.9768944 -1.9768944 -1.9754431 -1.9754431 -1.9744583 -1.9744583 -1.9730468 -1.9730468 -0.1593206 -0.1593206 -0.0276630 -0.0276630 0.1836402 0.1836402 0.3728944 0.3728944 0.3888811 0.3888811 0.4374879 0.4374879 0.5216512 0.5216512 0.5543347 0.5543347 0.5945604 0.5945604 0.6647839 0.6647839 0.6911898 0.6911898 0.8188549 0.8188549 1.0120262 1.0120262 1.1073318 1.1073318 1.1491983 1.1491983 1.2193840 1.2193840 1.2553267 1.2553267 1.5733070 1.5733070 1.7381548 1.7381548 1.7903858 1.7903858 1.9010974 1.9010974 1.9839688 1.9839688 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47632 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249277 -5.7249277 -3.2488624 -3.2488624 -3.2392562 -3.2392562 -3.2138500 -3.2138500 -1.9850668 -1.9850668 -1.9849591 -1.9849591 -1.9824204 -1.9824204 -1.9797450 -1.9797450 -1.9789597 -1.9789597 -1.9788887 -1.9788887 -1.9768945 -1.9768945 -1.9754434 -1.9754434 -1.9744584 -1.9744584 -1.9730469 -1.9730469 -0.1594525 -0.1594525 -0.0276362 -0.0276362 0.1837272 0.1837272 0.3727370 0.3727370 0.3890660 0.3890660 0.4374697 0.4374697 0.5216437 0.5216437 0.5543330 0.5543330 0.5945603 0.5945603 0.6647928 0.6647928 0.6912143 0.6912143 0.8189061 0.8189061 1.0119031 1.0119031 1.1073953 1.1073953 1.1492538 1.1492538 1.2191427 1.2191427 1.2558215 1.2558215 1.5732921 1.5732921 1.7376959 1.7376959 1.7908705 1.7908705 1.9010507 1.9010507 1.9839136 1.9839136 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47577 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249278 -5.7249278 -3.2488613 -3.2488613 -3.2392563 -3.2392563 -3.2138501 -3.2138501 -1.9850666 -1.9850666 -1.9849597 -1.9849597 -1.9824202 -1.9824202 -1.9797459 -1.9797459 -1.9789594 -1.9789594 -1.9788885 -1.9788885 -1.9768946 -1.9768946 -1.9754438 -1.9754438 -1.9744585 -1.9744585 -1.9730469 -1.9730469 -0.1595873 -0.1595873 -0.0276092 -0.0276092 0.1838162 0.1838162 0.3725789 0.3725789 0.3892521 0.3892521 0.4374512 0.4374512 0.5216359 0.5216359 0.5543312 0.5543312 0.5945603 0.5945603 0.6648019 0.6648019 0.6912395 0.6912395 0.8189583 0.8189583 1.0117775 1.0117775 1.1074602 1.1074602 1.1493098 1.1493098 1.2189056 1.2189056 1.2563187 1.2563187 1.5732770 1.5732770 1.7372347 1.7372347 1.7913580 1.7913580 1.9010027 1.9010027 1.9838581 1.9838581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47522 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249279 -5.7249279 -3.2488602 -3.2488602 -3.2392564 -3.2392564 -3.2138502 -3.2138502 -1.9850664 -1.9850664 -1.9849603 -1.9849603 -1.9824200 -1.9824200 -1.9797469 -1.9797469 -1.9789591 -1.9789591 -1.9788883 -1.9788883 -1.9768947 -1.9768947 -1.9754442 -1.9754442 -1.9744585 -1.9744585 -1.9730469 -1.9730469 -0.1597249 -0.1597249 -0.0275817 -0.0275817 0.1839073 0.1839073 0.3724203 0.3724203 0.3894394 0.3894394 0.4374324 0.4374324 0.5216279 0.5216279 0.5543292 0.5543292 0.5945604 0.5945604 0.6648112 0.6648112 0.6912653 0.6912653 0.8190117 0.8190117 1.0116492 1.0116492 1.1075265 1.1075265 1.1493661 1.1493661 1.2186728 1.2186728 1.2568183 1.2568183 1.5732616 1.5732616 1.7367716 1.7367716 1.7918481 1.7918481 1.9009534 1.9009534 1.9838023 1.9838023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47467 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249280 -5.7249280 -3.2488590 -3.2488590 -3.2392565 -3.2392565 -3.2138503 -3.2138503 -1.9850661 -1.9850661 -1.9849609 -1.9849609 -1.9824197 -1.9824197 -1.9797478 -1.9797478 -1.9789588 -1.9789588 -1.9788880 -1.9788880 -1.9768948 -1.9768948 -1.9754446 -1.9754446 -1.9744586 -1.9744586 -1.9730469 -1.9730469 -0.1598654 -0.1598654 -0.0275539 -0.0275539 0.1840005 0.1840005 0.3722610 0.3722610 0.3896278 0.3896278 0.4374133 0.4374133 0.5216196 0.5216196 0.5543270 0.5543270 0.5945607 0.5945607 0.6648206 0.6648206 0.6912917 0.6912917 0.8190663 0.8190663 1.0115185 1.0115185 1.1075941 1.1075941 1.1494228 1.1494228 1.2184445 1.2184445 1.2573201 1.2573201 1.5732458 1.5732458 1.7363066 1.7363066 1.7923406 1.7923406 1.9009027 1.9009027 1.9837462 1.9837462 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47412 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249281 -5.7249281 -3.2488579 -3.2488579 -3.2392566 -3.2392566 -3.2138504 -3.2138504 -1.9850659 -1.9850659 -1.9849615 -1.9849615 -1.9824194 -1.9824194 -1.9797488 -1.9797488 -1.9789585 -1.9789585 -1.9788877 -1.9788877 -1.9768948 -1.9768948 -1.9754450 -1.9754450 -1.9744587 -1.9744587 -1.9730470 -1.9730470 -0.1600086 -0.1600086 -0.0275258 -0.0275258 0.1840958 0.1840958 0.3721012 0.3721012 0.3898173 0.3898173 0.4373939 0.4373939 0.5216111 0.5216111 0.5543247 0.5543247 0.5945613 0.5945613 0.6648302 0.6648302 0.6913187 0.6913187 0.8191220 0.8191220 1.0113853 1.0113853 1.1076630 1.1076630 1.1494797 1.1494797 1.2182207 1.2182207 1.2578242 1.2578242 1.5732298 1.5732298 1.7358398 1.7358398 1.7928355 1.7928355 1.9008506 1.9008506 1.9836900 1.9836900 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47357 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249282 -5.7249282 -3.2488567 -3.2488567 -3.2392568 -3.2392568 -3.2138505 -3.2138505 -1.9850656 -1.9850656 -1.9849622 -1.9849622 -1.9824192 -1.9824192 -1.9797498 -1.9797498 -1.9789582 -1.9789582 -1.9788875 -1.9788875 -1.9768949 -1.9768949 -1.9754454 -1.9754454 -1.9744587 -1.9744587 -1.9730470 -1.9730470 -0.1601547 -0.1601547 -0.0274973 -0.0274973 0.1841933 0.1841933 0.3719408 0.3719408 0.3900079 0.3900079 0.4373742 0.4373742 0.5216024 0.5216024 0.5543223 0.5543223 0.5945620 0.5945620 0.6648400 0.6648400 0.6913463 0.6913463 0.8191788 0.8191788 1.0112496 1.0112496 1.1077332 1.1077332 1.1495368 1.1495368 1.2180016 1.2180016 1.2583305 1.2583305 1.5732135 1.5732135 1.7353714 1.7353714 1.7933325 1.7933325 1.9007972 1.9007972 1.9836337 1.9836337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47302 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249283 -5.7249283 -3.2488557 -3.2488557 -3.2392578 -3.2392578 -3.2138509 -3.2138509 -1.9850835 -1.9850835 -1.9849670 -1.9849670 -1.9824276 -1.9824276 -1.9797536 -1.9797536 -1.9789615 -1.9789615 -1.9788894 -1.9788894 -1.9769054 -1.9769054 -1.9754524 -1.9754524 -1.9744689 -1.9744689 -1.9730518 -1.9730518 -0.1603036 -0.1603036 -0.0274687 -0.0274687 0.1842925 0.1842925 0.3717773 0.3717773 0.3901990 0.3901990 0.4373538 0.4373538 0.5215903 0.5215903 0.5543135 0.5543135 0.5945626 0.5945626 0.6648483 0.6648483 0.6913733 0.6913733 0.8192348 0.8192348 1.0111101 1.0111101 1.1078031 1.1078031 1.1495938 1.1495938 1.2177867 1.2177867 1.2588381 1.2588381 1.5731951 1.5731951 1.7349005 1.7349005 1.7938286 1.7938286 1.9007421 1.9007421 1.9835739 1.9835739 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47247 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249284 -5.7249284 -3.2488545 -3.2488545 -3.2392579 -3.2392579 -3.2138510 -3.2138510 -1.9850832 -1.9850832 -1.9849677 -1.9849677 -1.9824273 -1.9824273 -1.9797547 -1.9797547 -1.9789612 -1.9789612 -1.9788891 -1.9788891 -1.9769055 -1.9769055 -1.9754528 -1.9754528 -1.9744690 -1.9744690 -1.9730518 -1.9730518 -0.1604553 -0.1604553 -0.0274396 -0.0274396 0.1843942 0.1843942 0.3716158 0.3716158 0.3903918 0.3903918 0.4373336 0.4373336 0.5215810 0.5215810 0.5543107 0.5543107 0.5945636 0.5945636 0.6648584 0.6648584 0.6914021 0.6914021 0.8192939 0.8192939 1.0109695 1.0109695 1.1078760 1.1078760 1.1496511 1.1496511 1.2175772 1.2175772 1.2593485 1.2593485 1.5731783 1.5731783 1.7344290 1.7344290 1.7943298 1.7943298 1.9006859 1.9006859 1.9835175 1.9835175 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47192 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249285 -5.7249285 -3.2488532 -3.2488532 -3.2392580 -3.2392580 -3.2138511 -3.2138511 -1.9850829 -1.9850829 -1.9849684 -1.9849684 -1.9824271 -1.9824271 -1.9797557 -1.9797557 -1.9789608 -1.9789608 -1.9788889 -1.9788889 -1.9769056 -1.9769056 -1.9754533 -1.9754533 -1.9744691 -1.9744691 -1.9730518 -1.9730518 -0.1606097 -0.1606097 -0.0274103 -0.0274103 0.1844980 0.1844980 0.3714538 0.3714538 0.3905856 0.3905856 0.4373131 0.4373131 0.5215714 0.5215714 0.5543077 0.5543077 0.5945650 0.5945650 0.6648686 0.6648686 0.6914316 0.6914316 0.8193540 0.8193540 1.0108265 1.0108265 1.1079501 1.1079501 1.1497085 1.1497085 1.2173725 1.2173725 1.2598611 1.2598611 1.5731611 1.5731611 1.7339563 1.7339563 1.7948329 1.7948329 1.9006282 1.9006282 1.9834612 1.9834612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47137 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249286 -5.7249286 -3.2488519 -3.2488519 -3.2392582 -3.2392582 -3.2138512 -3.2138512 -1.9850826 -1.9850826 -1.9849691 -1.9849691 -1.9824268 -1.9824268 -1.9797568 -1.9797568 -1.9789605 -1.9789605 -1.9788886 -1.9788886 -1.9769057 -1.9769057 -1.9754537 -1.9754537 -1.9744692 -1.9744692 -1.9730519 -1.9730519 -0.1607668 -0.1607668 -0.0273808 -0.0273808 0.1846039 0.1846039 0.3712913 0.3712913 0.3907805 0.3907805 0.4372923 0.4372923 0.5215615 0.5215615 0.5543046 0.5543046 0.5945665 0.5945665 0.6648789 0.6648789 0.6914616 0.6914616 0.8194153 0.8194153 1.0106811 1.0106811 1.1080255 1.1080255 1.1497658 1.1497658 1.2171729 1.2171729 1.2603756 1.2603756 1.5731437 1.5731437 1.7334822 1.7334822 1.7953378 1.7953378 1.9005691 1.9005691 1.9834050 1.9834050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47081 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249287 -5.7249287 -3.2488506 -3.2488506 -3.2392583 -3.2392583 -3.2138513 -3.2138513 -1.9850823 -1.9850823 -1.9849698 -1.9849698 -1.9824265 -1.9824265 -1.9797579 -1.9797579 -1.9789601 -1.9789601 -1.9788883 -1.9788883 -1.9769058 -1.9769058 -1.9754542 -1.9754542 -1.9744693 -1.9744693 -1.9730519 -1.9730519 -0.1609266 -0.1609266 -0.0273510 -0.0273510 0.1847119 0.1847119 0.3711282 0.3711282 0.3909764 0.3909764 0.4372713 0.4372713 0.5215514 0.5215514 0.5543012 0.5543012 0.5945683 0.5945683 0.6648895 0.6648895 0.6914922 0.6914922 0.8194776 0.8194776 1.0105333 1.0105333 1.1081021 1.1081021 1.1498231 1.1498231 1.2169783 1.2169783 1.2608920 1.2608920 1.5731260 1.5731260 1.7330070 1.7330070 1.7958445 1.7958445 1.9005085 1.9005085 1.9833489 1.9833489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47026 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249288 -5.7249288 -3.2488492 -3.2488492 -3.2392585 -3.2392585 -3.2138515 -3.2138515 -1.9850820 -1.9850820 -1.9849706 -1.9849706 -1.9824261 -1.9824261 -1.9797591 -1.9797591 -1.9789598 -1.9789598 -1.9788880 -1.9788880 -1.9769059 -1.9769059 -1.9754546 -1.9754546 -1.9744694 -1.9744694 -1.9730520 -1.9730520 -0.1610892 -0.1610892 -0.0273210 -0.0273210 0.1848220 0.1848220 0.3709646 0.3709646 0.3911733 0.3911733 0.4372501 0.4372501 0.5215410 0.5215410 0.5542976 0.5542976 0.5945703 0.5945703 0.6649001 0.6649001 0.6915235 0.6915235 0.8195411 0.8195411 1.0103832 1.0103832 1.1081800 1.1081800 1.1498802 1.1498802 1.2167890 1.2167890 1.2614104 1.2614104 1.5731080 1.5731080 1.7325307 1.7325307 1.7963528 1.7963528 1.9004465 1.9004465 1.9832931 1.9832931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46971 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249289 -5.7249289 -3.2488479 -3.2488479 -3.2392586 -3.2392586 -3.2138516 -3.2138516 -1.9850816 -1.9850816 -1.9849713 -1.9849713 -1.9824258 -1.9824258 -1.9797602 -1.9797602 -1.9789594 -1.9789594 -1.9788877 -1.9788877 -1.9769060 -1.9769060 -1.9754551 -1.9754551 -1.9744694 -1.9744694 -1.9730520 -1.9730520 -0.1612544 -0.1612544 -0.0272908 -0.0272908 0.1849343 0.1849343 0.3708005 0.3708005 0.3913711 0.3913711 0.4372286 0.4372286 0.5215303 0.5215303 0.5542938 0.5542938 0.5945726 0.5945726 0.6649109 0.6649109 0.6915554 0.6915554 0.8196056 0.8196056 1.0102308 1.0102308 1.1082592 1.1082592 1.1499371 1.1499371 1.2166049 1.2166049 1.2619306 1.2619306 1.5730898 1.5730898 1.7320533 1.7320533 1.7968628 1.7968628 1.9003830 1.9003830 1.9832375 1.9832375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46916 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249291 -5.7249291 -3.2488465 -3.2488465 -3.2392588 -3.2392588 -3.2138517 -3.2138517 -1.9850813 -1.9850813 -1.9849721 -1.9849721 -1.9824255 -1.9824255 -1.9797614 -1.9797614 -1.9789590 -1.9789590 -1.9788873 -1.9788873 -1.9769061 -1.9769061 -1.9754556 -1.9754556 -1.9744695 -1.9744695 -1.9730520 -1.9730520 -0.1614223 -0.1614223 -0.0272604 -0.0272604 0.1850487 0.1850487 0.3706359 0.3706359 0.3915700 0.3915700 0.4372069 0.4372069 0.5215193 0.5215193 0.5542898 0.5542898 0.5945752 0.5945752 0.6649219 0.6649219 0.6915879 0.6915879 0.8196713 0.8196713 1.0100760 1.0100760 1.1083395 1.1083395 1.1499938 1.1499938 1.2164261 1.2164261 1.2624526 1.2624526 1.5730713 1.5730713 1.7315750 1.7315750 1.7973742 1.7973742 1.9003180 1.9003180 1.9831823 1.9831823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46861 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249292 -5.7249292 -3.2488451 -3.2488451 -3.2392589 -3.2392589 -3.2138518 -3.2138518 -1.9850809 -1.9850809 -1.9849729 -1.9849729 -1.9824252 -1.9824252 -1.9797626 -1.9797626 -1.9789586 -1.9789586 -1.9788870 -1.9788870 -1.9769063 -1.9769063 -1.9754561 -1.9754561 -1.9744696 -1.9744696 -1.9730521 -1.9730521 -0.1615928 -0.1615928 -0.0272299 -0.0272299 0.1851652 0.1851652 0.3704708 0.3704708 0.3917699 0.3917699 0.4371851 0.4371851 0.5215080 0.5215080 0.5542856 0.5542856 0.5945780 0.5945780 0.6649330 0.6649330 0.6916210 0.6916210 0.8197380 0.8197380 1.0099190 1.0099190 1.1084210 1.1084210 1.1500502 1.1500502 1.2162527 1.2162527 1.2629765 1.2629765 1.5730526 1.5730526 1.7310957 1.7310957 1.7978871 1.7978871 1.9002515 1.9002515 1.9831275 1.9831275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46806 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249293 -5.7249293 -3.2488436 -3.2488436 -3.2392591 -3.2392591 -3.2138520 -3.2138520 -1.9850806 -1.9850806 -1.9849737 -1.9849737 -1.9824248 -1.9824248 -1.9797638 -1.9797638 -1.9789582 -1.9789582 -1.9788867 -1.9788867 -1.9769064 -1.9769064 -1.9754566 -1.9754566 -1.9744697 -1.9744697 -1.9730521 -1.9730521 -0.1617660 -0.1617660 -0.0271992 -0.0271992 0.1852839 0.1852839 0.3703052 0.3703052 0.3919707 0.3919707 0.4371630 0.4371630 0.5214964 0.5214964 0.5542812 0.5542812 0.5945811 0.5945811 0.6649442 0.6649442 0.6916547 0.6916547 0.8198058 0.8198058 1.0097598 1.0097598 1.1085038 1.1085038 1.1501063 1.1501063 1.2160848 1.2160848 1.2635021 1.2635021 1.5730336 1.5730336 1.7306157 1.7306157 1.7984013 1.7984013 1.9001835 1.9001835 1.9830731 1.9830731 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46751 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249294 -5.7249294 -3.2488421 -3.2488421 -3.2392592 -3.2392592 -3.2138521 -3.2138521 -1.9850802 -1.9850802 -1.9849745 -1.9849745 -1.9824245 -1.9824245 -1.9797650 -1.9797650 -1.9789578 -1.9789578 -1.9788864 -1.9788864 -1.9769065 -1.9769065 -1.9754571 -1.9754571 -1.9744698 -1.9744698 -1.9730522 -1.9730522 -0.1619417 -0.1619417 -0.0271684 -0.0271684 0.1854047 0.1854047 0.3701391 0.3701391 0.3921724 0.3921724 0.4371407 0.4371407 0.5214845 0.5214845 0.5542765 0.5542765 0.5945846 0.5945846 0.6649555 0.6649555 0.6916891 0.6916891 0.8198746 0.8198746 1.0095983 1.0095983 1.1085877 1.1085877 1.1501619 1.1501619 1.2159225 1.2159225 1.2640294 1.2640294 1.5730144 1.5730144 1.7301348 1.7301348 1.7989169 1.7989169 1.9001139 1.9001139 1.9830192 1.9830192 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46696 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249295 -5.7249295 -3.2488406 -3.2488406 -3.2392594 -3.2392594 -3.2138522 -3.2138522 -1.9850798 -1.9850798 -1.9849753 -1.9849753 -1.9824242 -1.9824242 -1.9797663 -1.9797663 -1.9789574 -1.9789574 -1.9788860 -1.9788860 -1.9769066 -1.9769066 -1.9754576 -1.9754576 -1.9744699 -1.9744699 -1.9730522 -1.9730522 -0.1621201 -0.1621201 -0.0271375 -0.0271375 0.1855277 0.1855277 0.3699725 0.3699725 0.3923752 0.3923752 0.4371183 0.4371183 0.5214723 0.5214723 0.5542716 0.5542716 0.5945884 0.5945884 0.6649670 0.6649670 0.6917241 0.6917241 0.8199445 0.8199445 1.0094346 1.0094346 1.1086727 1.1086727 1.1502172 1.1502172 1.2157659 1.2157659 1.2645585 1.2645585 1.5729949 1.5729949 1.7296532 1.7296532 1.7994337 1.7994337 1.9000429 1.9000429 1.9829658 1.9829658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46641 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249296 -5.7249296 -3.2488391 -3.2488391 -3.2392596 -3.2392596 -3.2138524 -3.2138524 -1.9850795 -1.9850795 -1.9849761 -1.9849761 -1.9824238 -1.9824238 -1.9797676 -1.9797676 -1.9789570 -1.9789570 -1.9788857 -1.9788857 -1.9769067 -1.9769067 -1.9754581 -1.9754581 -1.9744700 -1.9744700 -1.9730523 -1.9730523 -0.1623011 -0.1623011 -0.0271065 -0.0271065 0.1856528 0.1856528 0.3698054 0.3698054 0.3925788 0.3925788 0.4370957 0.4370957 0.5214598 0.5214598 0.5542665 0.5542665 0.5945925 0.5945925 0.6649786 0.6649786 0.6917597 0.6917597 0.8200155 0.8200155 1.0092688 1.0092688 1.1087589 1.1087589 1.1502719 1.1502719 1.2156149 1.2156149 1.2650892 1.2650892 1.5729752 1.5729752 1.7291709 1.7291709 1.7999517 1.7999517 1.8999702 1.8999702 1.9829131 1.9829131 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46586 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249297 -5.7249297 -3.2488376 -3.2488376 -3.2392597 -3.2392597 -3.2138525 -3.2138525 -1.9850791 -1.9850791 -1.9849770 -1.9849770 -1.9824234 -1.9824234 -1.9797689 -1.9797689 -1.9789565 -1.9789565 -1.9788853 -1.9788853 -1.9769068 -1.9769068 -1.9754586 -1.9754586 -1.9744701 -1.9744701 -1.9730523 -1.9730523 -0.1624846 -0.1624846 -0.0270755 -0.0270755 0.1857801 0.1857801 0.3696378 0.3696378 0.3927834 0.3927834 0.4370729 0.4370729 0.5214469 0.5214469 0.5542610 0.5542610 0.5945969 0.5945969 0.6649903 0.6649903 0.6917959 0.6917959 0.8200876 0.8200876 1.0091008 1.0091008 1.1088462 1.1088462 1.1503261 1.1503261 1.2154697 1.2154697 1.2656216 1.2656216 1.5729553 1.5729553 1.7286881 1.7286881 1.8004708 1.8004708 1.8998960 1.8998960 1.9828610 1.9828610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46531 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249299 -5.7249299 -3.2488360 -3.2488360 -3.2392599 -3.2392599 -3.2138526 -3.2138526 -1.9850787 -1.9850787 -1.9849778 -1.9849778 -1.9824231 -1.9824231 -1.9797702 -1.9797702 -1.9789561 -1.9789561 -1.9788850 -1.9788850 -1.9769069 -1.9769069 -1.9754592 -1.9754592 -1.9744702 -1.9744702 -1.9730523 -1.9730523 -0.1626706 -0.1626706 -0.0270444 -0.0270444 0.1859095 0.1859095 0.3694697 0.3694697 0.3929889 0.3929889 0.4370500 0.4370500 0.5214338 0.5214338 0.5542554 0.5542554 0.5946017 0.5946017 0.6650022 0.6650022 0.6918328 0.6918328 0.8201606 0.8201606 1.0089306 1.0089306 1.1089346 1.1089346 1.1503797 1.1503797 1.2153303 1.2153303 1.2661556 1.2661556 1.5729351 1.5729351 1.7282046 1.7282046 1.8009911 1.8009911 1.8998202 1.8998202 1.9828097 1.9828097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46476 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249300 -5.7249300 -3.2488344 -3.2488344 -3.2392601 -3.2392601 -3.2138528 -3.2138528 -1.9850782 -1.9850782 -1.9849787 -1.9849787 -1.9824227 -1.9824227 -1.9797715 -1.9797715 -1.9789557 -1.9789557 -1.9788846 -1.9788846 -1.9769070 -1.9769070 -1.9754597 -1.9754597 -1.9744703 -1.9744703 -1.9730524 -1.9730524 -0.1628592 -0.1628592 -0.0270132 -0.0270132 0.1860411 0.1860411 0.3693011 0.3693011 0.3931953 0.3931953 0.4370269 0.4370269 0.5214202 0.5214202 0.5542494 0.5542494 0.5946068 0.5946068 0.6650142 0.6650142 0.6918703 0.6918703 0.8202348 0.8202348 1.0087584 1.0087584 1.1090241 1.1090241 1.1504327 1.1504327 1.2151969 1.2151969 1.2666911 1.2666911 1.5729147 1.5729147 1.7277206 1.7277206 1.8015124 1.8015124 1.8997428 1.8997428 1.9827591 1.9827591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46421 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249301 -5.7249301 -3.2488328 -3.2488328 -3.2392603 -3.2392603 -3.2138529 -3.2138529 -1.9850778 -1.9850778 -1.9849796 -1.9849796 -1.9824223 -1.9824223 -1.9797729 -1.9797729 -1.9789552 -1.9789552 -1.9788842 -1.9788842 -1.9769071 -1.9769071 -1.9754603 -1.9754603 -1.9744704 -1.9744704 -1.9730524 -1.9730524 -0.1630502 -0.1630502 -0.0269821 -0.0269821 0.1861748 0.1861748 0.3691320 0.3691320 0.3934026 0.3934026 0.4370037 0.4370037 0.5214064 0.5214064 0.5542432 0.5542432 0.5946123 0.5946123 0.6650262 0.6650262 0.6919085 0.6919085 0.8203099 0.8203099 1.0085841 1.0085841 1.1091147 1.1091147 1.1504851 1.1504851 1.2150694 1.2150694 1.2672282 1.2672282 1.5728941 1.5728941 1.7272361 1.7272361 1.8020347 1.8020347 1.8996638 1.8996638 1.9827093 1.9827093 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46366 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249303 -5.7249303 -3.2488312 -3.2488312 -3.2392604 -3.2392604 -3.2138531 -3.2138531 -1.9850774 -1.9850774 -1.9849805 -1.9849805 -1.9824219 -1.9824219 -1.9797743 -1.9797743 -1.9789547 -1.9789547 -1.9788838 -1.9788838 -1.9769072 -1.9769072 -1.9754609 -1.9754609 -1.9744705 -1.9744705 -1.9730525 -1.9730525 -0.1632438 -0.1632438 -0.0269509 -0.0269509 0.1863107 0.1863107 0.3689625 0.3689625 0.3936108 0.3936108 0.4369804 0.4369804 0.5213922 0.5213922 0.5542368 0.5542368 0.5946182 0.5946182 0.6650384 0.6650384 0.6919473 0.6919473 0.8203861 0.8203861 1.0084077 1.0084077 1.1092063 1.1092063 1.1505367 1.1505367 1.2149479 1.2149479 1.2677669 1.2677669 1.5728732 1.5728732 1.7267512 1.7267512 1.8025580 1.8025580 1.8995832 1.8995832 1.9826604 1.9826604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46311 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249304 -5.7249304 -3.2488295 -3.2488295 -3.2392606 -3.2392606 -3.2138532 -3.2138532 -1.9850770 -1.9850770 -1.9849814 -1.9849814 -1.9824216 -1.9824216 -1.9797757 -1.9797757 -1.9789543 -1.9789543 -1.9788834 -1.9788834 -1.9769073 -1.9769073 -1.9754614 -1.9754614 -1.9744706 -1.9744706 -1.9730525 -1.9730525 -0.1634398 -0.1634398 -0.0269198 -0.0269198 0.1864488 0.1864488 0.3687924 0.3687924 0.3938199 0.3938199 0.4369570 0.4369570 0.5213776 0.5213776 0.5542300 0.5542300 0.5946245 0.5946245 0.6650507 0.6650507 0.6919867 0.6919867 0.8204633 0.8204633 1.0082293 1.0082293 1.1092989 1.1092989 1.1505875 1.1505875 1.2148325 1.2148325 1.2683071 1.2683071 1.5728522 1.5728522 1.7262658 1.7262658 1.8030821 1.8030821 1.8995010 1.8995010 1.9826124 1.9826124 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46256 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249305 -5.7249305 -3.2488278 -3.2488278 -3.2392608 -3.2392608 -3.2138534 -3.2138534 -1.9850765 -1.9850765 -1.9849823 -1.9849823 -1.9824212 -1.9824212 -1.9797771 -1.9797771 -1.9789538 -1.9789538 -1.9788831 -1.9788831 -1.9769074 -1.9769074 -1.9754620 -1.9754620 -1.9744707 -1.9744707 -1.9730526 -1.9730526 -0.1636382 -0.1636382 -0.0268887 -0.0268887 0.1865891 0.1865891 0.3686218 0.3686218 0.3940299 0.3940299 0.4369335 0.4369335 0.5213627 0.5213627 0.5542229 0.5542229 0.5946312 0.5946312 0.6650631 0.6650631 0.6920268 0.6920268 0.8205416 0.8205416 1.0080489 1.0080489 1.1093925 1.1093925 1.1506376 1.1506376 1.2147233 1.2147233 1.2688488 1.2688488 1.5728310 1.5728310 1.7257801 1.7257801 1.8036071 1.8036071 1.8994171 1.8994171 1.9825654 1.9825654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46200 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249306 -5.7249306 -3.2488261 -3.2488261 -3.2392610 -3.2392610 -3.2138535 -3.2138535 -1.9850761 -1.9850761 -1.9849833 -1.9849833 -1.9824208 -1.9824208 -1.9797786 -1.9797786 -1.9789533 -1.9789533 -1.9788827 -1.9788827 -1.9769076 -1.9769076 -1.9754626 -1.9754626 -1.9744708 -1.9744708 -1.9730526 -1.9730526 -0.1638391 -0.1638391 -0.0268577 -0.0268577 0.1867315 0.1867315 0.3684507 0.3684507 0.3942408 0.3942408 0.4369099 0.4369099 0.5213475 0.5213475 0.5542156 0.5542156 0.5946383 0.5946383 0.6650757 0.6650757 0.6920675 0.6920675 0.8206208 0.8206208 1.0078665 1.0078665 1.1094871 1.1094871 1.1506869 1.1506869 1.2146203 1.2146203 1.2693919 1.2693919 1.5728095 1.5728095 1.7252940 1.7252940 1.8041330 1.8041330 1.8993316 1.8993316 1.9825194 1.9825194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46145 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249308 -5.7249308 -3.2488243 -3.2488243 -3.2392612 -3.2392612 -3.2138537 -3.2138537 -1.9850756 -1.9850756 -1.9849842 -1.9849842 -1.9824204 -1.9824204 -1.9797800 -1.9797800 -1.9789528 -1.9789528 -1.9788823 -1.9788823 -1.9769077 -1.9769077 -1.9754632 -1.9754632 -1.9744709 -1.9744709 -1.9730527 -1.9730527 -0.1640423 -0.1640423 -0.0268267 -0.0268267 0.1868761 0.1868761 0.3682792 0.3682792 0.3944525 0.3944525 0.4368862 0.4368862 0.5213319 0.5213319 0.5542079 0.5542079 0.5946459 0.5946459 0.6650883 0.6650883 0.6921088 0.6921088 0.8207010 0.8207010 1.0076821 1.0076821 1.1095827 1.1095827 1.1507352 1.1507352 1.2145235 1.2145235 1.2699365 1.2699365 1.5727879 1.5727879 1.7248077 1.7248077 1.8046597 1.8046597 1.8992444 1.8992444 1.9824745 1.9824745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46090 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249309 -5.7249309 -3.2488226 -3.2488226 -3.2392614 -3.2392614 -3.2138539 -3.2138539 -1.9850752 -1.9850752 -1.9849852 -1.9849852 -1.9824199 -1.9824199 -1.9797815 -1.9797815 -1.9789523 -1.9789523 -1.9788818 -1.9788818 -1.9769078 -1.9769078 -1.9754638 -1.9754638 -1.9744710 -1.9744710 -1.9730527 -1.9730527 -0.1642480 -0.1642480 -0.0267959 -0.0267959 0.1870229 0.1870229 0.3681071 0.3681071 0.3946651 0.3946651 0.4368624 0.4368624 0.5213159 0.5213159 0.5542000 0.5542000 0.5946538 0.5946538 0.6651010 0.6651010 0.6921508 0.6921508 0.8207823 0.8207823 1.0074958 1.0074958 1.1096792 1.1096792 1.1507827 1.1507827 1.2144330 1.2144330 1.2704825 1.2704825 1.5727660 1.5727660 1.7243210 1.7243210 1.8051871 1.8051871 1.8991555 1.8991555 1.9824307 1.9824307 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46035 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249311 -5.7249311 -3.2488208 -3.2488208 -3.2392616 -3.2392616 -3.2138540 -3.2138540 -1.9850747 -1.9850747 -1.9849862 -1.9849862 -1.9824195 -1.9824195 -1.9797830 -1.9797830 -1.9789518 -1.9789518 -1.9788814 -1.9788814 -1.9769079 -1.9769079 -1.9754644 -1.9754644 -1.9744711 -1.9744711 -1.9730528 -1.9730528 -0.1644560 -0.1644560 -0.0267651 -0.0267651 0.1871719 0.1871719 0.3679345 0.3679345 0.3948785 0.3948785 0.4368386 0.4368386 0.5212995 0.5212995 0.5541917 0.5541917 0.5946623 0.5946623 0.6651138 0.6651138 0.6921935 0.6921935 0.8208645 0.8208645 1.0073076 1.0073076 1.1097767 1.1097767 1.1508293 1.1508293 1.2143488 1.2143488 1.2710299 1.2710299 1.5727440 1.5727440 1.7238341 1.7238341 1.8057152 1.8057152 1.8990650 1.8990650 1.9823880 1.9823880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45980 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249312 -5.7249312 -3.2488190 -3.2488190 -3.2392618 -3.2392618 -3.2138542 -3.2138542 -1.9850742 -1.9850742 -1.9849872 -1.9849872 -1.9824191 -1.9824191 -1.9797846 -1.9797846 -1.9789513 -1.9789513 -1.9788810 -1.9788810 -1.9769080 -1.9769080 -1.9754650 -1.9754650 -1.9744712 -1.9744712 -1.9730528 -1.9730528 -0.1646664 -0.1646664 -0.0267345 -0.0267345 0.1873231 0.1873231 0.3677614 0.3677614 0.3950928 0.3950928 0.4368148 0.4368148 0.5212828 0.5212828 0.5541831 0.5541831 0.5946711 0.5946711 0.6651267 0.6651267 0.6922368 0.6922368 0.8209477 0.8209477 1.0071176 1.0071176 1.1098750 1.1098750 1.1508749 1.1508749 1.2142710 1.2142710 1.2715787 1.2715787 1.5727218 1.5727218 1.7233470 1.7233470 1.8062440 1.8062440 1.8989728 1.8989728 1.9823466 1.9823466 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45925 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249314 -5.7249314 -3.2488171 -3.2488171 -3.2392620 -3.2392620 -3.2138543 -3.2138543 -1.9850737 -1.9850737 -1.9849882 -1.9849882 -1.9824187 -1.9824187 -1.9797861 -1.9797861 -1.9789508 -1.9789508 -1.9788806 -1.9788806 -1.9769081 -1.9769081 -1.9754657 -1.9754657 -1.9744713 -1.9744713 -1.9730528 -1.9730528 -0.1648791 -0.1648791 -0.0267041 -0.0267041 0.1874764 0.1874764 0.3675878 0.3675878 0.3953079 0.3953079 0.4367909 0.4367909 0.5212656 0.5212656 0.5541742 0.5541742 0.5946805 0.5946805 0.6651397 0.6651397 0.6922808 0.6922808 0.8210319 0.8210319 1.0069256 1.0069256 1.1099742 1.1099742 1.1509196 1.1509196 1.2141997 1.2141997 1.2721289 1.2721289 1.5726995 1.5726995 1.7228597 1.7228597 1.8067734 1.8067734 1.8988789 1.8988789 1.9823064 1.9823064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45870 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249315 -5.7249315 -3.2488153 -3.2488153 -3.2392622 -3.2392622 -3.2138545 -3.2138545 -1.9850732 -1.9850732 -1.9849892 -1.9849892 -1.9824182 -1.9824182 -1.9797877 -1.9797877 -1.9789503 -1.9789503 -1.9788801 -1.9788801 -1.9769082 -1.9769082 -1.9754663 -1.9754663 -1.9744714 -1.9744714 -1.9730529 -1.9730529 -0.1650941 -0.1650941 -0.0266738 -0.0266738 0.1876320 0.1876320 0.3674136 0.3674136 0.3955238 0.3955238 0.4367670 0.4367670 0.5212481 0.5212481 0.5541649 0.5541649 0.5946903 0.5946903 0.6651527 0.6651527 0.6923254 0.6923254 0.8211171 0.8211171 1.0067318 1.0067318 1.1100743 1.1100743 1.1509632 1.1509632 1.2141348 1.2141348 1.2726804 1.2726804 1.5726769 1.5726769 1.7223723 1.7223723 1.8073035 1.8073035 1.8987833 1.8987833 1.9822675 1.9822675 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45815 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249316 -5.7249316 -3.2488134 -3.2488134 -3.2392624 -3.2392624 -3.2138547 -3.2138547 -1.9850727 -1.9850727 -1.9849902 -1.9849902 -1.9824178 -1.9824178 -1.9797893 -1.9797893 -1.9789497 -1.9789497 -1.9788797 -1.9788797 -1.9769083 -1.9769083 -1.9754670 -1.9754670 -1.9744715 -1.9744715 -1.9730529 -1.9730529 -0.1653114 -0.1653114 -0.0266437 -0.0266437 0.1877897 0.1877897 0.3672390 0.3672390 0.3957406 0.3957406 0.4367431 0.4367431 0.5212302 0.5212302 0.5541553 0.5541553 0.5947007 0.5947007 0.6651659 0.6651659 0.6923707 0.6923707 0.8212032 0.8212032 1.0065362 1.0065362 1.1101751 1.1101751 1.1510059 1.1510059 1.2140764 1.2140764 1.2732332 1.2732332 1.5726542 1.5726542 1.7218847 1.7218847 1.8078341 1.8078341 1.8986860 1.8986860 1.9822299 1.9822299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45760 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249318 -5.7249318 -3.2488115 -3.2488115 -3.2392626 -3.2392626 -3.2138548 -3.2138548 -1.9850722 -1.9850722 -1.9849913 -1.9849913 -1.9824173 -1.9824173 -1.9797909 -1.9797909 -1.9789492 -1.9789492 -1.9788792 -1.9788792 -1.9769084 -1.9769084 -1.9754676 -1.9754676 -1.9744716 -1.9744716 -1.9730530 -1.9730530 -0.1655309 -0.1655309 -0.0266139 -0.0266139 0.1879497 0.1879497 0.3670638 0.3670638 0.3959581 0.3959581 0.4367192 0.4367192 0.5212119 0.5212119 0.5541454 0.5541454 0.5947115 0.5947115 0.6651791 0.6651791 0.6924166 0.6924166 0.8212903 0.8212903 1.0063389 1.0063389 1.1102768 1.1102768 1.1510475 1.1510475 1.2140246 1.2140246 1.2737873 1.2737873 1.5726314 1.5726314 1.7213970 1.7213970 1.8083653 1.8083653 1.8985870 1.8985870 1.9821938 1.9821938 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45705 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249319 -5.7249319 -3.2488095 -3.2488095 -3.2392628 -3.2392628 -3.2138550 -3.2138550 -1.9850717 -1.9850717 -1.9849923 -1.9849923 -1.9824169 -1.9824169 -1.9797925 -1.9797925 -1.9789486 -1.9789486 -1.9788788 -1.9788788 -1.9769086 -1.9769086 -1.9754683 -1.9754683 -1.9744717 -1.9744717 -1.9730530 -1.9730530 -0.1657527 -0.1657527 -0.0265842 -0.0265842 0.1881118 0.1881118 0.3668881 0.3668881 0.3961765 0.3961765 0.4366953 0.4366953 0.5211932 0.5211932 0.5541351 0.5541351 0.5947228 0.5947228 0.6651924 0.6651924 0.6924632 0.6924632 0.8213783 0.8213783 1.0061397 1.0061397 1.1103792 1.1103792 1.1510881 1.1510881 1.2139794 1.2139794 1.2743428 1.2743428 1.5726083 1.5726083 1.7209092 1.7209092 1.8088970 1.8088970 1.8984862 1.8984862 1.9821590 1.9821590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45650 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249321 -5.7249321 -3.2488076 -3.2488076 -3.2392630 -3.2392630 -3.2138552 -3.2138552 -1.9850711 -1.9850711 -1.9849934 -1.9849934 -1.9824164 -1.9824164 -1.9797942 -1.9797942 -1.9789481 -1.9789481 -1.9788783 -1.9788783 -1.9769087 -1.9769087 -1.9754690 -1.9754690 -1.9744718 -1.9744718 -1.9730531 -1.9730531 -0.1659768 -0.1659768 -0.0265548 -0.0265548 0.1882762 0.1882762 0.3667119 0.3667119 0.3963957 0.3963957 0.4366714 0.4366714 0.5211741 0.5211741 0.5541245 0.5541245 0.5947347 0.5947347 0.6652058 0.6652058 0.6925105 0.6925105 0.8214673 0.8214673 1.0059388 1.0059388 1.1104824 1.1104824 1.1511276 1.1511276 1.2139407 1.2139407 1.2748995 1.2748995 1.5725852 1.5725852 1.7204213 1.7204213 1.8094293 1.8094293 1.8983837 1.8983837 1.9821258 1.9821258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45595 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249323 -5.7249323 -3.2488056 -3.2488056 -3.2392632 -3.2392632 -3.2138554 -3.2138554 -1.9850706 -1.9850706 -1.9849945 -1.9849945 -1.9824159 -1.9824159 -1.9797958 -1.9797958 -1.9789475 -1.9789475 -1.9788779 -1.9788779 -1.9769088 -1.9769088 -1.9754696 -1.9754696 -1.9744719 -1.9744719 -1.9730531 -1.9730531 -0.1662030 -0.1662030 -0.0265257 -0.0265257 0.1884428 0.1884428 0.3665352 0.3665352 0.3966156 0.3966156 0.4366476 0.4366476 0.5211545 0.5211545 0.5541135 0.5541135 0.5947471 0.5947471 0.6652193 0.6652193 0.6925584 0.6925584 0.8215572 0.8215572 1.0057362 1.0057362 1.1105863 1.1105863 1.1511660 1.1511660 1.2139087 1.2139087 1.2754574 1.2754574 1.5725619 1.5725619 1.7199334 1.7199334 1.8099619 1.8099619 1.8982795 1.8982795 1.9820940 1.9820940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45540 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249324 -5.7249324 -3.2488036 -3.2488036 -3.2392634 -3.2392634 -3.2138556 -3.2138556 -1.9850701 -1.9850701 -1.9849956 -1.9849956 -1.9824155 -1.9824155 -1.9797975 -1.9797975 -1.9789469 -1.9789469 -1.9788774 -1.9788774 -1.9769089 -1.9769089 -1.9754703 -1.9754703 -1.9744720 -1.9744720 -1.9730532 -1.9730532 -0.1664315 -0.1664315 -0.0264969 -0.0264969 0.1886115 0.1886115 0.3663579 0.3663579 0.3968364 0.3968364 0.4366238 0.4366238 0.5211346 0.5211346 0.5541021 0.5541021 0.5947600 0.5947600 0.6652328 0.6652328 0.6926071 0.6926071 0.8216480 0.8216480 1.0055319 1.0055319 1.1106909 1.1106909 1.1512034 1.1512034 1.2138834 1.2138834 1.2760166 1.2760166 1.5725384 1.5725384 1.7194455 1.7194455 1.8104950 1.8104950 1.8981736 1.8981736 1.9820638 1.9820638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45485 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249326 -5.7249326 -3.2488016 -3.2488016 -3.2392637 -3.2392637 -3.2138557 -3.2138557 -1.9850695 -1.9850695 -1.9849967 -1.9849967 -1.9824150 -1.9824150 -1.9797993 -1.9797993 -1.9789463 -1.9789463 -1.9788769 -1.9788769 -1.9769090 -1.9769090 -1.9754710 -1.9754710 -1.9744721 -1.9744721 -1.9730532 -1.9730532 -0.1666621 -0.1666621 -0.0264683 -0.0264683 0.1887825 0.1887825 0.3661801 0.3661801 0.3970579 0.3970579 0.4366001 0.4366001 0.5211142 0.5211142 0.5540904 0.5540904 0.5947735 0.5947735 0.6652464 0.6652464 0.6926563 0.6926563 0.8217398 0.8217398 1.0053260 1.0053260 1.1107961 1.1107961 1.1512397 1.1512397 1.2138647 1.2138647 1.2765770 1.2765770 1.5725149 1.5725149 1.7189576 1.7189576 1.8110286 1.8110286 1.8980659 1.8980659 1.9820352 1.9820352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45430 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249327 -5.7249327 -3.2487995 -3.2487995 -3.2392639 -3.2392639 -3.2138559 -3.2138559 -1.9850689 -1.9850689 -1.9849978 -1.9849978 -1.9824145 -1.9824145 -1.9798010 -1.9798010 -1.9789457 -1.9789457 -1.9788764 -1.9788764 -1.9769091 -1.9769091 -1.9754717 -1.9754717 -1.9744722 -1.9744722 -1.9730533 -1.9730533 -0.1668948 -0.1668948 -0.0264401 -0.0264401 0.1889557 0.1889557 0.3660018 0.3660018 0.3972801 0.3972801 0.4365764 0.4365764 0.5210934 0.5210934 0.5540783 0.5540783 0.5947876 0.5947876 0.6652601 0.6652601 0.6927063 0.6927063 0.8218324 0.8218324 1.0051184 1.0051184 1.1109020 1.1109020 1.1512749 1.1512749 1.2138528 1.2138528 1.2771386 1.2771386 1.5724912 1.5724912 1.7184696 1.7184696 1.8115625 1.8115625 1.8979565 1.8979565 1.9820081 1.9820081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45374 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249329 -5.7249329 -3.2487974 -3.2487974 -3.2392641 -3.2392641 -3.2138561 -3.2138561 -1.9850684 -1.9850684 -1.9849990 -1.9849990 -1.9824140 -1.9824140 -1.9798028 -1.9798028 -1.9789451 -1.9789451 -1.9788759 -1.9788759 -1.9769092 -1.9769092 -1.9754724 -1.9754724 -1.9744723 -1.9744723 -1.9730533 -1.9730533 -0.1671297 -0.1671297 -0.0264122 -0.0264122 0.1891311 0.1891311 0.3658229 0.3658229 0.3975031 0.3975031 0.4365528 0.4365528 0.5210722 0.5210722 0.5540659 0.5540659 0.5948022 0.5948022 0.6652738 0.6652738 0.6927570 0.6927570 0.8219260 0.8219260 1.0049091 1.0049091 1.1110085 1.1110085 1.1513091 1.1513091 1.2138476 1.2138476 1.2777014 1.2777014 1.5724674 1.5724674 1.7179818 1.7179818 1.8120967 1.8120967 1.8978454 1.8978454 1.9819828 1.9819828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45319 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249331 -5.7249331 -3.2487967 -3.2487967 -3.2392646 -3.2392646 -3.2138571 -3.2138571 -1.9850841 -1.9850841 -1.9850067 -1.9850067 -1.9824152 -1.9824152 -1.9798127 -1.9798127 -1.9789745 -1.9789745 -1.9788966 -1.9788966 -1.9769227 -1.9769227 -1.9754733 -1.9754733 -1.9744791 -1.9744791 -1.9730559 -1.9730559 -0.1673668 -0.1673668 -0.0263854 -0.0263854 0.1893087 0.1893087 0.3656433 0.3656433 0.3977266 0.3977266 0.4365287 0.4365287 0.5210336 0.5210336 0.5540507 0.5540507 0.5948160 0.5948160 0.6652870 0.6652870 0.6928061 0.6928061 0.8220182 0.8220182 1.0046973 1.0046973 1.1111114 1.1111114 1.1513419 1.1513419 1.2138480 1.2138480 1.2782646 1.2782646 1.5724428 1.5724428 1.7174930 1.7174930 1.8126303 1.8126303 1.8977306 1.8977306 1.9819376 1.9819376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45264 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249333 -5.7249333 -3.2487946 -3.2487946 -3.2392648 -3.2392648 -3.2138572 -3.2138572 -1.9850835 -1.9850835 -1.9850079 -1.9850079 -1.9824147 -1.9824147 -1.9798145 -1.9798145 -1.9789739 -1.9789739 -1.9788961 -1.9788961 -1.9769228 -1.9769228 -1.9754740 -1.9754740 -1.9744792 -1.9744792 -1.9730559 -1.9730559 -0.1676059 -0.1676059 -0.0263583 -0.0263583 0.1894886 0.1894886 0.3654634 0.3654634 0.3979511 0.3979511 0.4365053 0.4365053 0.5210114 0.5210114 0.5540375 0.5540375 0.5948317 0.5948317 0.6653009 0.6653009 0.6928581 0.6928581 0.8221135 0.8221135 1.0044849 1.0044849 1.1112190 1.1112190 1.1513740 1.1513740 1.2138562 1.2138562 1.2788297 1.2788297 1.5724188 1.5724188 1.7170052 1.7170052 1.8131652 1.8131652 1.8976159 1.8976159 1.9819157 1.9819157 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45209 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249335 -5.7249335 -3.2487924 -3.2487924 -3.2392651 -3.2392651 -3.2138574 -3.2138574 -1.9850829 -1.9850829 -1.9850091 -1.9850091 -1.9824142 -1.9824142 -1.9798163 -1.9798163 -1.9789734 -1.9789734 -1.9788955 -1.9788955 -1.9769230 -1.9769230 -1.9754748 -1.9754748 -1.9744793 -1.9744793 -1.9730560 -1.9730560 -0.1678471 -0.1678471 -0.0263315 -0.0263315 0.1896707 0.1896707 0.3652829 0.3652829 0.3981763 0.3981763 0.4364821 0.4364821 0.5209888 0.5209888 0.5540240 0.5540240 0.5948481 0.5948481 0.6653148 0.6653148 0.6929108 0.6929108 0.8222098 0.8222098 1.0042709 1.0042709 1.1113271 1.1113271 1.1514050 1.1514050 1.2138712 1.2138712 1.2793960 1.2793960 1.5723946 1.5723946 1.7165175 1.7165175 1.8137004 1.8137004 1.8974995 1.8974995 1.9818955 1.9818955 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45154 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249336 -5.7249336 -3.2487903 -3.2487903 -3.2392653 -3.2392653 -3.2138576 -3.2138576 -1.9850824 -1.9850824 -1.9850103 -1.9850103 -1.9824137 -1.9824137 -1.9798181 -1.9798181 -1.9789728 -1.9789728 -1.9788950 -1.9788950 -1.9769231 -1.9769231 -1.9754755 -1.9754755 -1.9744795 -1.9744795 -1.9730561 -1.9730561 -0.1680903 -0.1680903 -0.0263052 -0.0263052 0.1898550 0.1898550 0.3651018 0.3651018 0.3984023 0.3984023 0.4364590 0.4364590 0.5209657 0.5209657 0.5540100 0.5540100 0.5948650 0.5948650 0.6653287 0.6653287 0.6929642 0.6929642 0.8223069 0.8223069 1.0040555 1.0040555 1.1114356 1.1114356 1.1514350 1.1514350 1.2138929 1.2138929 1.2799634 1.2799634 1.5723704 1.5723704 1.7160299 1.7160299 1.8142358 1.8142358 1.8973813 1.8973813 1.9818772 1.9818772 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45099 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249338 -5.7249338 -3.2487881 -3.2487881 -3.2392655 -3.2392655 -3.2138578 -3.2138578 -1.9850818 -1.9850818 -1.9850115 -1.9850115 -1.9824132 -1.9824132 -1.9798200 -1.9798200 -1.9789723 -1.9789723 -1.9788945 -1.9788945 -1.9769233 -1.9769233 -1.9754763 -1.9754763 -1.9744796 -1.9744796 -1.9730561 -1.9730561 -0.1683355 -0.1683355 -0.0262793 -0.0262793 0.1900415 0.1900415 0.3649202 0.3649202 0.3986289 0.3986289 0.4364360 0.4364360 0.5209422 0.5209422 0.5539956 0.5539956 0.5948826 0.5948826 0.6653427 0.6653427 0.6930182 0.6930182 0.8224049 0.8224049 1.0038385 1.0038385 1.1115446 1.1115446 1.1514639 1.1514639 1.2139214 1.2139214 1.2805319 1.2805319 1.5723461 1.5723461 1.7155425 1.7155425 1.8147714 1.8147714 1.8972614 1.8972614 1.9818606 1.9818606 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45044 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249340 -5.7249340 -3.2487858 -3.2487858 -3.2392658 -3.2392658 -3.2138580 -3.2138580 -1.9850812 -1.9850812 -1.9850128 -1.9850128 -1.9824126 -1.9824126 -1.9798218 -1.9798218 -1.9789717 -1.9789717 -1.9788939 -1.9788939 -1.9769235 -1.9769235 -1.9754770 -1.9754770 -1.9744797 -1.9744797 -1.9730562 -1.9730562 -0.1685828 -0.1685828 -0.0262538 -0.0262538 0.1902303 0.1902303 0.3647381 0.3647381 0.3988563 0.3988563 0.4364132 0.4364132 0.5209182 0.5209182 0.5539809 0.5539809 0.5949008 0.5949008 0.6653568 0.6653568 0.6930730 0.6930730 0.8225037 0.8225037 1.0036201 1.0036201 1.1116540 1.1116540 1.1514919 1.1514919 1.2139567 1.2139567 1.2811015 1.2811015 1.5723217 1.5723217 1.7150551 1.7150551 1.8153073 1.8153073 1.8971398 1.8971398 1.9818460 1.9818460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44989 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249342 -5.7249342 -3.2487836 -3.2487836 -3.2392660 -3.2392660 -3.2138582 -3.2138582 -1.9850806 -1.9850806 -1.9850140 -1.9850140 -1.9824121 -1.9824121 -1.9798237 -1.9798237 -1.9789711 -1.9789711 -1.9788934 -1.9788934 -1.9769236 -1.9769236 -1.9754778 -1.9754778 -1.9744799 -1.9744799 -1.9730562 -1.9730562 -0.1688320 -0.1688320 -0.0262288 -0.0262288 0.1904213 0.1904213 0.3645554 0.3645554 0.3990843 0.3990843 0.4363906 0.4363906 0.5208937 0.5208937 0.5539657 0.5539657 0.5949197 0.5949197 0.6653709 0.6653709 0.6931285 0.6931285 0.8226034 0.8226034 1.0034001 1.0034001 1.1117637 1.1117637 1.1515190 1.1515190 1.2139988 1.2139988 1.2816722 1.2816722 1.5722972 1.5722972 1.7145679 1.7145679 1.8158433 1.8158433 1.8970164 1.8970164 1.9818332 1.9818332 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44934 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249343 -5.7249343 -3.2487813 -3.2487813 -3.2392663 -3.2392663 -3.2138585 -3.2138585 -1.9850800 -1.9850800 -1.9850153 -1.9850153 -1.9824116 -1.9824116 -1.9798257 -1.9798257 -1.9789706 -1.9789706 -1.9788928 -1.9788928 -1.9769238 -1.9769238 -1.9754786 -1.9754786 -1.9744800 -1.9744800 -1.9730563 -1.9730563 -0.1690832 -0.1690832 -0.0262043 -0.0262043 0.1906146 0.1906146 0.3643721 0.3643721 0.3993130 0.3993130 0.4363682 0.4363682 0.5208688 0.5208688 0.5539502 0.5539502 0.5949392 0.5949392 0.6653850 0.6653850 0.6931846 0.6931846 0.8227039 0.8227039 1.0031788 1.0031788 1.1118738 1.1118738 1.1515451 1.1515451 1.2140475 1.2140475 1.2822440 1.2822440 1.5722727 1.5722727 1.7140809 1.7140809 1.8163794 1.8163794 1.8968913 1.8968913 1.9818223 1.9818223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44879 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249345 -5.7249345 -3.2487790 -3.2487790 -3.2392665 -3.2392665 -3.2138587 -3.2138587 -1.9850794 -1.9850794 -1.9850166 -1.9850166 -1.9824110 -1.9824110 -1.9798276 -1.9798276 -1.9789700 -1.9789700 -1.9788923 -1.9788923 -1.9769239 -1.9769239 -1.9754793 -1.9754793 -1.9744801 -1.9744801 -1.9730564 -1.9730564 -0.1693364 -0.1693364 -0.0261803 -0.0261803 0.1908100 0.1908100 0.3641883 0.3641883 0.3995423 0.3995423 0.4363459 0.4363459 0.5208434 0.5208434 0.5539342 0.5539342 0.5949593 0.5949593 0.6653992 0.6653992 0.6932415 0.6932415 0.8228052 0.8228052 1.0029560 1.0029560 1.1119842 1.1119842 1.1515703 1.1515703 1.2141031 1.2141031 1.2828168 1.2828168 1.5722481 1.5722481 1.7135940 1.7135940 1.8169157 1.8169157 1.8967644 1.8967644 1.9818133 1.9818133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44824 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249347 -5.7249347 -3.2487767 -3.2487767 -3.2392668 -3.2392668 -3.2138589 -3.2138589 -1.9850788 -1.9850788 -1.9850178 -1.9850178 -1.9824105 -1.9824105 -1.9798296 -1.9798296 -1.9789694 -1.9789694 -1.9788917 -1.9788917 -1.9769241 -1.9769241 -1.9754801 -1.9754801 -1.9744803 -1.9744803 -1.9730564 -1.9730564 -0.1695915 -0.1695915 -0.0261567 -0.0261567 0.1910078 0.1910078 0.3640039 0.3640039 0.3997723 0.3997723 0.4363239 0.4363239 0.5208175 0.5208175 0.5539178 0.5539178 0.5949801 0.5949801 0.6654134 0.6654134 0.6932990 0.6932990 0.8229074 0.8229074 1.0027319 1.0027319 1.1120949 1.1120949 1.1515947 1.1515947 1.2141654 1.2141654 1.2833907 1.2833907 1.5722234 1.5722234 1.7131073 1.7131073 1.8174521 1.8174521 1.8966359 1.8966359 1.9818063 1.9818063 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44769 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249349 -5.7249349 -3.2487743 -3.2487743 -3.2392670 -3.2392670 -3.2138591 -3.2138591 -1.9850782 -1.9850782 -1.9850191 -1.9850191 -1.9824099 -1.9824099 -1.9798315 -1.9798315 -1.9789688 -1.9789688 -1.9788911 -1.9788911 -1.9769243 -1.9769243 -1.9754809 -1.9754809 -1.9744804 -1.9744804 -1.9730565 -1.9730565 -0.1698485 -0.1698485 -0.0261338 -0.0261338 0.1912077 0.1912077 0.3638190 0.3638190 0.4000030 0.4000030 0.4363022 0.4363022 0.5207911 0.5207911 0.5539011 0.5539011 0.5950015 0.5950015 0.6654276 0.6654276 0.6933573 0.6933573 0.8230104 0.8230104 1.0025064 1.0025064 1.1122057 1.1122057 1.1516183 1.1516183 1.2142344 1.2142344 1.2839656 1.2839656 1.5721987 1.5721987 1.7126208 1.7126208 1.8179886 1.8179886 1.8965056 1.8965056 1.9818013 1.9818013 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44714 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249351 -5.7249351 -3.2487720 -3.2487720 -3.2392673 -3.2392673 -3.2138593 -3.2138593 -1.9850776 -1.9850776 -1.9850205 -1.9850205 -1.9824093 -1.9824093 -1.9798335 -1.9798335 -1.9789682 -1.9789682 -1.9788905 -1.9788905 -1.9769244 -1.9769244 -1.9754817 -1.9754817 -1.9744805 -1.9744805 -1.9730565 -1.9730565 -0.1701074 -0.1701074 -0.0261113 -0.0261113 0.1914099 0.1914099 0.3636335 0.3636335 0.4002342 0.4002342 0.4362806 0.4362806 0.5207642 0.5207642 0.5538839 0.5538839 0.5950237 0.5950237 0.6654419 0.6654419 0.6934163 0.6934163 0.8231142 0.8231142 1.0022795 1.0022795 1.1123168 1.1123168 1.1516411 1.1516411 1.2143101 1.2143101 1.2845416 1.2845416 1.5721739 1.5721739 1.7121345 1.7121345 1.8185251 1.8185251 1.8963736 1.8963736 1.9817984 1.9817984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44659 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249353 -5.7249353 -3.2487696 -3.2487696 -3.2392676 -3.2392676 -3.2138595 -3.2138595 -1.9850769 -1.9850769 -1.9850218 -1.9850218 -1.9824088 -1.9824088 -1.9798356 -1.9798356 -1.9789676 -1.9789676 -1.9788900 -1.9788900 -1.9769246 -1.9769246 -1.9754826 -1.9754826 -1.9744807 -1.9744807 -1.9730566 -1.9730566 -0.1703682 -0.1703682 -0.0260895 -0.0260895 0.1916144 0.1916144 0.3634474 0.3634474 0.4004661 0.4004661 0.4362593 0.4362593 0.5207369 0.5207369 0.5538662 0.5538662 0.5950465 0.5950465 0.6654562 0.6654562 0.6934760 0.6934760 0.8232188 0.8232188 1.0020514 1.0020514 1.1124279 1.1124279 1.1516631 1.1516631 1.2143925 1.2143925 1.2851185 1.2851185 1.5721491 1.5721491 1.7116484 1.7116484 1.8190616 1.8190616 1.8962400 1.8962400 1.9817974 1.9817974 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44604 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249354 -5.7249354 -3.2487672 -3.2487672 -3.2392678 -3.2392678 -3.2138597 -3.2138597 -1.9850763 -1.9850763 -1.9850231 -1.9850231 -1.9824082 -1.9824082 -1.9798376 -1.9798376 -1.9789669 -1.9789669 -1.9788894 -1.9788894 -1.9769248 -1.9769248 -1.9754834 -1.9754834 -1.9744808 -1.9744808 -1.9730567 -1.9730567 -0.1706309 -0.1706309 -0.0260682 -0.0260682 0.1918211 0.1918211 0.3632607 0.3632607 0.4006986 0.4006986 0.4362383 0.4362383 0.5207090 0.5207090 0.5538482 0.5538482 0.5950700 0.5950700 0.6654706 0.6654706 0.6935364 0.6935364 0.8233242 0.8233242 1.0018219 1.0018219 1.1125392 1.1125392 1.1516845 1.1516845 1.2144816 1.2144816 1.2856964 1.2856964 1.5721243 1.5721243 1.7111626 1.7111626 1.8195981 1.8195981 1.8961046 1.8961046 1.9817985 1.9817985 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44548 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249356 -5.7249356 -3.2487647 -3.2487647 -3.2392681 -3.2392681 -3.2138600 -3.2138600 -1.9850756 -1.9850756 -1.9850245 -1.9850245 -1.9824076 -1.9824076 -1.9798397 -1.9798397 -1.9789663 -1.9789663 -1.9788888 -1.9788888 -1.9769249 -1.9769249 -1.9754842 -1.9754842 -1.9744810 -1.9744810 -1.9730567 -1.9730567 -0.1708954 -0.1708954 -0.0260475 -0.0260475 0.1920300 0.1920300 0.3630735 0.3630735 0.4009317 0.4009317 0.4362176 0.4362176 0.5206806 0.5206806 0.5538298 0.5538298 0.5950942 0.5950942 0.6654849 0.6654849 0.6935975 0.6935975 0.8234303 0.8234303 1.0015911 1.0015911 1.1126506 1.1126506 1.1517053 1.1517053 1.2145773 1.2145773 1.2862754 1.2862754 1.5720995 1.5720995 1.7106770 1.7106770 1.8201346 1.8201346 1.8959676 1.8959676 1.9818017 1.9818017 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44493 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249358 -5.7249358 -3.2487623 -3.2487623 -3.2392684 -3.2392684 -3.2138602 -3.2138602 -1.9850749 -1.9850749 -1.9850258 -1.9850258 -1.9824070 -1.9824070 -1.9798417 -1.9798417 -1.9789657 -1.9789657 -1.9788882 -1.9788882 -1.9769251 -1.9769251 -1.9754850 -1.9754850 -1.9744811 -1.9744811 -1.9730568 -1.9730568 -0.1711617 -0.1711617 -0.0260275 -0.0260275 0.1922412 0.1922412 0.3628857 0.3628857 0.4011653 0.4011653 0.4361972 0.4361972 0.5206518 0.5206518 0.5538109 0.5538109 0.5951191 0.5951191 0.6654993 0.6654993 0.6936594 0.6936594 0.8235373 0.8235373 1.0013591 1.0013591 1.1127620 1.1127620 1.1517255 1.1517255 1.2146796 1.2146796 1.2868552 1.2868552 1.5720746 1.5720746 1.7101916 1.7101916 1.8206710 1.8206710 1.8958289 1.8958289 1.9818070 1.9818070 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44438 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249360 -5.7249360 -3.2487598 -3.2487598 -3.2392686 -3.2392686 -3.2138604 -3.2138604 -1.9850743 -1.9850743 -1.9850272 -1.9850272 -1.9824064 -1.9824064 -1.9798438 -1.9798438 -1.9789650 -1.9789650 -1.9788875 -1.9788875 -1.9769252 -1.9769252 -1.9754859 -1.9754859 -1.9744812 -1.9744812 -1.9730569 -1.9730569 -0.1714298 -0.1714298 -0.0260080 -0.0260080 0.1924546 0.1924546 0.3626974 0.3626974 0.4013995 0.4013995 0.4361771 0.4361771 0.5206224 0.5206224 0.5537916 0.5537916 0.5951447 0.5951447 0.6655137 0.6655137 0.6937219 0.6937219 0.8236450 0.8236450 1.0011259 1.0011259 1.1128733 1.1128733 1.1517452 1.1517452 1.2147886 1.2147886 1.2874361 1.2874361 1.5720497 1.5720497 1.7097065 1.7097065 1.8212074 1.8212074 1.8956886 1.8956886 1.9818143 1.9818143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44383 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249362 -5.7249362 -3.2487573 -3.2487573 -3.2392689 -3.2392689 -3.2138606 -3.2138606 -1.9850736 -1.9850736 -1.9850286 -1.9850286 -1.9824058 -1.9824058 -1.9798460 -1.9798460 -1.9789644 -1.9789644 -1.9788869 -1.9788869 -1.9769254 -1.9769254 -1.9754867 -1.9754867 -1.9744814 -1.9744814 -1.9730569 -1.9730569 -0.1716996 -0.1716996 -0.0259892 -0.0259892 0.1926702 0.1926702 0.3625085 0.3625085 0.4016342 0.4016342 0.4361574 0.4361574 0.5205925 0.5205925 0.5537719 0.5537719 0.5951710 0.5951710 0.6655282 0.6655282 0.6937852 0.6937852 0.8237534 0.8237534 1.0008915 1.0008915 1.1129846 1.1129846 1.1517645 1.1517645 1.2149041 1.2149041 1.2880179 1.2880179 1.5720249 1.5720249 1.7092217 1.7092217 1.8217437 1.8217437 1.8955467 1.8955467 1.9818238 1.9818238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44328 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249364 -5.7249364 -3.2487547 -3.2487547 -3.2392692 -3.2392692 -3.2138609 -3.2138609 -1.9850729 -1.9850729 -1.9850300 -1.9850300 -1.9824052 -1.9824052 -1.9798481 -1.9798481 -1.9789637 -1.9789637 -1.9788863 -1.9788863 -1.9769256 -1.9769256 -1.9754876 -1.9754876 -1.9744815 -1.9744815 -1.9730570 -1.9730570 -0.1719713 -0.1719713 -0.0259711 -0.0259711 0.1928882 0.1928882 0.3623190 0.3623190 0.4018695 0.4018695 0.4361379 0.4361379 0.5205621 0.5205621 0.5537518 0.5537518 0.5951980 0.5951980 0.6655426 0.6655426 0.6938493 0.6938493 0.8238626 0.8238626 1.0006558 1.0006558 1.1130958 1.1130958 1.1517833 1.1517833 1.2150261 1.2150261 1.2886006 1.2886006 1.5720000 1.5720000 1.7087371 1.7087371 1.8222798 1.8222798 1.8954031 1.8954031 1.9818355 1.9818355 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44273 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249366 -5.7249366 -3.2487521 -3.2487521 -3.2392683 -3.2392683 -3.2138610 -3.2138610 -1.9850701 -1.9850701 -1.9850148 -1.9850148 -1.9823980 -1.9823980 -1.9798424 -1.9798424 -1.9789630 -1.9789630 -1.9788802 -1.9788802 -1.9769055 -1.9769055 -1.9754703 -1.9754703 -1.9744230 -1.9744230 -1.9730559 -1.9730559 -0.1722446 -0.1722446 -0.0259536 -0.0259536 0.1931085 0.1931085 0.3621302 0.3621302 0.4021066 0.4021066 0.4361194 0.4361194 0.5205326 0.5205326 0.5537319 0.5537319 0.5952275 0.5952275 0.6655615 0.6655615 0.6939168 0.6939168 0.8239738 0.8239738 1.0004193 1.0004193 1.1132072 1.1132072 1.1518021 1.1518021 1.2151553 1.2151553 1.2891843 1.2891843 1.5719800 1.5719800 1.7082580 1.7082580 1.8228183 1.8228183 1.8952676 1.8952676 1.9818545 1.9818545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44218 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249368 -5.7249368 -3.2487495 -3.2487495 -3.2392686 -3.2392686 -3.2138612 -3.2138612 -1.9850694 -1.9850694 -1.9850163 -1.9850163 -1.9823974 -1.9823974 -1.9798446 -1.9798446 -1.9789623 -1.9789623 -1.9788795 -1.9788795 -1.9769056 -1.9769056 -1.9754712 -1.9754712 -1.9744232 -1.9744232 -1.9730560 -1.9730560 -0.1725197 -0.1725197 -0.0259368 -0.0259368 0.1933309 0.1933309 0.3619395 0.3619395 0.4023429 0.4023429 0.4361008 0.4361008 0.5205011 0.5205011 0.5537109 0.5537109 0.5952560 0.5952560 0.6655760 0.6655760 0.6939823 0.6939823 0.8240844 0.8240844 1.0001813 1.0001813 1.1133180 1.1133180 1.1518204 1.1518204 1.2152903 1.2152903 1.2897689 1.2897689 1.5719552 1.5719552 1.7077740 1.7077740 1.8233541 1.8233541 1.8951208 1.8951208 1.9818706 1.9818706 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44163 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249370 -5.7249370 -3.2487469 -3.2487469 -3.2392689 -3.2392689 -3.2138615 -3.2138615 -1.9850687 -1.9850687 -1.9850177 -1.9850177 -1.9823967 -1.9823967 -1.9798468 -1.9798468 -1.9789616 -1.9789616 -1.9788789 -1.9788789 -1.9769058 -1.9769058 -1.9754721 -1.9754721 -1.9744234 -1.9744234 -1.9730561 -1.9730561 -0.1727965 -0.1727965 -0.0259207 -0.0259207 0.1935555 0.1935555 0.3617483 0.3617483 0.4025796 0.4025796 0.4360825 0.4360825 0.5204691 0.5204691 0.5536895 0.5536895 0.5952852 0.5952852 0.6655905 0.6655905 0.6940485 0.6940485 0.8241958 0.8241958 0.9999423 0.9999423 1.1134286 1.1134286 1.1518385 1.1518385 1.2154317 1.2154317 1.2903543 1.2903543 1.5719304 1.5719304 1.7072903 1.7072903 1.8238896 1.8238896 1.8949724 1.8949724 1.9818888 1.9818888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44108 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249372 -5.7249372 -3.2487443 -3.2487443 -3.2392691 -3.2392691 -3.2138617 -3.2138617 -1.9850680 -1.9850680 -1.9850192 -1.9850192 -1.9823960 -1.9823960 -1.9798491 -1.9798491 -1.9789609 -1.9789609 -1.9788782 -1.9788782 -1.9769060 -1.9769060 -1.9754731 -1.9754731 -1.9744236 -1.9744236 -1.9730561 -1.9730561 -0.1730750 -0.1730750 -0.0259054 -0.0259054 0.1937825 0.1937825 0.3615565 0.3615565 0.4028169 0.4028169 0.4360646 0.4360646 0.5204366 0.5204366 0.5536677 0.5536677 0.5953152 0.5953152 0.6656050 0.6656050 0.6941155 0.6941155 0.8243079 0.8243079 0.9997021 0.9997021 1.1135389 1.1135389 1.1518565 1.1518565 1.2155795 1.2155795 1.2909407 1.2909407 1.5719056 1.5719056 1.7068070 1.7068070 1.8244249 1.8244249 1.8948226 1.8948226 1.9819092 1.9819092 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44053 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249374 -5.7249374 -3.2487417 -3.2487417 -3.2392694 -3.2392694 -3.2138620 -3.2138620 -1.9850673 -1.9850673 -1.9850207 -1.9850207 -1.9823954 -1.9823954 -1.9798514 -1.9798514 -1.9789603 -1.9789603 -1.9788775 -1.9788775 -1.9769062 -1.9769062 -1.9754740 -1.9754740 -1.9744237 -1.9744237 -1.9730562 -1.9730562 -0.1733552 -0.1733552 -0.0258908 -0.0258908 0.1940116 0.1940116 0.3613641 0.3613641 0.4030545 0.4030545 0.4360472 0.4360472 0.5204035 0.5204035 0.5536454 0.5536454 0.5953460 0.5953460 0.6656194 0.6656194 0.6941832 0.6941832 0.8244206 0.8244206 0.9994608 0.9994608 1.1136489 1.1136489 1.1518745 1.1518745 1.2157337 1.2157337 1.2915279 1.2915279 1.5718808 1.5718808 1.7063240 1.7063240 1.8249599 1.8249599 1.8946712 1.8946712 1.9819318 1.9819318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43998 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249376 -5.7249376 -3.2487390 -3.2487390 -3.2392697 -3.2392697 -3.2138622 -3.2138622 -1.9850666 -1.9850666 -1.9850222 -1.9850222 -1.9823947 -1.9823947 -1.9798536 -1.9798536 -1.9789596 -1.9789596 -1.9788768 -1.9788768 -1.9769063 -1.9769063 -1.9754750 -1.9754750 -1.9744239 -1.9744239 -1.9730563 -1.9730563 -0.1736370 -0.1736370 -0.0258770 -0.0258770 0.1942430 0.1942430 0.3611712 0.3611712 0.4032926 0.4032926 0.4360302 0.4360302 0.5203699 0.5203699 0.5536227 0.5536227 0.5953775 0.5953775 0.6656339 0.6656339 0.6942516 0.6942516 0.8245341 0.8245341 0.9992184 0.9992184 1.1137585 1.1137585 1.1518926 1.1518926 1.2158942 1.2158942 1.2921159 1.2921159 1.5718562 1.5718562 1.7058413 1.7058413 1.8254946 1.8254946 1.8945183 1.8945183 1.9819566 1.9819566 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43943 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249378 -5.7249378 -3.2487363 -3.2487363 -3.2392700 -3.2392700 -3.2138624 -3.2138624 -1.9850658 -1.9850658 -1.9850237 -1.9850237 -1.9823940 -1.9823940 -1.9798559 -1.9798559 -1.9789588 -1.9789588 -1.9788761 -1.9788761 -1.9769065 -1.9769065 -1.9754759 -1.9754759 -1.9744241 -1.9744241 -1.9730563 -1.9730563 -0.1739204 -0.1739204 -0.0258639 -0.0258639 0.1944766 0.1944766 0.3609776 0.3609776 0.4035312 0.4035312 0.4360137 0.4360137 0.5203357 0.5203357 0.5535996 0.5535996 0.5954097 0.5954097 0.6656485 0.6656485 0.6943208 0.6943208 0.8246482 0.8246482 0.9989750 0.9989750 1.1138677 1.1138677 1.1519108 1.1519108 1.2160609 1.2160609 1.2927049 1.2927049 1.5718315 1.5718315 1.7053590 1.7053590 1.8260289 1.8260289 1.8943640 1.8943640 1.9819837 1.9819837 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43888 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249380 -5.7249380 -3.2487335 -3.2487335 -3.2392703 -3.2392703 -3.2138627 -3.2138627 -1.9850651 -1.9850651 -1.9850252 -1.9850252 -1.9823934 -1.9823934 -1.9798583 -1.9798583 -1.9789581 -1.9789581 -1.9788754 -1.9788754 -1.9769067 -1.9769067 -1.9754769 -1.9754769 -1.9744243 -1.9744243 -1.9730564 -1.9730564 -0.1742055 -0.1742055 -0.0258516 -0.0258516 0.1947125 0.1947125 0.3607835 0.3607835 0.4037701 0.4037701 0.4359977 0.4359977 0.5203010 0.5203010 0.5535761 0.5535761 0.5954427 0.5954427 0.6656630 0.6656630 0.6943908 0.6943908 0.8247630 0.8247630 0.9987306 0.9987306 1.1139764 1.1139764 1.1519292 1.1519292 1.2162338 1.2162338 1.2932947 1.2932947 1.5718069 1.5718069 1.7048770 1.7048770 1.8265629 1.8265629 1.8942082 1.8942082 1.9820130 1.9820130 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43833 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249382 -5.7249382 -3.2487308 -3.2487308 -3.2392706 -3.2392706 -3.2138629 -3.2138629 -1.9850643 -1.9850643 -1.9850267 -1.9850267 -1.9823927 -1.9823927 -1.9798606 -1.9798606 -1.9789574 -1.9789574 -1.9788747 -1.9788747 -1.9769069 -1.9769069 -1.9754779 -1.9754779 -1.9744244 -1.9744244 -1.9730565 -1.9730565 -0.1744921 -0.1744921 -0.0258401 -0.0258401 0.1949507 0.1949507 0.3605888 0.3605888 0.4040094 0.4040094 0.4359821 0.4359821 0.5202657 0.5202657 0.5535522 0.5535522 0.5954765 0.5954765 0.6656775 0.6656775 0.6944615 0.6944615 0.8248785 0.8248785 0.9984852 0.9984852 1.1140846 1.1140846 1.1519479 1.1519479 1.2164129 1.2164129 1.2938853 1.2938853 1.5717824 1.5717824 1.7043953 1.7043953 1.8270965 1.8270965 1.8940511 1.8940511 1.9820445 1.9820445 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43778 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249385 -5.7249385 -3.2487280 -3.2487280 -3.2392709 -3.2392709 -3.2138632 -3.2138632 -1.9850636 -1.9850636 -1.9850283 -1.9850283 -1.9823920 -1.9823920 -1.9798630 -1.9798630 -1.9789567 -1.9789567 -1.9788740 -1.9788740 -1.9769070 -1.9769070 -1.9754788 -1.9754788 -1.9744246 -1.9744246 -1.9730566 -1.9730566 -0.1747804 -0.1747804 -0.0258294 -0.0258294 0.1951911 0.1951911 0.3603935 0.3603935 0.4042490 0.4042490 0.4359671 0.4359671 0.5202299 0.5202299 0.5535278 0.5535278 0.5955110 0.5955110 0.6656920 0.6656920 0.6945330 0.6945330 0.8249946 0.8249946 0.9982387 0.9982387 1.1141923 1.1141923 1.1519670 1.1519670 1.2165980 1.2165980 1.2944767 1.2944767 1.5717580 1.5717580 1.7039140 1.7039140 1.8276296 1.8276296 1.8938925 1.8938925 1.9820782 1.9820782 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43722 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249387 -5.7249387 -3.2487252 -3.2487252 -3.2392712 -3.2392712 -3.2138634 -3.2138634 -1.9850628 -1.9850628 -1.9850298 -1.9850298 -1.9823913 -1.9823913 -1.9798654 -1.9798654 -1.9789559 -1.9789559 -1.9788733 -1.9788733 -1.9769072 -1.9769072 -1.9754798 -1.9754798 -1.9744248 -1.9744248 -1.9730566 -1.9730566 -0.1750701 -0.1750701 -0.0258196 -0.0258196 0.1954337 0.1954337 0.3601977 0.3601977 0.4044890 0.4044890 0.4359526 0.4359526 0.5201935 0.5201935 0.5535030 0.5535030 0.5955463 0.5955463 0.6657065 0.6657065 0.6946053 0.6946053 0.8251114 0.8251114 0.9979913 0.9979913 1.1142993 1.1142993 1.1519866 1.1519866 1.2167893 1.2167893 1.2950689 1.2950689 1.5717337 1.5717337 1.7034331 1.7034331 1.8281622 1.8281622 1.8937327 1.8937327 1.9821142 1.9821142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43667 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249389 -5.7249389 -3.2487224 -3.2487224 -3.2392715 -3.2392715 -3.2138637 -3.2138637 -1.9850621 -1.9850621 -1.9850314 -1.9850314 -1.9823906 -1.9823906 -1.9798678 -1.9798678 -1.9789552 -1.9789552 -1.9788726 -1.9788726 -1.9769074 -1.9769074 -1.9754808 -1.9754808 -1.9744250 -1.9744250 -1.9730567 -1.9730567 -0.1753615 -0.1753615 -0.0258105 -0.0258105 0.1956786 0.1956786 0.3600013 0.3600013 0.4047293 0.4047293 0.4359387 0.4359387 0.5201566 0.5201566 0.5534778 0.5534778 0.5955824 0.5955824 0.6657210 0.6657210 0.6946783 0.6946783 0.8252287 0.8252287 0.9977430 0.9977430 1.1144056 1.1144056 1.1520067 1.1520067 1.2169865 1.2169865 1.2956620 1.2956620 1.5717094 1.5717094 1.7029526 1.7029526 1.8286944 1.8286944 1.8935715 1.8935715 1.9821524 1.9821524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43612 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249391 -5.7249391 -3.2487196 -3.2487196 -3.2392718 -3.2392718 -3.2138640 -3.2138640 -1.9850613 -1.9850613 -1.9850329 -1.9850329 -1.9823899 -1.9823899 -1.9798702 -1.9798702 -1.9789545 -1.9789545 -1.9788718 -1.9788718 -1.9769076 -1.9769076 -1.9754818 -1.9754818 -1.9744252 -1.9744252 -1.9730568 -1.9730568 -0.1756543 -0.1756543 -0.0258023 -0.0258023 0.1959257 0.1959257 0.3598043 0.3598043 0.4049699 0.4049699 0.4359253 0.4359253 0.5201190 0.5201190 0.5534522 0.5534522 0.5956193 0.5956193 0.6657355 0.6657355 0.6947521 0.6947521 0.8253467 0.8253467 0.9974937 0.9974937 1.1145113 1.1145113 1.1520275 1.1520275 1.2171897 1.2171897 1.2962558 1.2962558 1.5716853 1.5716853 1.7024725 1.7024725 1.8292260 1.8292260 1.8934090 1.8934090 1.9821929 1.9821929 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43557 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249394 -5.7249394 -3.2487167 -3.2487167 -3.2392722 -3.2392722 -3.2138642 -3.2138642 -1.9850605 -1.9850605 -1.9850345 -1.9850345 -1.9823891 -1.9823891 -1.9798726 -1.9798726 -1.9789537 -1.9789537 -1.9788711 -1.9788711 -1.9769077 -1.9769077 -1.9754829 -1.9754829 -1.9744253 -1.9744253 -1.9730568 -1.9730568 -0.1759486 -0.1759486 -0.0257950 -0.0257950 0.1961750 0.1961750 0.3596067 0.3596067 0.4052108 0.4052108 0.4359126 0.4359126 0.5200810 0.5200810 0.5534262 0.5534262 0.5956569 0.5956569 0.6657500 0.6657500 0.6948267 0.6948267 0.8254653 0.8254653 0.9972435 0.9972435 1.1146161 1.1146161 1.1520491 1.1520491 1.2173988 1.2173988 1.2968504 1.2968504 1.5716612 1.5716612 1.7019927 1.7019927 1.8297569 1.8297569 1.8932454 1.8932454 1.9822356 1.9822356 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43502 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249396 -5.7249396 -3.2487138 -3.2487138 -3.2392725 -3.2392725 -3.2138645 -3.2138645 -1.9850598 -1.9850598 -1.9850361 -1.9850361 -1.9823884 -1.9823884 -1.9798751 -1.9798751 -1.9789529 -1.9789529 -1.9788703 -1.9788703 -1.9769079 -1.9769079 -1.9754839 -1.9754839 -1.9744255 -1.9744255 -1.9730569 -1.9730569 -0.1762445 -0.1762445 -0.0257886 -0.0257886 0.1964266 0.1964266 0.3594085 0.3594085 0.4054520 0.4054520 0.4359004 0.4359004 0.5200423 0.5200423 0.5533998 0.5533998 0.5956953 0.5956953 0.6657644 0.6657644 0.6949020 0.6949020 0.8255845 0.8255845 0.9969925 0.9969925 1.1147202 1.1147202 1.1520715 1.1520715 1.2176137 1.2176137 1.2974458 1.2974458 1.5716373 1.5716373 1.7015134 1.7015134 1.8302873 1.8302873 1.8930805 1.8930805 1.9822806 1.9822806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43447 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249398 -5.7249398 -3.2487109 -3.2487109 -3.2392728 -3.2392728 -3.2138647 -3.2138647 -1.9850590 -1.9850590 -1.9850377 -1.9850377 -1.9823877 -1.9823877 -1.9798776 -1.9798776 -1.9789522 -1.9789522 -1.9788696 -1.9788696 -1.9769081 -1.9769081 -1.9754849 -1.9754849 -1.9744257 -1.9744257 -1.9730570 -1.9730570 -0.1765418 -0.1765418 -0.0257830 -0.0257830 0.1966804 0.1966804 0.3592098 0.3592098 0.4056933 0.4056933 0.4358888 0.4358888 0.5200031 0.5200031 0.5533730 0.5533730 0.5957345 0.5957345 0.6657789 0.6657789 0.6949781 0.6949781 0.8257043 0.8257043 0.9967405 0.9967405 1.1148234 1.1148234 1.1520948 1.1520948 1.2178344 1.2178344 1.2980420 1.2980420 1.5716135 1.5716135 1.7010344 1.7010344 1.8308170 1.8308170 1.8929145 1.8929145 1.9823278 1.9823278 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43392 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249400 -5.7249400 -3.2487080 -3.2487080 -3.2392731 -3.2392731 -3.2138650 -3.2138650 -1.9850583 -1.9850583 -1.9850392 -1.9850392 -1.9823869 -1.9823869 -1.9798801 -1.9798801 -1.9789514 -1.9789514 -1.9788688 -1.9788688 -1.9769083 -1.9769083 -1.9754859 -1.9754859 -1.9744259 -1.9744259 -1.9730570 -1.9730570 -0.1768405 -0.1768405 -0.0257783 -0.0257783 0.1969365 0.1969365 0.3590105 0.3590105 0.4059349 0.4059349 0.4358780 0.4358780 0.5199633 0.5199633 0.5533458 0.5533458 0.5957745 0.5957745 0.6657934 0.6657934 0.6950550 0.6950550 0.8258247 0.8258247 0.9964877 0.9964877 1.1149257 1.1149257 1.1521192 1.1521192 1.2180608 1.2180608 1.2986388 1.2986388 1.5715898 1.5715898 1.7005559 1.7005559 1.8313460 1.8313460 1.8927473 1.8927473 1.9823772 1.9823772 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43337 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249403 -5.7249403 -3.2487050 -3.2487050 -3.2392734 -3.2392734 -3.2138653 -3.2138653 -1.9850575 -1.9850575 -1.9850408 -1.9850408 -1.9823862 -1.9823862 -1.9798826 -1.9798826 -1.9789506 -1.9789506 -1.9788680 -1.9788680 -1.9769085 -1.9769085 -1.9754870 -1.9754870 -1.9744261 -1.9744261 -1.9730571 -1.9730571 -0.1771407 -0.1771407 -0.0257746 -0.0257746 0.1971948 0.1971948 0.3588106 0.3588106 0.4061767 0.4061767 0.4358677 0.4358677 0.5199230 0.5199230 0.5533182 0.5533182 0.5958152 0.5958152 0.6658078 0.6658078 0.6951327 0.6951327 0.8259456 0.8259456 0.9962340 0.9962340 1.1150271 1.1150271 1.1521448 1.1521448 1.2182929 1.2182929 1.2992365 1.2992365 1.5715663 1.5715663 1.7000778 1.7000778 1.8318742 1.8318742 1.8925792 1.8925792 1.9824289 1.9824289 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43282 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249405 -5.7249405 -3.2487020 -3.2487020 -3.2392738 -3.2392738 -3.2138655 -3.2138655 -1.9850568 -1.9850568 -1.9850423 -1.9850423 -1.9823855 -1.9823855 -1.9798851 -1.9798851 -1.9789498 -1.9789498 -1.9788673 -1.9788673 -1.9769086 -1.9769086 -1.9754880 -1.9754880 -1.9744263 -1.9744263 -1.9730572 -1.9730572 -0.1774423 -0.1774423 -0.0257717 -0.0257717 0.1974553 0.1974553 0.3586102 0.3586102 0.4064186 0.4064186 0.4358582 0.4358582 0.5198820 0.5198820 0.5532902 0.5532902 0.5958568 0.5958568 0.6658223 0.6658223 0.6952112 0.6952112 0.8260671 0.8260671 0.9959796 0.9959796 1.1151274 1.1151274 1.1521715 1.1521715 1.2185306 1.2185306 1.2998348 1.2998348 1.5715429 1.5715429 1.6996001 1.6996001 1.8324016 1.8324016 1.8924100 1.8924100 1.9824828 1.9824828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43227 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249407 -5.7249407 -3.2486990 -3.2486990 -3.2392741 -3.2392741 -3.2138658 -3.2138658 -1.9850561 -1.9850561 -1.9850438 -1.9850438 -1.9823847 -1.9823847 -1.9798877 -1.9798877 -1.9789490 -1.9789490 -1.9788665 -1.9788665 -1.9769088 -1.9769088 -1.9754891 -1.9754891 -1.9744265 -1.9744265 -1.9730573 -1.9730573 -0.1777453 -0.1777453 -0.0257698 -0.0257698 0.1977181 0.1977181 0.3584092 0.3584092 0.4066606 0.4066606 0.4358494 0.4358494 0.5198405 0.5198405 0.5532618 0.5532618 0.5958991 0.5958991 0.6658367 0.6658367 0.6952905 0.6952905 0.8261892 0.8261892 0.9957243 0.9957243 1.1152267 1.1152267 1.1521996 1.1521996 1.2187738 1.2187738 1.3004339 1.3004339 1.5715197 1.5715197 1.6991228 1.6991228 1.8329281 1.8329281 1.8922398 1.8922398 1.9825389 1.9825389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43172 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249410 -5.7249410 -3.2486960 -3.2486960 -3.2392744 -3.2392744 -3.2138661 -3.2138661 -1.9850556 -1.9850556 -1.9850453 -1.9850453 -1.9823839 -1.9823839 -1.9798903 -1.9798903 -1.9789482 -1.9789482 -1.9788657 -1.9788657 -1.9769090 -1.9769090 -1.9754902 -1.9754902 -1.9744266 -1.9744266 -1.9730573 -1.9730573 -0.1780497 -0.1780497 -0.0257689 -0.0257689 0.1979831 0.1979831 0.3582076 0.3582076 0.4069028 0.4069028 0.4358413 0.4358413 0.5197984 0.5197984 0.5532331 0.5532331 0.5959422 0.5959422 0.6658511 0.6658511 0.6953706 0.6953706 0.8263117 0.8263117 0.9954682 0.9954682 1.1153249 1.1153249 1.1522291 1.1522291 1.2190226 1.2190226 1.3010337 1.3010337 1.5714967 1.5714967 1.6986460 1.6986460 1.8334537 1.8334537 1.8920688 1.8920688 1.9825973 1.9825973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43117 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249412 -5.7249412 -3.2486929 -3.2486929 -3.2392747 -3.2392747 -3.2138664 -3.2138664 -1.9850551 -1.9850551 -1.9850465 -1.9850465 -1.9823832 -1.9823832 -1.9798929 -1.9798929 -1.9789474 -1.9789474 -1.9788649 -1.9788649 -1.9769092 -1.9769092 -1.9754912 -1.9754912 -1.9744268 -1.9744268 -1.9730574 -1.9730574 -0.1783554 -0.1783554 -0.0257689 -0.0257689 0.1982503 0.1982503 0.3580055 0.3580055 0.4071450 0.4071450 0.4358340 0.4358340 0.5197557 0.5197557 0.5532039 0.5532039 0.5959861 0.5959861 0.6658655 0.6658655 0.6954514 0.6954514 0.8264348 0.8264348 0.9952114 0.9952114 1.1154219 1.1154219 1.1522602 1.1522602 1.2192767 1.2192767 1.3016342 1.3016342 1.5714738 1.5714738 1.6981696 1.6981696 1.8339784 1.8339784 1.8918969 1.8918969 1.9826579 1.9826579 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43062 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249415 -5.7249415 -3.2486899 -3.2486899 -3.2392751 -3.2392751 -3.2138666 -3.2138666 -1.9850550 -1.9850550 -1.9850476 -1.9850476 -1.9823824 -1.9823824 -1.9798955 -1.9798955 -1.9789466 -1.9789466 -1.9788641 -1.9788641 -1.9769094 -1.9769094 -1.9754923 -1.9754923 -1.9744270 -1.9744270 -1.9730575 -1.9730575 -0.1786625 -0.1786625 -0.0257698 -0.0257698 0.1985197 0.1985197 0.3578028 0.3578028 0.4073873 0.4073873 0.4358274 0.4358274 0.5197125 0.5197125 0.5531744 0.5531744 0.5960308 0.5960308 0.6658798 0.6658798 0.6955331 0.6955331 0.8265585 0.8265585 0.9949538 0.9949538 1.1155177 1.1155177 1.1522928 1.1522928 1.2195362 1.2195362 1.3022354 1.3022354 1.5714511 1.5714511 1.6976937 1.6976937 1.8345021 1.8345021 1.8917242 1.8917242 1.9827206 1.9827206 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43007 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249417 -5.7249417 -3.2486868 -3.2486868 -3.2392754 -3.2392754 -3.2138669 -3.2138669 -1.9850552 -1.9850552 -1.9850482 -1.9850482 -1.9823816 -1.9823816 -1.9798981 -1.9798981 -1.9789457 -1.9789457 -1.9788633 -1.9788633 -1.9769096 -1.9769096 -1.9754934 -1.9754934 -1.9744272 -1.9744272 -1.9730575 -1.9730575 -0.1789709 -0.1789709 -0.0257718 -0.0257718 0.1987914 0.1987914 0.3575996 0.3575996 0.4076296 0.4076296 0.4358217 0.4358217 0.5196686 0.5196686 0.5531445 0.5531445 0.5960763 0.5960763 0.6658942 0.6658942 0.6956156 0.6956156 0.8266826 0.8266826 0.9946955 0.9946955 1.1156123 1.1156123 1.1523272 1.1523272 1.2198010 1.2198010 1.3028373 1.3028373 1.5714286 1.5714286 1.6972182 1.6972182 1.8350247 1.8350247 1.8915507 1.8915507 1.9827856 1.9827856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42952 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249419 -5.7249419 -3.2486836 -3.2486836 -3.2392758 -3.2392758 -3.2138672 -3.2138672 -1.9850559 -1.9850559 -1.9850483 -1.9850483 -1.9823808 -1.9823808 -1.9799008 -1.9799008 -1.9789449 -1.9789449 -1.9788625 -1.9788625 -1.9769097 -1.9769097 -1.9754945 -1.9754945 -1.9744274 -1.9744274 -1.9730576 -1.9730576 -0.1792807 -0.1792807 -0.0257747 -0.0257747 0.1990652 0.1990652 0.3573958 0.3573958 0.4078719 0.4078719 0.4358168 0.4358168 0.5196242 0.5196242 0.5531143 0.5531143 0.5961226 0.5961226 0.6659085 0.6659085 0.6956989 0.6956989 0.8268072 0.8268072 0.9944365 0.9944365 1.1157057 1.1157057 1.1523635 1.1523635 1.2200711 1.2200711 1.3034398 1.3034398 1.5714062 1.5714062 1.6967432 1.6967432 1.8355461 1.8355461 1.8913766 1.8913766 1.9828527 1.9828527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42896 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249422 -5.7249422 -3.2486805 -3.2486805 -3.2392761 -3.2392761 -3.2138675 -3.2138675 -1.9850570 -1.9850570 -1.9850481 -1.9850481 -1.9823801 -1.9823801 -1.9799035 -1.9799035 -1.9789441 -1.9789441 -1.9788617 -1.9788617 -1.9769099 -1.9769099 -1.9754956 -1.9754956 -1.9744276 -1.9744276 -1.9730577 -1.9730577 -0.1795917 -0.1795917 -0.0257786 -0.0257786 0.1993413 0.1993413 0.3571914 0.3571914 0.4081142 0.4081142 0.4358127 0.4358127 0.5195792 0.5195792 0.5530837 0.5530837 0.5961696 0.5961696 0.6659229 0.6659229 0.6957830 0.6957830 0.8269323 0.8269323 0.9941767 0.9941767 1.1157976 1.1157976 1.1524016 1.1524016 1.2203463 1.2203463 1.3040430 1.3040430 1.5713841 1.5713841 1.6962686 1.6962686 1.8360664 1.8360664 1.8912020 1.8912020 1.9829220 1.9829220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42841 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249424 -5.7249424 -3.2486773 -3.2486773 -3.2392764 -3.2392764 -3.2138678 -3.2138678 -1.9850584 -1.9850584 -1.9850476 -1.9850476 -1.9823793 -1.9823793 -1.9799062 -1.9799062 -1.9789432 -1.9789432 -1.9788608 -1.9788608 -1.9769101 -1.9769101 -1.9754967 -1.9754967 -1.9744278 -1.9744278 -1.9730578 -1.9730578 -0.1799040 -0.1799040 -0.0257836 -0.0257836 0.1996196 0.1996196 0.3569865 0.3569865 0.4083564 0.4083564 0.4358095 0.4358095 0.5195336 0.5195336 0.5530527 0.5530527 0.5962175 0.5962175 0.6659371 0.6659371 0.6958680 0.6958680 0.8270578 0.8270578 0.9939163 0.9939163 1.1158882 1.1158882 1.1524417 1.1524417 1.2206267 1.2206267 1.3046468 1.3046468 1.5713622 1.5713622 1.6957945 1.6957945 1.8365854 1.8365854 1.8910267 1.8910267 1.9829935 1.9829935 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42786 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249427 -5.7249427 -3.2486741 -3.2486741 -3.2392768 -3.2392768 -3.2138681 -3.2138681 -1.9850599 -1.9850599 -1.9850469 -1.9850469 -1.9823785 -1.9823785 -1.9799089 -1.9799089 -1.9789424 -1.9789424 -1.9788600 -1.9788600 -1.9769103 -1.9769103 -1.9754979 -1.9754979 -1.9744280 -1.9744280 -1.9730578 -1.9730578 -0.1802176 -0.1802176 -0.0257895 -0.0257895 0.1999001 0.1999001 0.3567810 0.3567810 0.4085985 0.4085985 0.4358072 0.4358072 0.5194874 0.5194874 0.5530214 0.5530214 0.5962661 0.5962661 0.6659514 0.6659514 0.6959537 0.6959537 0.8271839 0.8271839 0.9936552 0.9936552 1.1159774 1.1159774 1.1524840 1.1524840 1.2209121 1.2209121 1.3052513 1.3052513 1.5713406 1.5713406 1.6953209 1.6953209 1.8371031 1.8371031 1.8908511 1.8908511 1.9830671 1.9830671 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42731 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249429 -5.7249429 -3.2486709 -3.2486709 -3.2392771 -3.2392771 -3.2138683 -3.2138683 -1.9850616 -1.9850616 -1.9850462 -1.9850462 -1.9823776 -1.9823776 -1.9799116 -1.9799116 -1.9789415 -1.9789415 -1.9788592 -1.9788592 -1.9769105 -1.9769105 -1.9754990 -1.9754990 -1.9744281 -1.9744281 -1.9730579 -1.9730579 -0.1805324 -0.1805324 -0.0257965 -0.0257965 0.2001827 0.2001827 0.3565750 0.3565750 0.4088405 0.4088405 0.4358058 0.4358058 0.5194406 0.5194406 0.5529897 0.5529897 0.5963155 0.5963155 0.6659657 0.6659657 0.6960403 0.6960403 0.8273103 0.8273103 0.9933935 0.9933935 1.1160651 1.1160651 1.1525284 1.1525284 1.2212025 1.2212025 1.3058565 1.3058565 1.5713191 1.5713191 1.6948478 1.6948478 1.8376194 1.8376194 1.8906751 1.8906751 1.9831429 1.9831429 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42676 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249432 -5.7249432 -3.2486677 -3.2486677 -3.2392775 -3.2392775 -3.2138686 -3.2138686 -1.9850633 -1.9850633 -1.9850454 -1.9850454 -1.9823768 -1.9823768 -1.9799144 -1.9799144 -1.9789406 -1.9789406 -1.9788583 -1.9788583 -1.9769107 -1.9769107 -1.9755001 -1.9755001 -1.9744283 -1.9744283 -1.9730580 -1.9730580 -0.1808485 -0.1808485 -0.0258045 -0.0258045 0.2004676 0.2004676 0.3563685 0.3563685 0.4090823 0.4090823 0.4358054 0.4358054 0.5193932 0.5193932 0.5529577 0.5529577 0.5963657 0.5963657 0.6659799 0.6659799 0.6961278 0.6961278 0.8274372 0.8274372 0.9931311 0.9931311 1.1161514 1.1161514 1.1525752 1.1525752 1.2214978 1.2214978 1.3064622 1.3064622 1.5712979 1.5712979 1.6943751 1.6943751 1.8381342 1.8381342 1.8904987 1.8904987 1.9832207 1.9832207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42621 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249434 -5.7249434 -3.2486644 -3.2486644 -3.2392778 -3.2392778 -3.2138689 -3.2138689 -1.9850650 -1.9850650 -1.9850446 -1.9850446 -1.9823760 -1.9823760 -1.9799172 -1.9799172 -1.9789398 -1.9789398 -1.9788575 -1.9788575 -1.9769108 -1.9769108 -1.9755013 -1.9755013 -1.9744285 -1.9744285 -1.9730580 -1.9730580 -0.1811658 -0.1811658 -0.0258136 -0.0258136 0.2007547 0.2007547 0.3561614 0.3561614 0.4093240 0.4093240 0.4358060 0.4358060 0.5193452 0.5193452 0.5529254 0.5529254 0.5964166 0.5964166 0.6659941 0.6659941 0.6962160 0.6962160 0.8275646 0.8275646 0.9928681 0.9928681 1.1162360 1.1162360 1.1526243 1.1526243 1.2217980 1.2217980 1.3070686 1.3070686 1.5712770 1.5712770 1.6939029 1.6939029 1.8386475 1.8386475 1.8903222 1.8903222 1.9833007 1.9833007 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42566 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249437 -5.7249437 -3.2486612 -3.2486612 -3.2392782 -3.2392782 -3.2138692 -3.2138692 -1.9850668 -1.9850668 -1.9850437 -1.9850437 -1.9823752 -1.9823752 -1.9799200 -1.9799200 -1.9789389 -1.9789389 -1.9788566 -1.9788566 -1.9769110 -1.9769110 -1.9755024 -1.9755024 -1.9744287 -1.9744287 -1.9730581 -1.9730581 -0.1814842 -0.1814842 -0.0258237 -0.0258237 0.2010440 0.2010440 0.3559538 0.3559538 0.4095654 0.4095654 0.4358076 0.4358076 0.5192967 0.5192967 0.5528927 0.5528927 0.5964684 0.5964684 0.6660083 0.6660083 0.6963051 0.6963051 0.8276923 0.8276923 0.9926045 0.9926045 1.1163191 1.1163191 1.1526759 1.1526759 1.2221030 1.2221030 1.3076756 1.3076756 1.5712563 1.5712563 1.6934313 1.6934313 1.8391591 1.8391591 1.8901456 1.8901456 1.9833828 1.9833828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42511 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249440 -5.7249440 -3.2486579 -3.2486579 -3.2392786 -3.2392786 -3.2138695 -3.2138695 -1.9850686 -1.9850686 -1.9850428 -1.9850428 -1.9823744 -1.9823744 -1.9799228 -1.9799228 -1.9789380 -1.9789380 -1.9788557 -1.9788557 -1.9769112 -1.9769112 -1.9755036 -1.9755036 -1.9744289 -1.9744289 -1.9730582 -1.9730582 -0.1818039 -0.1818039 -0.0258349 -0.0258349 0.2013354 0.2013354 0.3557457 0.3557457 0.4098066 0.4098066 0.4358102 0.4358102 0.5192476 0.5192476 0.5528597 0.5528597 0.5965209 0.5965209 0.6660224 0.6660224 0.6963951 0.6963951 0.8278205 0.8278205 0.9923403 0.9923403 1.1164006 1.1164006 1.1527301 1.1527301 1.2224127 1.2224127 1.3082832 1.3082832 1.5712359 1.5712359 1.6929601 1.6929601 1.8396691 1.8396691 1.8899689 1.8899689 1.9834669 1.9834669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42456 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249442 -5.7249442 -3.2486545 -3.2486545 -3.2392789 -3.2392789 -3.2138698 -3.2138698 -1.9850704 -1.9850704 -1.9850419 -1.9850419 -1.9823735 -1.9823735 -1.9799256 -1.9799256 -1.9789371 -1.9789371 -1.9788549 -1.9788549 -1.9769114 -1.9769114 -1.9755047 -1.9755047 -1.9744291 -1.9744291 -1.9730583 -1.9730583 -0.1821247 -0.1821247 -0.0258471 -0.0258471 0.2016290 0.2016290 0.3555370 0.3555370 0.4100474 0.4100474 0.4358138 0.4358138 0.5191978 0.5191978 0.5528265 0.5528265 0.5965742 0.5965742 0.6660366 0.6660366 0.6964858 0.6964858 0.8279490 0.8279490 0.9920755 0.9920755 1.1164804 1.1164804 1.1527870 1.1527870 1.2227271 1.2227271 1.3088913 1.3088913 1.5712157 1.5712157 1.6924895 1.6924895 1.8401772 1.8401772 1.8897923 1.8897923 1.9835530 1.9835530 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42401 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249445 -5.7249445 -3.2486512 -3.2486512 -3.2392793 -3.2392793 -3.2138701 -3.2138701 -1.9850722 -1.9850722 -1.9850410 -1.9850410 -1.9823727 -1.9823727 -1.9799285 -1.9799285 -1.9789362 -1.9789362 -1.9788540 -1.9788540 -1.9769116 -1.9769116 -1.9755059 -1.9755059 -1.9744293 -1.9744293 -1.9730583 -1.9730583 -0.1824467 -0.1824467 -0.0258604 -0.0258604 0.2019248 0.2019248 0.3553278 0.3553278 0.4102879 0.4102879 0.4358186 0.4358186 0.5191475 0.5191475 0.5527929 0.5527929 0.5966282 0.5966282 0.6660507 0.6660507 0.6965775 0.6965775 0.8280780 0.8280780 0.9918102 0.9918102 1.1165585 1.1165585 1.1528466 1.1528466 1.2230462 1.2230462 1.3095001 1.3095001 1.5711959 1.5711959 1.6920193 1.6920193 1.8406834 1.8406834 1.8896159 1.8896159 1.9836412 1.9836412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42346 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249447 -5.7249447 -3.2486478 -3.2486478 -3.2392797 -3.2392797 -3.2138704 -3.2138704 -1.9850741 -1.9850741 -1.9850400 -1.9850400 -1.9823718 -1.9823718 -1.9799314 -1.9799314 -1.9789353 -1.9789353 -1.9788531 -1.9788531 -1.9769118 -1.9769118 -1.9755071 -1.9755071 -1.9744295 -1.9744295 -1.9730584 -1.9730584 -0.1827699 -0.1827699 -0.0258749 -0.0258749 0.2022228 0.2022228 0.3551181 0.3551181 0.4105281 0.4105281 0.4358244 0.4358244 0.5190966 0.5190966 0.5527590 0.5527590 0.5966831 0.5966831 0.6660647 0.6660647 0.6966700 0.6966700 0.8282073 0.8282073 0.9915443 0.9915443 1.1166349 1.1166349 1.1529090 1.1529090 1.2233698 1.2233698 1.3101094 1.3101094 1.5711763 1.5711763 1.6915497 1.6915497 1.8411876 1.8411876 1.8894398 1.8894398 1.9837314 1.9837314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42291 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249450 -5.7249450 -3.2486444 -3.2486444 -3.2392800 -3.2392800 -3.2138707 -3.2138707 -1.9850760 -1.9850760 -1.9850391 -1.9850391 -1.9823710 -1.9823710 -1.9799343 -1.9799343 -1.9789344 -1.9789344 -1.9788522 -1.9788522 -1.9769120 -1.9769120 -1.9755083 -1.9755083 -1.9744297 -1.9744297 -1.9730585 -1.9730585 -0.1830941 -0.1830941 -0.0258904 -0.0258904 0.2025229 0.2025229 0.3549079 0.3549079 0.4107678 0.4107678 0.4358315 0.4358315 0.5190452 0.5190452 0.5527248 0.5527248 0.5967386 0.5967386 0.6660788 0.6660788 0.6967633 0.6967633 0.8283369 0.8283369 0.9912779 0.9912779 1.1167096 1.1167096 1.1529744 1.1529744 1.2236978 1.2236978 1.3107193 1.3107193 1.5711570 1.5711570 1.6910806 1.6910806 1.8416897 1.8416897 1.8892641 1.8892641 1.9838236 1.9838236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42236 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249453 -5.7249453 -3.2486410 -3.2486410 -3.2392804 -3.2392804 -3.2138710 -3.2138710 -1.9850779 -1.9850779 -1.9850381 -1.9850381 -1.9823701 -1.9823701 -1.9799372 -1.9799372 -1.9789335 -1.9789335 -1.9788513 -1.9788513 -1.9769122 -1.9769122 -1.9755094 -1.9755094 -1.9744299 -1.9744299 -1.9730586 -1.9730586 -0.1834195 -0.1834195 -0.0259070 -0.0259070 0.2028251 0.2028251 0.3546972 0.3546972 0.4110071 0.4110071 0.4358397 0.4358397 0.5189931 0.5189931 0.5526903 0.5526903 0.5967950 0.5967950 0.6660928 0.6660928 0.6968575 0.6968575 0.8284669 0.8284669 0.9910109 0.9910109 1.1167825 1.1167825 1.1530427 1.1530427 1.2240304 1.2240304 1.3113297 1.3113297 1.5711381 1.5711381 1.6906120 1.6906120 1.8421896 1.8421896 1.8890890 1.8890890 1.9839178 1.9839178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.0 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 107.831207036972 Maximum CPU time: 99.4300000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42181 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249456 -5.7249456 -3.2486376 -3.2486376 -3.2392808 -3.2392808 -3.2138714 -3.2138714 -1.9850798 -1.9850798 -1.9850371 -1.9850371 -1.9823693 -1.9823693 -1.9799401 -1.9799401 -1.9789325 -1.9789325 -1.9788504 -1.9788504 -1.9769123 -1.9769123 -1.9755106 -1.9755106 -1.9744301 -1.9744301 -1.9730586 -1.9730586 -0.1837459 -0.1837459 -0.0259247 -0.0259247 0.2031296 0.2031296 0.3544859 0.3544859 0.4112460 0.4112460 0.4358491 0.4358491 0.5189404 0.5189404 0.5526555 0.5526555 0.5968521 0.5968521 0.6661068 0.6661068 0.6969526 0.6969526 0.8285973 0.8285973 0.9907435 0.9907435 1.1168535 1.1168535 1.1531141 1.1531141 1.2243673 1.2243673 1.3119407 1.3119407 1.5711194 1.5711194 1.6901439 1.6901439 1.8426871 1.8426871 1.8889144 1.8889144 1.9840139 1.9840139 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42126 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249458 -5.7249458 -3.2486341 -3.2486341 -3.2392811 -3.2392811 -3.2138717 -3.2138717 -1.9850817 -1.9850817 -1.9850362 -1.9850362 -1.9823684 -1.9823684 -1.9799431 -1.9799431 -1.9789316 -1.9789316 -1.9788495 -1.9788495 -1.9769125 -1.9769125 -1.9755118 -1.9755118 -1.9744303 -1.9744303 -1.9730587 -1.9730587 -0.1840734 -0.1840734 -0.0259436 -0.0259436 0.2034361 0.2034361 0.3542742 0.3542742 0.4114842 0.4114842 0.4358597 0.4358597 0.5188872 0.5188872 0.5526205 0.5526205 0.5969099 0.5969099 0.6661208 0.6661208 0.6970485 0.6970485 0.8287280 0.8287280 0.9904756 0.9904756 1.1169227 1.1169227 1.1531887 1.1531887 1.2247085 1.2247085 1.3125522 1.3125522 1.5711011 1.5711011 1.6896764 1.6896764 1.8431822 1.8431822 1.8887407 1.8887407 1.9841119 1.9841119 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42070 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249461 -5.7249461 -3.2486306 -3.2486306 -3.2392815 -3.2392815 -3.2138720 -3.2138720 -1.9850837 -1.9850837 -1.9850352 -1.9850352 -1.9823675 -1.9823675 -1.9799460 -1.9799460 -1.9789307 -1.9789307 -1.9788486 -1.9788486 -1.9769127 -1.9769127 -1.9755131 -1.9755131 -1.9744305 -1.9744305 -1.9730588 -1.9730588 -0.1844020 -0.1844020 -0.0259635 -0.0259635 0.2037448 0.2037448 0.3540620 0.3540620 0.4117219 0.4117219 0.4358717 0.4358717 0.5188334 0.5188334 0.5525852 0.5525852 0.5969686 0.5969686 0.6661347 0.6661347 0.6971454 0.6971454 0.8288589 0.8288589 0.9902072 0.9902072 1.1169901 1.1169901 1.1532665 1.1532665 1.2250540 1.2250540 1.3131643 1.3131643 1.5710831 1.5710831 1.6892094 1.6892094 1.8436747 1.8436747 1.8885679 1.8885679 1.9842118 1.9842118 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42015 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249464 -5.7249464 -3.2486271 -3.2486271 -3.2392819 -3.2392819 -3.2138723 -3.2138723 -1.9850856 -1.9850856 -1.9850342 -1.9850342 -1.9823666 -1.9823666 -1.9799490 -1.9799490 -1.9789297 -1.9789297 -1.9788476 -1.9788476 -1.9769129 -1.9769129 -1.9755143 -1.9755143 -1.9744307 -1.9744307 -1.9730589 -1.9730589 -0.1847317 -0.1847317 -0.0259846 -0.0259846 0.2040557 0.2040557 0.3538493 0.3538493 0.4119590 0.4119590 0.4358849 0.4358849 0.5187790 0.5187790 0.5525496 0.5525496 0.5970279 0.5970279 0.6661487 0.6661487 0.6972431 0.6972431 0.8289902 0.8289902 0.9899383 0.9899383 1.1170556 1.1170556 1.1533476 1.1533476 1.2254036 1.2254036 1.3137768 1.3137768 1.5710655 1.5710655 1.6887429 1.6887429 1.8441644 1.8441644 1.8883962 1.8883962 1.9843136 1.9843136 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41960 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249466 -5.7249466 -3.2486236 -3.2486236 -3.2392823 -3.2392823 -3.2138726 -3.2138726 -1.9850876 -1.9850876 -1.9850331 -1.9850331 -1.9823657 -1.9823657 -1.9799520 -1.9799520 -1.9789288 -1.9789288 -1.9788467 -1.9788467 -1.9769131 -1.9769131 -1.9755155 -1.9755155 -1.9744309 -1.9744309 -1.9730589 -1.9730589 -0.1850624 -0.1850624 -0.0260069 -0.0260069 0.2043686 0.2043686 0.3536361 0.3536361 0.4121954 0.4121954 0.4358996 0.4358996 0.5187241 0.5187241 0.5525138 0.5525138 0.5970880 0.5970880 0.6661626 0.6661626 0.6973416 0.6973416 0.8291218 0.8291218 0.9896690 0.9896690 1.1171192 1.1171192 1.1534320 1.1534320 1.2257574 1.2257574 1.3143899 1.3143899 1.5710483 1.5710483 1.6882770 1.6882770 1.8446513 1.8446513 1.8882257 1.8882257 1.9844173 1.9844173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41905 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249469 -5.7249469 -3.2486201 -3.2486201 -3.2392827 -3.2392827 -3.2138729 -3.2138729 -1.9850896 -1.9850896 -1.9850321 -1.9850321 -1.9823648 -1.9823648 -1.9799551 -1.9799551 -1.9789278 -1.9789278 -1.9788458 -1.9788458 -1.9769133 -1.9769133 -1.9755167 -1.9755167 -1.9744311 -1.9744311 -1.9730590 -1.9730590 -0.1853940 -0.1853940 -0.0260303 -0.0260303 0.2046837 0.2046837 0.3534224 0.3534224 0.4124312 0.4124312 0.4359155 0.4359155 0.5186686 0.5186686 0.5524778 0.5524778 0.5971488 0.5971488 0.6661764 0.6661764 0.6974411 0.6974411 0.8292537 0.8292537 0.9893992 0.9893992 1.1171809 1.1171809 1.1535199 1.1535199 1.2261153 1.2261153 1.3150034 1.3150034 1.5710314 1.5710314 1.6878117 1.6878117 1.8451352 1.8451352 1.8880567 1.8880567 1.9845228 1.9845228 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41850 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249472 -5.7249472 -3.2486165 -3.2486165 -3.2392831 -3.2392831 -3.2138733 -3.2138733 -1.9850916 -1.9850916 -1.9850311 -1.9850311 -1.9823639 -1.9823639 -1.9799581 -1.9799581 -1.9789268 -1.9789268 -1.9788448 -1.9788448 -1.9769135 -1.9769135 -1.9755180 -1.9755180 -1.9744313 -1.9744313 -1.9730591 -1.9730591 -0.1857267 -0.1857267 -0.0260548 -0.0260548 0.2050009 0.2050009 0.3532083 0.3532083 0.4126661 0.4126661 0.4359329 0.4359329 0.5186125 0.5186125 0.5524415 0.5524415 0.5972104 0.5972104 0.6661903 0.6661903 0.6975415 0.6975415 0.8293858 0.8293858 0.9891290 0.9891290 1.1172406 1.1172406 1.1536113 1.1536113 1.2264772 1.2264772 1.3156175 1.3156175 1.5710148 1.5710148 1.6873469 1.6873469 1.8456159 1.8456159 1.8878891 1.8878891 1.9846300 1.9846300 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41795 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249475 -5.7249475 -3.2486129 -3.2486129 -3.2392835 -3.2392835 -3.2138736 -3.2138736 -1.9850936 -1.9850936 -1.9850301 -1.9850301 -1.9823630 -1.9823630 -1.9799612 -1.9799612 -1.9789259 -1.9789259 -1.9788439 -1.9788439 -1.9769137 -1.9769137 -1.9755192 -1.9755192 -1.9744315 -1.9744315 -1.9730592 -1.9730592 -0.1860604 -0.1860604 -0.0260805 -0.0260805 0.2053202 0.2053202 0.3529937 0.3529937 0.4129003 0.4129003 0.4359518 0.4359518 0.5185558 0.5185558 0.5524050 0.5524050 0.5972726 0.5972726 0.6662041 0.6662041 0.6976427 0.6976427 0.8295182 0.8295182 0.9888584 0.9888584 1.1172985 1.1172985 1.1537062 1.1537062 1.2268431 1.2268431 1.3162321 1.3162321 1.5709987 1.5709987 1.6868826 1.6868826 1.8460933 1.8460933 1.8877234 1.8877234 1.9847391 1.9847391 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41740 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249478 -5.7249478 -3.2486093 -3.2486093 -3.2392838 -3.2392838 -3.2138739 -3.2138739 -1.9850956 -1.9850956 -1.9850290 -1.9850290 -1.9823621 -1.9823621 -1.9799643 -1.9799643 -1.9789249 -1.9789249 -1.9788429 -1.9788429 -1.9769139 -1.9769139 -1.9755205 -1.9755205 -1.9744317 -1.9744317 -1.9730593 -1.9730593 -0.1863951 -0.1863951 -0.0261073 -0.0261073 0.2056416 0.2056416 0.3527786 0.3527786 0.4131336 0.4131336 0.4359722 0.4359722 0.5184986 0.5184986 0.5523683 0.5523683 0.5973356 0.5973356 0.6662179 0.6662179 0.6977449 0.6977449 0.8296508 0.8296508 0.9885874 0.9885874 1.1173543 1.1173543 1.1538047 1.1538047 1.2272129 1.2272129 1.3168471 1.3168471 1.5709829 1.5709829 1.6864190 1.6864190 1.8465671 1.8465671 1.8875595 1.8875595 1.9848499 1.9848499 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41685 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249481 -5.7249481 -3.2486056 -3.2486056 -3.2392842 -3.2392842 -3.2138742 -3.2138742 -1.9850977 -1.9850977 -1.9850280 -1.9850280 -1.9823612 -1.9823612 -1.9799674 -1.9799674 -1.9789239 -1.9789239 -1.9788419 -1.9788419 -1.9769141 -1.9769141 -1.9755217 -1.9755217 -1.9744319 -1.9744319 -1.9730593 -1.9730593 -0.1867307 -0.1867307 -0.0261353 -0.0261353 0.2059651 0.2059651 0.3525631 0.3525631 0.4133661 0.4133661 0.4359940 0.4359940 0.5184408 0.5184408 0.5523313 0.5523313 0.5973993 0.5973993 0.6662316 0.6662316 0.6978479 0.6978479 0.8297836 0.8297836 0.9883161 0.9883161 1.1174082 1.1174082 1.1539069 1.1539069 1.2275865 1.2275865 1.3174626 1.3174626 1.5709676 1.5709676 1.6859558 1.6859558 1.8470372 1.8470372 1.8873978 1.8873978 1.9849624 1.9849624 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41630 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249483 -5.7249483 -3.2486020 -3.2486020 -3.2392846 -3.2392846 -3.2138746 -3.2138746 -1.9850997 -1.9850997 -1.9850269 -1.9850269 -1.9823603 -1.9823603 -1.9799705 -1.9799705 -1.9789229 -1.9789229 -1.9788410 -1.9788410 -1.9769142 -1.9769142 -1.9755230 -1.9755230 -1.9744321 -1.9744321 -1.9730594 -1.9730594 -0.1870673 -0.1870673 -0.0261645 -0.0261645 0.2062906 0.2062906 0.3523471 0.3523471 0.4135975 0.4135975 0.4360175 0.4360175 0.5183825 0.5183825 0.5522942 0.5522942 0.5974638 0.5974638 0.6662454 0.6662454 0.6979519 0.6979519 0.8299167 0.8299167 0.9880443 0.9880443 1.1174602 1.1174602 1.1540129 1.1540129 1.2279640 1.2279640 1.3180785 1.3180785 1.5709527 1.5709527 1.6854933 1.6854933 1.8475034 1.8475034 1.8872385 1.8872385 1.9850765 1.9850765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41575 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249486 -5.7249486 -3.2485983 -3.2485983 -3.2392850 -3.2392850 -3.2138749 -3.2138749 -1.9851018 -1.9851018 -1.9850258 -1.9850258 -1.9823594 -1.9823594 -1.9799736 -1.9799736 -1.9789219 -1.9789219 -1.9788400 -1.9788400 -1.9769144 -1.9769144 -1.9755243 -1.9755243 -1.9744323 -1.9744323 -1.9730595 -1.9730595 -0.1874048 -0.1874048 -0.0261949 -0.0261949 0.2066183 0.2066183 0.3521307 0.3521307 0.4138280 0.4138280 0.4360426 0.4360426 0.5183236 0.5183236 0.5522568 0.5522568 0.5975289 0.5975289 0.6662591 0.6662591 0.6980568 0.6980568 0.8300500 0.8300500 0.9877722 0.9877722 1.1175102 1.1175102 1.1541226 1.1541226 1.2283452 1.2283452 1.3186949 1.3186949 1.5709382 1.5709382 1.6850314 1.6850314 1.8479655 1.8479655 1.8870817 1.8870817 1.9851924 1.9851924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41520 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249489 -5.7249489 -3.2485946 -3.2485946 -3.2392854 -3.2392854 -3.2138752 -3.2138752 -1.9851039 -1.9851039 -1.9850248 -1.9850248 -1.9823584 -1.9823584 -1.9799768 -1.9799768 -1.9789209 -1.9789209 -1.9788390 -1.9788390 -1.9769146 -1.9769146 -1.9755256 -1.9755256 -1.9744325 -1.9744325 -1.9730596 -1.9730596 -0.1877432 -0.1877432 -0.0262264 -0.0262264 0.2069480 0.2069480 0.3519139 0.3519139 0.4140575 0.4140575 0.4360693 0.4360693 0.5182642 0.5182642 0.5522193 0.5522193 0.5975947 0.5975947 0.6662727 0.6662727 0.6981626 0.6981626 0.8301835 0.8301835 0.9874997 0.9874997 1.1175582 1.1175582 1.1542361 1.1542361 1.2287301 1.2287301 1.3193117 1.3193117 1.5709241 1.5709241 1.6845700 1.6845700 1.8484233 1.8484233 1.8869277 1.8869277 1.9853098 1.9853098 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41465 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249492 -5.7249492 -3.2485909 -3.2485909 -3.2392858 -3.2392858 -3.2138756 -3.2138756 -1.9851060 -1.9851060 -1.9850237 -1.9850237 -1.9823575 -1.9823575 -1.9799800 -1.9799800 -1.9789199 -1.9789199 -1.9788380 -1.9788380 -1.9769148 -1.9769148 -1.9755269 -1.9755269 -1.9744327 -1.9744327 -1.9730596 -1.9730596 -0.1880825 -0.1880825 -0.0262591 -0.0262591 0.2072797 0.2072797 0.3516966 0.3516966 0.4142858 0.4142858 0.4360977 0.4360977 0.5182042 0.5182042 0.5521816 0.5521816 0.5976612 0.5976612 0.6662864 0.6662864 0.6982693 0.6982693 0.8303171 0.8303171 0.9872269 0.9872269 1.1176043 1.1176043 1.1543534 1.1543534 1.2291186 1.2291186 1.3199290 1.3199290 1.5709104 1.5709104 1.6841092 1.6841092 1.8488765 1.8488765 1.8867768 1.8867768 1.9854289 1.9854289 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41410 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249495 -5.7249495 -3.2485871 -3.2485871 -3.2392863 -3.2392863 -3.2138759 -3.2138759 -1.9851081 -1.9851081 -1.9850226 -1.9850226 -1.9823565 -1.9823565 -1.9799832 -1.9799832 -1.9789189 -1.9789189 -1.9788370 -1.9788370 -1.9769150 -1.9769150 -1.9755282 -1.9755282 -1.9744329 -1.9744329 -1.9730597 -1.9730597 -0.1884228 -0.1884228 -0.0262930 -0.0262930 0.2076135 0.2076135 0.3514790 0.3514790 0.4145130 0.4145130 0.4361278 0.4361278 0.5181437 0.5181437 0.5521437 0.5521437 0.5977284 0.5977284 0.6663000 0.6663000 0.6983770 0.6983770 0.8304510 0.8304510 0.9869538 0.9869538 1.1176484 1.1176484 1.1544747 1.1544747 1.2295107 1.2295107 1.3205467 1.3205467 1.5708973 1.5708973 1.6836490 1.6836490 1.8493249 1.8493249 1.8866291 1.8866291 1.9855495 1.9855495 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41355 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249498 -5.7249498 -3.2485834 -3.2485834 -3.2392867 -3.2392867 -3.2138762 -3.2138762 -1.9851102 -1.9851102 -1.9850215 -1.9850215 -1.9823556 -1.9823556 -1.9799864 -1.9799864 -1.9789179 -1.9789179 -1.9788360 -1.9788360 -1.9769152 -1.9769152 -1.9755295 -1.9755295 -1.9744331 -1.9744331 -1.9730598 -1.9730598 -0.1887639 -0.1887639 -0.0263281 -0.0263281 0.2079494 0.2079494 0.3512609 0.3512609 0.4147390 0.4147390 0.4361597 0.4361597 0.5180827 0.5180827 0.5521057 0.5521057 0.5977963 0.5977963 0.6663136 0.6663136 0.6984855 0.6984855 0.8305849 0.8305849 0.9866804 0.9866804 1.1176906 1.1176906 1.1545998 1.1545998 1.2299063 1.2299063 1.3211648 1.3211648 1.5708845 1.5708845 1.6831894 1.6831894 1.8497682 1.8497682 1.8864850 1.8864850 1.9856716 1.9856716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41300 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249501 -5.7249501 -3.2485796 -3.2485796 -3.2392871 -3.2392871 -3.2138766 -3.2138766 -1.9851123 -1.9851123 -1.9850204 -1.9850204 -1.9823546 -1.9823546 -1.9799896 -1.9799896 -1.9789168 -1.9789168 -1.9788350 -1.9788350 -1.9769154 -1.9769154 -1.9755308 -1.9755308 -1.9744333 -1.9744333 -1.9730599 -1.9730599 -0.1891058 -0.1891058 -0.0263645 -0.0263645 0.2082872 0.2082872 0.3510424 0.3510424 0.4149637 0.4149637 0.4361934 0.4361934 0.5180212 0.5180212 0.5520675 0.5520675 0.5978648 0.5978648 0.6663272 0.6663272 0.6985950 0.6985950 0.8307191 0.8307191 0.9864066 0.9864066 1.1177309 1.1177309 1.1547290 1.1547290 1.2303054 1.2303054 1.3217833 1.3217833 1.5708723 1.5708723 1.6827304 1.6827304 1.8502061 1.8502061 1.8863448 1.8863448 1.9857952 1.9857952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41244 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249504 -5.7249504 -3.2485758 -3.2485758 -3.2392875 -3.2392875 -3.2138769 -3.2138769 -1.9851145 -1.9851145 -1.9850193 -1.9850193 -1.9823537 -1.9823537 -1.9799929 -1.9799929 -1.9789158 -1.9789158 -1.9788340 -1.9788340 -1.9769156 -1.9769156 -1.9755321 -1.9755321 -1.9744335 -1.9744335 -1.9730599 -1.9730599 -0.1894487 -0.1894487 -0.0264020 -0.0264020 0.2086271 0.2086271 0.3508235 0.3508235 0.4151871 0.4151871 0.4362289 0.4362289 0.5179591 0.5179591 0.5520291 0.5520291 0.5979341 0.5979341 0.6663408 0.6663408 0.6987055 0.6987055 0.8308533 0.8308533 0.9861326 0.9861326 1.1177692 1.1177692 1.1548621 1.1548621 1.2307079 1.2307079 1.3224022 1.3224022 1.5708605 1.5708605 1.6822720 1.6822720 1.8506385 1.8506385 1.8862087 1.8862087 1.9859203 1.9859203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41189 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249507 -5.7249507 -3.2485719 -3.2485719 -3.2392879 -3.2392879 -3.2138773 -3.2138773 -1.9851166 -1.9851166 -1.9850181 -1.9850181 -1.9823527 -1.9823527 -1.9799962 -1.9799962 -1.9789148 -1.9789148 -1.9788330 -1.9788330 -1.9769158 -1.9769158 -1.9755334 -1.9755334 -1.9744337 -1.9744337 -1.9730600 -1.9730600 -0.1897923 -0.1897923 -0.0264407 -0.0264407 0.2089690 0.2089690 0.3506042 0.3506042 0.4154091 0.4154091 0.4362664 0.4362664 0.5178965 0.5178965 0.5519906 0.5519906 0.5980039 0.5980039 0.6663543 0.6663543 0.6988169 0.6988169 0.8309877 0.8309877 0.9858583 0.9858583 1.1178056 1.1178056 1.1549993 1.1549993 1.2311139 1.2311139 1.3230215 1.3230215 1.5708492 1.5708492 1.6818142 1.6818142 1.8510649 1.8510649 1.8860771 1.8860771 1.9860469 1.9860469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41134 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249510 -5.7249510 -3.2485681 -3.2485681 -3.2392883 -3.2392883 -3.2138776 -3.2138776 -1.9851188 -1.9851188 -1.9850170 -1.9850170 -1.9823517 -1.9823517 -1.9799995 -1.9799995 -1.9789137 -1.9789137 -1.9788319 -1.9788319 -1.9769160 -1.9769160 -1.9755347 -1.9755347 -1.9744339 -1.9744339 -1.9730601 -1.9730601 -0.1901368 -0.1901368 -0.0264806 -0.0264806 0.2093129 0.2093129 0.3503846 0.3503846 0.4156297 0.4156297 0.4363058 0.4363058 0.5178334 0.5178334 0.5519520 0.5519520 0.5980745 0.5980745 0.6663679 0.6663679 0.6989292 0.6989292 0.8311222 0.8311222 0.9855837 0.9855837 1.1178402 1.1178402 1.1551405 1.1551405 1.2315231 1.2315231 1.3236412 1.3236412 1.5708384 1.5708384 1.6813570 1.6813570 1.8514852 1.8514852 1.8859502 1.8859502 1.9861748 1.9861748 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41079 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249513 -5.7249513 -3.2485642 -3.2485642 -3.2392887 -3.2392887 -3.2138780 -3.2138780 -1.9851210 -1.9851210 -1.9850159 -1.9850159 -1.9823508 -1.9823508 -1.9800028 -1.9800028 -1.9789126 -1.9789126 -1.9788309 -1.9788309 -1.9769162 -1.9769162 -1.9755361 -1.9755361 -1.9744341 -1.9744341 -1.9730602 -1.9730602 -0.1904821 -0.1904821 -0.0265217 -0.0265217 0.2096587 0.2096587 0.3501645 0.3501645 0.4158489 0.4158489 0.4363472 0.4363472 0.5177698 0.5177698 0.5519133 0.5519133 0.5981456 0.5981456 0.6663814 0.6663814 0.6990425 0.6990425 0.8312569 0.8312569 0.9853089 0.9853089 1.1178728 1.1178728 1.1552857 1.1552857 1.2319356 1.2319356 1.3242612 1.3242612 1.5708281 1.5708281 1.6809004 1.6809004 1.8518988 1.8518988 1.8858285 1.8858285 1.9863040 1.9863040 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41024 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249516 -5.7249516 -3.2485603 -3.2485603 -3.2392892 -3.2392892 -3.2138783 -3.2138783 -1.9851232 -1.9851232 -1.9850147 -1.9850147 -1.9823498 -1.9823498 -1.9800061 -1.9800061 -1.9789116 -1.9789116 -1.9788299 -1.9788299 -1.9769164 -1.9769164 -1.9755374 -1.9755374 -1.9744343 -1.9744343 -1.9730603 -1.9730603 -0.1908282 -0.1908282 -0.0265640 -0.0265640 0.2100066 0.2100066 0.3499441 0.3499441 0.4160664 0.4160664 0.4363906 0.4363906 0.5177057 0.5177057 0.5518744 0.5518744 0.5982175 0.5982175 0.6663948 0.6663948 0.6991568 0.6991568 0.8313915 0.8313915 0.9850338 0.9850338 1.1179037 1.1179037 1.1554351 1.1554351 1.2323514 1.2323514 1.3248817 1.3248817 1.5708184 1.5708184 1.6804444 1.6804444 1.8523056 1.8523056 1.8857122 1.8857122 1.9864346 1.9864346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40969 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249519 -5.7249519 -3.2485564 -3.2485564 -3.2392896 -3.2392896 -3.2138787 -3.2138787 -1.9851254 -1.9851254 -1.9850136 -1.9850136 -1.9823488 -1.9823488 -1.9800094 -1.9800094 -1.9789105 -1.9789105 -1.9788288 -1.9788288 -1.9769166 -1.9769166 -1.9755388 -1.9755388 -1.9744345 -1.9744345 -1.9730603 -1.9730603 -0.1911751 -0.1911751 -0.0266076 -0.0266076 0.2103564 0.2103564 0.3497234 0.3497234 0.4162824 0.4162824 0.4364360 0.4364360 0.5176411 0.5176411 0.5518355 0.5518355 0.5982899 0.5982899 0.6664083 0.6664083 0.6992720 0.6992720 0.8315263 0.8315263 0.9847584 0.9847584 1.1179327 1.1179327 1.1555886 1.1555886 1.2327704 1.2327704 1.3255024 1.3255024 1.5708092 1.5708092 1.6799891 1.6799891 1.8527052 1.8527052 1.8856018 1.8856018 1.9865665 1.9865665 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40914 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249522 -5.7249522 -3.2485524 -3.2485524 -3.2392900 -3.2392900 -3.2138790 -3.2138790 -1.9851276 -1.9851276 -1.9850124 -1.9850124 -1.9823478 -1.9823478 -1.9800128 -1.9800128 -1.9789094 -1.9789094 -1.9788278 -1.9788278 -1.9769168 -1.9769168 -1.9755401 -1.9755401 -1.9744347 -1.9744347 -1.9730604 -1.9730604 -0.1915228 -0.1915228 -0.0266524 -0.0266524 0.2107082 0.2107082 0.3495023 0.3495023 0.4164967 0.4164967 0.4364836 0.4364836 0.5175761 0.5175761 0.5517964 0.5517964 0.5983630 0.5983630 0.6664217 0.6664217 0.6993882 0.6993882 0.8316611 0.8316611 0.9844829 0.9844829 1.1179599 1.1179599 1.1557461 1.1557461 1.2331924 1.2331924 1.3261236 1.3261236 1.5708005 1.5708005 1.6795344 1.6795344 1.8530971 1.8530971 1.8854975 1.8854975 1.9866996 1.9866996 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40859 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249525 -5.7249525 -3.2485485 -3.2485485 -3.2392905 -3.2392905 -3.2138794 -3.2138794 -1.9851298 -1.9851298 -1.9850112 -1.9850112 -1.9823468 -1.9823468 -1.9800162 -1.9800162 -1.9789084 -1.9789084 -1.9788267 -1.9788267 -1.9769170 -1.9769170 -1.9755415 -1.9755415 -1.9744349 -1.9744349 -1.9730605 -1.9730605 -0.1918712 -0.1918712 -0.0266984 -0.0266984 0.2110619 0.2110619 0.3492809 0.3492809 0.4167093 0.4167093 0.4365334 0.4365334 0.5175105 0.5175105 0.5517573 0.5517573 0.5984367 0.5984367 0.6664352 0.6664352 0.6995053 0.6995053 0.8317960 0.8317960 0.9842071 0.9842071 1.1179854 1.1179854 1.1559078 1.1559078 1.2336176 1.2336176 1.3267450 1.3267450 1.5707923 1.5707923 1.6790803 1.6790803 1.8534811 1.8534811 1.8853999 1.8853999 1.9868340 1.9868340 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40804 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249528 -5.7249528 -3.2485445 -3.2485445 -3.2392909 -3.2392909 -3.2138797 -3.2138797 -1.9851321 -1.9851321 -1.9850101 -1.9850101 -1.9823458 -1.9823458 -1.9800196 -1.9800196 -1.9789073 -1.9789073 -1.9788256 -1.9788256 -1.9769172 -1.9769172 -1.9755428 -1.9755428 -1.9744351 -1.9744351 -1.9730606 -1.9730606 -0.1922204 -0.1922204 -0.0267456 -0.0267456 0.2114176 0.2114176 0.3490591 0.3490591 0.4169201 0.4169201 0.4365853 0.4365853 0.5174445 0.5174445 0.5517180 0.5517180 0.5985110 0.5985110 0.6664486 0.6664486 0.6996235 0.6996235 0.8319309 0.8319309 0.9839311 0.9839311 1.1180091 1.1180091 1.1560737 1.1560737 1.2340458 1.2340458 1.3273668 1.3273668 1.5707847 1.5707847 1.6786268 1.6786268 1.8538567 1.8538567 1.8853093 1.8853093 1.9869695 1.9869695 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40749 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249531 -5.7249531 -3.2485405 -3.2485405 -3.2392913 -3.2392913 -3.2138801 -3.2138801 -1.9851343 -1.9851343 -1.9850089 -1.9850089 -1.9823448 -1.9823448 -1.9800230 -1.9800230 -1.9789062 -1.9789062 -1.9788245 -1.9788245 -1.9769174 -1.9769174 -1.9755442 -1.9755442 -1.9744353 -1.9744353 -1.9730607 -1.9730607 -0.1925703 -0.1925703 -0.0267940 -0.0267940 0.2117752 0.2117752 0.3488371 0.3488371 0.4171290 0.4171290 0.4366395 0.4366395 0.5173781 0.5173781 0.5516787 0.5516787 0.5985859 0.5985859 0.6664620 0.6664620 0.6997426 0.6997426 0.8320659 0.8320659 0.9836549 0.9836549 1.1180312 1.1180312 1.1562436 1.1562436 1.2344770 1.2344770 1.3279890 1.3279890 1.5707777 1.5707777 1.6781740 1.6781740 1.8542235 1.8542235 1.8852261 1.8852261 1.9871061 1.9871061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40694 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249535 -5.7249535 -3.2485365 -3.2485365 -3.2392918 -3.2392918 -3.2138805 -3.2138805 -1.9851366 -1.9851366 -1.9850077 -1.9850077 -1.9823438 -1.9823438 -1.9800265 -1.9800265 -1.9789051 -1.9789051 -1.9788235 -1.9788235 -1.9769176 -1.9769176 -1.9755456 -1.9755456 -1.9744355 -1.9744355 -1.9730607 -1.9730607 -0.1929210 -0.1929210 -0.0268437 -0.0268437 0.2121347 0.2121347 0.3486147 0.3486147 0.4173361 0.4173361 0.4366960 0.4366960 0.5173112 0.5173112 0.5516394 0.5516394 0.5986614 0.5986614 0.6664753 0.6664753 0.6998627 0.6998627 0.8322008 0.8322008 0.9833785 0.9833785 1.1180515 1.1180515 1.1564177 1.1564177 1.2349112 1.2349112 1.3286114 1.3286114 1.5707713 1.5707713 1.6777218 1.6777218 1.8545811 1.8545811 1.8851507 1.8851507 1.9872438 1.9872438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3895.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40639 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249538 -5.7249538 -3.2485324 -3.2485324 -3.2392922 -3.2392922 -3.2138808 -3.2138808 -1.9851389 -1.9851389 -1.9850065 -1.9850065 -1.9823427 -1.9823427 -1.9800299 -1.9800299 -1.9789040 -1.9789040 -1.9788224 -1.9788224 -1.9769178 -1.9769178 -1.9755470 -1.9755470 -1.9744357 -1.9744357 -1.9730608 -1.9730608 -0.1932723 -0.1932723 -0.0268946 -0.0268946 0.2124960 0.2124960 0.3483920 0.3483920 0.4175412 0.4175412 0.4367548 0.4367548 0.5172439 0.5172439 0.5515999 0.5515999 0.5987374 0.5987374 0.6664887 0.6664887 0.6999838 0.6999838 0.8323358 0.8323358 0.9831019 0.9831019 1.1180703 1.1180703 1.1565960 1.1565960 1.2353483 1.2353483 1.3292341 1.3292341 1.5707654 1.5707654 1.6772703 1.6772703 1.8549291 1.8549291 1.8850836 1.8850836 1.9873826 1.9873826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40584 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249541 -5.7249541 -3.2485284 -3.2485284 -3.2392926 -3.2392926 -3.2138812 -3.2138812 -1.9851412 -1.9851412 -1.9850053 -1.9850053 -1.9823417 -1.9823417 -1.9800334 -1.9800334 -1.9789029 -1.9789029 -1.9788213 -1.9788213 -1.9769180 -1.9769180 -1.9755484 -1.9755484 -1.9744360 -1.9744360 -1.9730609 -1.9730609 -0.1936244 -0.1936244 -0.0269467 -0.0269467 0.2128593 0.2128593 0.3481691 0.3481691 0.4177443 0.4177443 0.4368160 0.4368160 0.5171761 0.5171761 0.5515605 0.5515605 0.5988141 0.5988141 0.6665020 0.6665020 0.7001059 0.7001059 0.8324707 0.8324707 0.9828252 0.9828252 1.1180875 1.1180875 1.1567783 1.1567783 1.2357883 1.2357883 1.3298572 1.3298572 1.5707602 1.5707602 1.6768194 1.6768194 1.8552671 1.8552671 1.8850253 1.8850253 1.9875224 1.9875224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40529 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249544 -5.7249544 -3.2485243 -3.2485243 -3.2392931 -3.2392931 -3.2138815 -3.2138815 -1.9851435 -1.9851435 -1.9850041 -1.9850041 -1.9823407 -1.9823407 -1.9800369 -1.9800369 -1.9789018 -1.9789018 -1.9788202 -1.9788202 -1.9769182 -1.9769182 -1.9755498 -1.9755498 -1.9744362 -1.9744362 -1.9730610 -1.9730610 -0.1939772 -0.1939772 -0.0270000 -0.0270000 0.2132245 0.2132245 0.3479458 0.3479458 0.4179453 0.4179453 0.4368796 0.4368796 0.5171079 0.5171079 0.5515210 0.5515210 0.5988913 0.5988913 0.6665154 0.6665154 0.7002290 0.7002290 0.8326056 0.8326056 0.9825483 0.9825483 1.1181031 1.1181031 1.1569648 1.1569648 1.2362310 1.2362310 1.3304805 1.3304805 1.5707555 1.5707555 1.6763692 1.6763692 1.8555946 1.8555946 1.8849762 1.8849762 1.9876631 1.9876631 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40474 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249547 -5.7249547 -3.2485202 -3.2485202 -3.2392935 -3.2392935 -3.2138819 -3.2138819 -1.9851458 -1.9851458 -1.9850029 -1.9850029 -1.9823396 -1.9823396 -1.9800404 -1.9800404 -1.9789006 -1.9789006 -1.9788191 -1.9788191 -1.9769184 -1.9769184 -1.9755512 -1.9755512 -1.9744364 -1.9744364 -1.9730611 -1.9730611 -0.1943306 -0.1943306 -0.0270546 -0.0270546 0.2135915 0.2135915 0.3477223 0.3477223 0.4181442 0.4181442 0.4369456 0.4369456 0.5170393 0.5170393 0.5514814 0.5514814 0.5989691 0.5989691 0.6665287 0.6665287 0.7003531 0.7003531 0.8327405 0.8327405 0.9822712 0.9822712 1.1181173 1.1181173 1.1571555 1.1571555 1.2366766 1.2366766 1.3311042 1.3311042 1.5707515 1.5707515 1.6759197 1.6759197 1.8559111 1.8559111 1.8849366 1.8849366 1.9878048 1.9878048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40419 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249551 -5.7249551 -3.2485160 -3.2485160 -3.2392940 -3.2392940 -3.2138823 -3.2138823 -1.9851482 -1.9851482 -1.9850016 -1.9850016 -1.9823386 -1.9823386 -1.9800439 -1.9800439 -1.9788995 -1.9788995 -1.9788180 -1.9788180 -1.9769186 -1.9769186 -1.9755526 -1.9755526 -1.9744366 -1.9744366 -1.9730611 -1.9730611 -0.1946847 -0.1946847 -0.0271104 -0.0271104 0.2139603 0.2139603 0.3474986 0.3474986 0.4183409 0.4183409 0.4370141 0.4370141 0.5169703 0.5169703 0.5514418 0.5514418 0.5990475 0.5990475 0.6665420 0.6665420 0.7004783 0.7004783 0.8328754 0.8328754 0.9819940 0.9819940 1.1181300 1.1181300 1.1573502 1.1573502 1.2371249 1.2371249 1.3317280 1.3317280 1.5707481 1.5707481 1.6754708 1.6754708 1.8562164 1.8562164 1.8849072 1.8849072 1.9879474 1.9879474 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40363 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249554 -5.7249554 -3.2485119 -3.2485119 -3.2392944 -3.2392944 -3.2138827 -3.2138827 -1.9851505 -1.9851505 -1.9850004 -1.9850004 -1.9823375 -1.9823375 -1.9800475 -1.9800475 -1.9788984 -1.9788984 -1.9788168 -1.9788168 -1.9769188 -1.9769188 -1.9755540 -1.9755540 -1.9744368 -1.9744368 -1.9730612 -1.9730612 -0.1950395 -0.1950395 -0.0271675 -0.0271675 0.2143310 0.2143310 0.3472746 0.3472746 0.4185354 0.4185354 0.4370852 0.4370852 0.5169009 0.5169009 0.5514023 0.5514023 0.5991264 0.5991264 0.6665553 0.6665553 0.7006044 0.7006044 0.8330101 0.8330101 0.9817167 0.9817167 1.1181413 1.1181413 1.1575491 1.1575491 1.2375759 1.2375759 1.3323522 1.3323522 1.5707454 1.5707454 1.6750225 1.6750225 1.8565098 1.8565098 1.8848883 1.8848883 1.9880908 1.9880908 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40308 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249557 -5.7249557 -3.2485077 -3.2485077 -3.2392949 -3.2392949 -3.2138830 -3.2138830 -1.9851529 -1.9851529 -1.9849992 -1.9849992 -1.9823365 -1.9823365 -1.9800510 -1.9800510 -1.9788972 -1.9788972 -1.9788157 -1.9788157 -1.9769190 -1.9769190 -1.9755554 -1.9755554 -1.9744370 -1.9744370 -1.9730613 -1.9730613 -0.1953949 -0.1953949 -0.0272257 -0.0272257 0.2147035 0.2147035 0.3470503 0.3470503 0.4187276 0.4187276 0.4371588 0.4371588 0.5168312 0.5168312 0.5513627 0.5513627 0.5992058 0.5992058 0.6665686 0.6665686 0.7007316 0.7007316 0.8331448 0.8331448 0.9814392 0.9814392 1.1181512 1.1181512 1.1577520 1.1577520 1.2380295 1.2380295 1.3329766 1.3329766 1.5707433 1.5707433 1.6745749 1.6745749 1.8567910 1.8567910 1.8848803 1.8848803 1.9882350 1.9882350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40253 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249560 -5.7249560 -3.2485035 -3.2485035 -3.2392953 -3.2392953 -3.2138834 -3.2138834 -1.9851552 -1.9851552 -1.9849979 -1.9849979 -1.9823354 -1.9823354 -1.9800546 -1.9800546 -1.9788961 -1.9788961 -1.9788146 -1.9788146 -1.9769192 -1.9769192 -1.9755569 -1.9755569 -1.9744372 -1.9744372 -1.9730614 -1.9730614 -0.1957509 -0.1957509 -0.0272852 -0.0272852 0.2150778 0.2150778 0.3468259 0.3468259 0.4189174 0.4189174 0.4372350 0.4372350 0.5167610 0.5167610 0.5513231 0.5513231 0.5992858 0.5992858 0.6665819 0.6665819 0.7008598 0.7008598 0.8332794 0.8332794 0.9811616 0.9811616 1.1181598 1.1181598 1.1579590 1.1579590 1.2384858 1.2384858 1.3336013 1.3336013 1.5707418 1.5707418 1.6741281 1.6741281 1.8570597 1.8570597 1.8848837 1.8848837 1.9883800 1.9883800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40198 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249564 -5.7249564 -3.2484993 -3.2484993 -3.2392958 -3.2392958 -3.2138838 -3.2138838 -1.9851576 -1.9851576 -1.9849967 -1.9849967 -1.9823344 -1.9823344 -1.9800582 -1.9800582 -1.9788949 -1.9788949 -1.9788134 -1.9788134 -1.9769194 -1.9769194 -1.9755583 -1.9755583 -1.9744374 -1.9744374 -1.9730615 -1.9730615 -0.1961076 -0.1961076 -0.0273460 -0.0273460 0.2154539 0.2154539 0.3466012 0.3466012 0.4191049 0.4191049 0.4373139 0.4373139 0.5166905 0.5166905 0.5512835 0.5512835 0.5993663 0.5993663 0.6665952 0.6665952 0.7009890 0.7009890 0.8334140 0.8334140 0.9808840 0.9808840 1.1181672 1.1181672 1.1581701 1.1581701 1.2389447 1.2389447 1.3342262 1.3342262 1.5707411 1.5707411 1.6736818 1.6736818 1.8573153 1.8573153 1.8848989 1.8848989 1.9885257 1.9885257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40143 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249567 -5.7249567 -3.2484951 -3.2484951 -3.2392963 -3.2392963 -3.2138842 -3.2138842 -1.9851600 -1.9851600 -1.9849954 -1.9849954 -1.9823333 -1.9823333 -1.9800618 -1.9800618 -1.9788938 -1.9788938 -1.9788123 -1.9788123 -1.9769196 -1.9769196 -1.9755598 -1.9755598 -1.9744376 -1.9744376 -1.9730615 -1.9730615 -0.1964648 -0.1964648 -0.0274079 -0.0274079 0.2158318 0.2158318 0.3463764 0.3463764 0.4192899 0.4192899 0.4373954 0.4373954 0.5166197 0.5166197 0.5512439 0.5512439 0.5994473 0.5994473 0.6666085 0.6666085 0.7011193 0.7011193 0.8335484 0.8335484 0.9806062 0.9806062 1.1181733 1.1181733 1.1583852 1.1583852 1.2394061 1.2394061 1.3348514 1.3348514 1.5707410 1.5707410 1.6732363 1.6732363 1.8575575 1.8575575 1.8849263 1.8849263 1.9886721 1.9886721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40088 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249570 -5.7249570 -3.2484908 -3.2484908 -3.2392967 -3.2392967 -3.2138846 -3.2138846 -1.9851624 -1.9851624 -1.9849942 -1.9849942 -1.9823322 -1.9823322 -1.9800655 -1.9800655 -1.9788926 -1.9788926 -1.9788111 -1.9788111 -1.9769198 -1.9769198 -1.9755612 -1.9755612 -1.9744379 -1.9744379 -1.9730616 -1.9730616 -0.1968227 -0.1968227 -0.0274711 -0.0274711 0.2162114 0.2162114 0.3461513 0.3461513 0.4194724 0.4194724 0.4374796 0.4374796 0.5165485 0.5165485 0.5512043 0.5512043 0.5995288 0.5995288 0.6666218 0.6666218 0.7012506 0.7012506 0.8336827 0.8336827 0.9803283 0.9803283 1.1181783 1.1181783 1.1586043 1.1586043 1.2398700 1.2398700 1.3354767 1.3354767 1.5707416 1.5707416 1.6727915 1.6727915 1.8577860 1.8577860 1.8849662 1.8849662 1.9888190 1.9888190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40033 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249574 -5.7249574 -3.2484865 -3.2484865 -3.2392972 -3.2392972 -3.2138849 -3.2138849 -1.9851648 -1.9851648 -1.9849929 -1.9849929 -1.9823311 -1.9823311 -1.9800691 -1.9800691 -1.9788914 -1.9788914 -1.9788100 -1.9788100 -1.9769200 -1.9769200 -1.9755627 -1.9755627 -1.9744381 -1.9744381 -1.9730617 -1.9730617 -0.1971811 -0.1971811 -0.0275356 -0.0275356 0.2165928 0.2165928 0.3459261 0.3459261 0.4196523 0.4196523 0.4375665 0.4375665 0.5164771 0.5164771 0.5511648 0.5511648 0.5996108 0.5996108 0.6666351 0.6666351 0.7013830 0.7013830 0.8338168 0.8338168 0.9800503 0.9800503 1.1181822 1.1181822 1.1588274 1.1588274 1.2403363 1.2403363 1.3361023 1.3361023 1.5707429 1.5707429 1.6723473 1.6723473 1.8580004 1.8580004 1.8850190 1.8850190 1.9889666 1.9889666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39978 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249577 -5.7249577 -3.2484822 -3.2484822 -3.2392976 -3.2392976 -3.2138853 -3.2138853 -1.9851672 -1.9851672 -1.9849916 -1.9849916 -1.9823300 -1.9823300 -1.9800728 -1.9800728 -1.9788903 -1.9788903 -1.9788088 -1.9788088 -1.9769202 -1.9769202 -1.9755641 -1.9755641 -1.9744383 -1.9744383 -1.9730618 -1.9730618 -0.1975402 -0.1975402 -0.0276012 -0.0276012 0.2169759 0.2169759 0.3457007 0.3457007 0.4198297 0.4198297 0.4376562 0.4376562 0.5164053 0.5164053 0.5511253 0.5511253 0.5996933 0.5996933 0.6666484 0.6666484 0.7015164 0.7015164 0.8339508 0.8339508 0.9797722 0.9797722 1.1181851 1.1181851 1.1590545 1.1590545 1.2408051 1.2408051 1.3367281 1.3367281 1.5707449 1.5707449 1.6719039 1.6719039 1.8582005 1.8582005 1.8850850 1.8850850 1.9891147 1.9891147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39923 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249582 -5.7249582 -3.2484789 -3.2484789 -3.2392986 -3.2392986 -3.2138859 -3.2138859 -1.9851731 -1.9851731 -1.9849966 -1.9849966 -1.9823558 -1.9823558 -1.9800789 -1.9800789 -1.9788926 -1.9788926 -1.9788209 -1.9788209 -1.9769222 -1.9769222 -1.9755669 -1.9755669 -1.9744488 -1.9744488 -1.9730628 -1.9730628 -0.1978999 -0.1978999 -0.0276683 -0.0276683 0.2173597 0.2173597 0.3454738 0.3454738 0.4200035 0.4200035 0.4377475 0.4377475 0.5163322 0.5163322 0.5510827 0.5510827 0.5997760 0.5997760 0.6666608 0.6666608 0.7016428 0.7016428 0.8340781 0.8340781 0.9794938 0.9794938 1.1181869 1.1181869 1.1592852 1.1592852 1.2412762 1.2412762 1.3373538 1.3373538 1.5707470 1.5707470 1.6714589 1.6714589 1.8583857 1.8583857 1.8851613 1.8851613 1.9892624 1.9892624 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39868 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249585 -5.7249585 -3.2484746 -3.2484746 -3.2392991 -3.2392991 -3.2138863 -3.2138863 -1.9851756 -1.9851756 -1.9849953 -1.9849953 -1.9823547 -1.9823547 -1.9800826 -1.9800826 -1.9788915 -1.9788915 -1.9788197 -1.9788197 -1.9769224 -1.9769224 -1.9755683 -1.9755683 -1.9744491 -1.9744491 -1.9730629 -1.9730629 -0.1982601 -0.1982601 -0.0277364 -0.0277364 0.2177462 0.2177462 0.3452482 0.3452482 0.4201755 0.4201755 0.4378428 0.4378428 0.5162599 0.5162599 0.5510433 0.5510433 0.5998595 0.5998595 0.6666741 0.6666741 0.7017783 0.7017783 0.8342118 0.8342118 0.9792156 0.9792156 1.1181878 1.1181878 1.1595202 1.1595202 1.2417498 1.2417498 1.3379800 1.3379800 1.5707505 1.5707505 1.6710169 1.6710169 1.8585564 1.8585564 1.8852543 1.8852543 1.9894114 1.9894114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39813 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249589 -5.7249589 -3.2484703 -3.2484703 -3.2392995 -3.2392995 -3.2138867 -3.2138867 -1.9851780 -1.9851780 -1.9849941 -1.9849941 -1.9823537 -1.9823537 -1.9800863 -1.9800863 -1.9788903 -1.9788903 -1.9788186 -1.9788186 -1.9769226 -1.9769226 -1.9755698 -1.9755698 -1.9744493 -1.9744493 -1.9730630 -1.9730630 -0.1986208 -0.1986208 -0.0278057 -0.0278057 0.2181344 0.2181344 0.3450224 0.3450224 0.4203449 0.4203449 0.4379408 0.4379408 0.5161872 0.5161872 0.5510039 0.5510039 0.5999434 0.5999434 0.6666874 0.6666874 0.7019149 0.7019149 0.8343453 0.8343453 0.9789373 0.9789373 1.1181879 1.1181879 1.1597590 1.1597590 1.2422256 1.2422256 1.3386064 1.3386064 1.5707547 1.5707547 1.6705755 1.6705755 1.8587121 1.8587121 1.8853612 1.8853612 1.9895607 1.9895607 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39758 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249592 -5.7249592 -3.2484659 -3.2484659 -3.2393000 -3.2393000 -3.2138871 -3.2138871 -1.9851805 -1.9851805 -1.9849928 -1.9849928 -1.9823526 -1.9823526 -1.9800901 -1.9800901 -1.9788892 -1.9788892 -1.9788174 -1.9788174 -1.9769228 -1.9769228 -1.9755713 -1.9755713 -1.9744496 -1.9744496 -1.9730631 -1.9730631 -0.1989820 -0.1989820 -0.0278763 -0.0278763 0.2185243 0.2185243 0.3447965 0.3447965 0.4205115 0.4205115 0.4380416 0.4380416 0.5161144 0.5161144 0.5509646 0.5509646 0.6000278 0.6000278 0.6667007 0.6667007 0.7020526 0.7020526 0.8344785 0.8344785 0.9786590 0.9786590 1.1181871 1.1181871 1.1600018 1.1600018 1.2427038 1.2427038 1.3392330 1.3392330 1.5707596 1.5707596 1.6701349 1.6701349 1.8588528 1.8588528 1.8854820 1.8854820 1.9897104 1.9897104 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39703 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249596 -5.7249596 -3.2484615 -3.2484615 -3.2393005 -3.2393005 -3.2138875 -3.2138875 -1.9851830 -1.9851830 -1.9849915 -1.9849915 -1.9823515 -1.9823515 -1.9800938 -1.9800938 -1.9788880 -1.9788880 -1.9788162 -1.9788162 -1.9769230 -1.9769230 -1.9755728 -1.9755728 -1.9744498 -1.9744498 -1.9730632 -1.9730632 -0.1993438 -0.1993438 -0.0279481 -0.0279481 0.2189158 0.2189158 0.3445705 0.3445705 0.4206754 0.4206754 0.4381452 0.4381452 0.5160412 0.5160412 0.5509254 0.5509254 0.6001126 0.6001126 0.6667141 0.6667141 0.7021913 0.7021913 0.8346116 0.8346116 0.9783806 0.9783806 1.1181855 1.1181855 1.1602483 1.1602483 1.2431841 1.2431841 1.3398597 1.3398597 1.5707654 1.5707654 1.6696949 1.6696949 1.8589783 1.8589783 1.8856169 1.8856169 1.9898604 1.9898604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39648 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249599 -5.7249599 -3.2484571 -3.2484571 -3.2393010 -3.2393010 -3.2138878 -3.2138878 -1.9851855 -1.9851855 -1.9849902 -1.9849902 -1.9823505 -1.9823505 -1.9800976 -1.9800976 -1.9788868 -1.9788868 -1.9788150 -1.9788150 -1.9769232 -1.9769232 -1.9755743 -1.9755743 -1.9744501 -1.9744501 -1.9730633 -1.9730633 -0.1997061 -0.1997061 -0.0280211 -0.0280211 0.2193089 0.2193089 0.3443444 0.3443444 0.4208364 0.4208364 0.4382517 0.4382517 0.5159679 0.5159679 0.5508862 0.5508862 0.6001979 0.6001979 0.6667274 0.6667274 0.7023312 0.7023312 0.8347445 0.8347445 0.9781022 0.9781022 1.1181832 1.1181832 1.1604987 1.1604987 1.2436668 1.2436668 1.3404866 1.3404866 1.5707718 1.5707718 1.6692557 1.6692557 1.8590886 1.8590886 1.8857658 1.8857658 1.9900106 1.9900106 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39593 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249602 -5.7249602 -3.2484526 -3.2484526 -3.2393015 -3.2393015 -3.2138882 -3.2138882 -1.9851880 -1.9851880 -1.9849889 -1.9849889 -1.9823494 -1.9823494 -1.9801014 -1.9801014 -1.9788856 -1.9788856 -1.9788138 -1.9788138 -1.9769234 -1.9769234 -1.9755758 -1.9755758 -1.9744503 -1.9744503 -1.9730633 -1.9730633 -0.2000688 -0.2000688 -0.0280954 -0.0280954 0.2197037 0.2197037 0.3441183 0.3441183 0.4209947 0.4209947 0.4383610 0.4383610 0.5158943 0.5158943 0.5508472 0.5508472 0.6002836 0.6002836 0.6667408 0.6667408 0.7024721 0.7024721 0.8348771 0.8348771 0.9778238 0.9778238 1.1181803 1.1181803 1.1607528 1.1607528 1.2441515 1.2441515 1.3411137 1.3411137 1.5707791 1.5707791 1.6688173 1.6688173 1.8591837 1.8591837 1.8859288 1.8859288 1.9901611 1.9901611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39537 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249606 -5.7249606 -3.2484482 -3.2484482 -3.2393019 -3.2393019 -3.2138886 -3.2138886 -1.9851905 -1.9851905 -1.9849875 -1.9849875 -1.9823483 -1.9823483 -1.9801052 -1.9801052 -1.9788844 -1.9788844 -1.9788126 -1.9788126 -1.9769236 -1.9769236 -1.9755773 -1.9755773 -1.9744506 -1.9744506 -1.9730634 -1.9730634 -0.2004321 -0.2004321 -0.0281709 -0.0281709 0.2201001 0.2201001 0.3438921 0.3438921 0.4211501 0.4211501 0.4384731 0.4384731 0.5158206 0.5158206 0.5508082 0.5508082 0.6003697 0.6003697 0.6667541 0.6667541 0.7026142 0.7026142 0.8350094 0.8350094 0.9775453 0.9775453 1.1181768 1.1181768 1.1610107 1.1610107 1.2446385 1.2446385 1.3417408 1.3417408 1.5707872 1.5707872 1.6683795 1.6683795 1.8592638 1.8592638 1.8861059 1.8861059 1.9903116 1.9903116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39482 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249609 -5.7249609 -3.2484437 -3.2484437 -3.2393024 -3.2393024 -3.2138891 -3.2138891 -1.9851930 -1.9851930 -1.9849862 -1.9849862 -1.9823472 -1.9823472 -1.9801090 -1.9801090 -1.9788832 -1.9788832 -1.9788113 -1.9788113 -1.9769239 -1.9769239 -1.9755788 -1.9755788 -1.9744508 -1.9744508 -1.9730635 -1.9730635 -0.2007959 -0.2007959 -0.0282476 -0.0282476 0.2204980 0.2204980 0.3436659 0.3436659 0.4213027 0.4213027 0.4385881 0.4385881 0.5157467 0.5157467 0.5507693 0.5507693 0.6004562 0.6004562 0.6667675 0.6667675 0.7027573 0.7027573 0.8351416 0.8351416 0.9772668 0.9772668 1.1181728 1.1181728 1.1612723 1.1612723 1.2451275 1.2451275 1.3423682 1.3423682 1.5707960 1.5707960 1.6679425 1.6679425 1.8593290 1.8593290 1.8862968 1.8862968 1.9904622 1.9904622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39427 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249613 -5.7249613 -3.2484392 -3.2484392 -3.2393029 -3.2393029 -3.2138895 -3.2138895 -1.9851956 -1.9851956 -1.9849849 -1.9849849 -1.9823461 -1.9823461 -1.9801129 -1.9801129 -1.9788820 -1.9788820 -1.9788101 -1.9788101 -1.9769241 -1.9769241 -1.9755803 -1.9755803 -1.9744511 -1.9744511 -1.9730636 -1.9730636 -0.2011601 -0.2011601 -0.0283255 -0.0283255 0.2208975 0.2208975 0.3434397 0.3434397 0.4214523 0.4214523 0.4387058 0.4387058 0.5156726 0.5156726 0.5507305 0.5507305 0.6005431 0.6005431 0.6667809 0.6667809 0.7029016 0.7029016 0.8352734 0.8352734 0.9769884 0.9769884 1.1181683 1.1181683 1.1615376 1.1615376 1.2456187 1.2456187 1.3429956 1.3429956 1.5708057 1.5708057 1.6675062 1.6675062 1.8593793 1.8593793 1.8865014 1.8865014 1.9906128 1.9906128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39372 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249617 -5.7249617 -3.2484347 -3.2484347 -3.2393034 -3.2393034 -3.2138899 -3.2138899 -1.9851981 -1.9851981 -1.9849836 -1.9849836 -1.9823450 -1.9823450 -1.9801167 -1.9801167 -1.9788808 -1.9788808 -1.9788089 -1.9788089 -1.9769243 -1.9769243 -1.9755818 -1.9755818 -1.9744513 -1.9744513 -1.9730637 -1.9730637 -0.2015248 -0.2015248 -0.0284046 -0.0284046 0.2212985 0.2212985 0.3432134 0.3432134 0.4215991 0.4215991 0.4388264 0.4388264 0.5155983 0.5155983 0.5506918 0.5506918 0.6006304 0.6006304 0.6667944 0.6667944 0.7030469 0.7030469 0.8354050 0.8354050 0.9767099 0.9767099 1.1181633 1.1181633 1.1618066 1.1618066 1.2461118 1.2461118 1.3436232 1.3436232 1.5708162 1.5708162 1.6670706 1.6670706 1.8594152 1.8594152 1.8867195 1.8867195 1.9907634 1.9907634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39317 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249620 -5.7249620 -3.2484301 -3.2484301 -3.2393039 -3.2393039 -3.2138903 -3.2138903 -1.9852007 -1.9852007 -1.9849822 -1.9849822 -1.9823439 -1.9823439 -1.9801206 -1.9801206 -1.9788796 -1.9788796 -1.9788077 -1.9788077 -1.9769245 -1.9769245 -1.9755834 -1.9755834 -1.9744516 -1.9744516 -1.9730637 -1.9730637 -0.2018900 -0.2018900 -0.0284849 -0.0284849 0.2217011 0.2217011 0.3429872 0.3429872 0.4217431 0.4217431 0.4389498 0.4389498 0.5155240 0.5155240 0.5506533 0.5506533 0.6007182 0.6007182 0.6668078 0.6668078 0.7031935 0.7031935 0.8355362 0.8355362 0.9764314 0.9764314 1.1181580 1.1181580 1.1620791 1.1620791 1.2466070 1.2466070 1.3442509 1.3442509 1.5708276 1.5708276 1.6666358 1.6666358 1.8594367 1.8594367 1.8869510 1.8869510 1.9909140 1.9909140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39262 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249624 -5.7249624 -3.2484256 -3.2484256 -3.2393044 -3.2393044 -3.2138907 -3.2138907 -1.9852033 -1.9852033 -1.9849809 -1.9849809 -1.9823428 -1.9823428 -1.9801245 -1.9801245 -1.9788784 -1.9788784 -1.9788064 -1.9788064 -1.9769247 -1.9769247 -1.9755849 -1.9755849 -1.9744518 -1.9744518 -1.9730638 -1.9730638 -0.2022556 -0.2022556 -0.0285664 -0.0285664 0.2221051 0.2221051 0.3427610 0.3427610 0.4218841 0.4218841 0.4390759 0.4390759 0.5154495 0.5154495 0.5506148 0.5506148 0.6008062 0.6008062 0.6668213 0.6668213 0.7033411 0.7033411 0.8356672 0.8356672 0.9761529 0.9761529 1.1181525 1.1181525 1.1623552 1.1623552 1.2471042 1.2471042 1.3448787 1.3448787 1.5708398 1.5708398 1.6662018 1.6662018 1.8594441 1.8594441 1.8871954 1.8871954 1.9910644 1.9910644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39207 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249627 -5.7249627 -3.2484210 -3.2484210 -3.2393049 -3.2393049 -3.2138911 -3.2138911 -1.9852059 -1.9852059 -1.9849795 -1.9849795 -1.9823417 -1.9823417 -1.9801284 -1.9801284 -1.9788772 -1.9788772 -1.9788052 -1.9788052 -1.9769249 -1.9769249 -1.9755864 -1.9755864 -1.9744521 -1.9744521 -1.9730639 -1.9730639 -0.2026216 -0.2026216 -0.0286492 -0.0286492 0.2225106 0.2225106 0.3425348 0.3425348 0.4220222 0.4220222 0.4392047 0.4392047 0.5153750 0.5153750 0.5505765 0.5505765 0.6008947 0.6008947 0.6668348 0.6668348 0.7034899 0.7034899 0.8357978 0.8357978 0.9758744 0.9758744 1.1181466 1.1181466 1.1626349 1.1626349 1.2476034 1.2476034 1.3455066 1.3455066 1.5708528 1.5708528 1.6657685 1.6657685 1.8594379 1.8594379 1.8874525 1.8874525 1.9912146 1.9912146 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39152 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249631 -5.7249631 -3.2484164 -3.2484164 -3.2393054 -3.2393054 -3.2138915 -3.2138915 -1.9852085 -1.9852085 -1.9849781 -1.9849781 -1.9823406 -1.9823406 -1.9801324 -1.9801324 -1.9788759 -1.9788759 -1.9788039 -1.9788039 -1.9769251 -1.9769251 -1.9755880 -1.9755880 -1.9744523 -1.9744523 -1.9730640 -1.9730640 -0.2029880 -0.2029880 -0.0287331 -0.0287331 0.2229176 0.2229176 0.3423087 0.3423087 0.4221575 0.4221575 0.4393363 0.4393363 0.5153003 0.5153003 0.5505384 0.5505384 0.6009835 0.6009835 0.6668483 0.6668483 0.7036398 0.7036398 0.8359281 0.8359281 0.9755959 0.9755959 1.1181406 1.1181406 1.1629181 1.1629181 1.2481045 1.2481045 1.3461346 1.3461346 1.5708667 1.5708667 1.6653360 1.6653360 1.8594184 1.8594184 1.8877219 1.8877219 1.9913645 1.9913645 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39097 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249634 -5.7249634 -3.2484118 -3.2484118 -3.2393059 -3.2393059 -3.2138919 -3.2138919 -1.9852111 -1.9852111 -1.9849768 -1.9849768 -1.9823394 -1.9823394 -1.9801363 -1.9801363 -1.9788747 -1.9788747 -1.9788026 -1.9788026 -1.9769253 -1.9769253 -1.9755895 -1.9755895 -1.9744526 -1.9744526 -1.9730641 -1.9730641 -0.2033549 -0.2033549 -0.0288183 -0.0288183 0.2233260 0.2233260 0.3420827 0.3420827 0.4222898 0.4222898 0.4394706 0.4394706 0.5152256 0.5152256 0.5505003 0.5505003 0.6010727 0.6010727 0.6668619 0.6668619 0.7037908 0.7037908 0.8360581 0.8360581 0.9753175 0.9753175 1.1181345 1.1181345 1.1632048 1.1632048 1.2486075 1.2486075 1.3467627 1.3467627 1.5708815 1.5708815 1.6649042 1.6649042 1.8593859 1.8593859 1.8880034 1.8880034 1.9915142 1.9915142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39042 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249638 -5.7249638 -3.2484072 -3.2484072 -3.2393064 -3.2393064 -3.2138923 -3.2138923 -1.9852137 -1.9852137 -1.9849754 -1.9849754 -1.9823383 -1.9823383 -1.9801403 -1.9801403 -1.9788735 -1.9788735 -1.9788014 -1.9788014 -1.9769256 -1.9769256 -1.9755911 -1.9755911 -1.9744529 -1.9744529 -1.9730642 -1.9730642 -0.2037222 -0.2037222 -0.0289046 -0.0289046 0.2237359 0.2237359 0.3418568 0.3418568 0.4224193 0.4224193 0.4396076 0.4396076 0.5151509 0.5151509 0.5504624 0.5504624 0.6011622 0.6011622 0.6668755 0.6668755 0.7039430 0.7039430 0.8361877 0.8361877 0.9750391 0.9750391 1.1181283 1.1181283 1.1634949 1.1634949 1.2491123 1.2491123 1.3473908 1.3473908 1.5708972 1.5708972 1.6644732 1.6644732 1.8593407 1.8593407 1.8882965 1.8882965 1.9916634 1.9916634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38987 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249642 -5.7249642 -3.2484025 -3.2484025 -3.2393069 -3.2393069 -3.2138928 -3.2138928 -1.9852163 -1.9852163 -1.9849740 -1.9849740 -1.9823372 -1.9823372 -1.9801443 -1.9801443 -1.9788722 -1.9788722 -1.9788001 -1.9788001 -1.9769258 -1.9769258 -1.9755926 -1.9755926 -1.9744531 -1.9744531 -1.9730642 -1.9730642 -0.2040899 -0.2040899 -0.0289922 -0.0289922 0.2241471 0.2241471 0.3416309 0.3416309 0.4225459 0.4225459 0.4397471 0.4397471 0.5150761 0.5150761 0.5504247 0.5504247 0.6012521 0.6012521 0.6668891 0.6668891 0.7040964 0.7040964 0.8363170 0.8363170 0.9747607 0.9747607 1.1181221 1.1181221 1.1637885 1.1637885 1.2496190 1.2496190 1.3480190 1.3480190 1.5709138 1.5709138 1.6640430 1.6640430 1.8592834 1.8592834 1.8886007 1.8886007 1.9918123 1.9918123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38932 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249645 -5.7249645 -3.2483978 -3.2483978 -3.2393074 -3.2393074 -3.2138932 -3.2138932 -1.9852190 -1.9852190 -1.9849726 -1.9849726 -1.9823360 -1.9823360 -1.9801483 -1.9801483 -1.9788710 -1.9788710 -1.9787988 -1.9787988 -1.9769260 -1.9769260 -1.9755942 -1.9755942 -1.9744534 -1.9744534 -1.9730643 -1.9730643 -0.2044579 -0.2044579 -0.0290809 -0.0290809 0.2245597 0.2245597 0.3414053 0.3414053 0.4226697 0.4226697 0.4398892 0.4398892 0.5150014 0.5150014 0.5503871 0.5503871 0.6013422 0.6013422 0.6669028 0.6669028 0.7042509 0.7042509 0.8364458 0.8364458 0.9744824 0.9744824 1.1181159 1.1181159 1.1640854 1.1640854 1.2501275 1.2501275 1.3486473 1.3486473 1.5709313 1.5709313 1.6636135 1.6636135 1.8592144 1.8592144 1.8889158 1.8889158 1.9919607 1.9919607 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38877 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249649 -5.7249649 -3.2483931 -3.2483931 -3.2393079 -3.2393079 -3.2138936 -3.2138936 -1.9852216 -1.9852216 -1.9849712 -1.9849712 -1.9823349 -1.9823349 -1.9801523 -1.9801523 -1.9788697 -1.9788697 -1.9787975 -1.9787975 -1.9769262 -1.9769262 -1.9755958 -1.9755958 -1.9744536 -1.9744536 -1.9730644 -1.9730644 -0.2048264 -0.2048264 -0.0291708 -0.0291708 0.2249736 0.2249736 0.3411797 0.3411797 0.4227907 0.4227907 0.4400339 0.4400339 0.5149267 0.5149267 0.5503496 0.5503496 0.6014327 0.6014327 0.6669165 0.6669165 0.7044066 0.7044066 0.8365743 0.8365743 0.9742041 0.9742041 1.1181099 1.1181099 1.1643856 1.1643856 1.2506378 1.2506378 1.3492756 1.3492756 1.5709497 1.5709497 1.6631848 1.6631848 1.8591339 1.8591339 1.8892413 1.8892413 1.9921085 1.9921085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38822 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249653 -5.7249653 -3.2483884 -3.2483884 -3.2393084 -3.2393084 -3.2138940 -3.2138940 -1.9852243 -1.9852243 -1.9849698 -1.9849698 -1.9823337 -1.9823337 -1.9801563 -1.9801563 -1.9788684 -1.9788684 -1.9787962 -1.9787962 -1.9769264 -1.9769264 -1.9755974 -1.9755974 -1.9744539 -1.9744539 -1.9730645 -1.9730645 -0.2051952 -0.2051952 -0.0292619 -0.0292619 0.2253889 0.2253889 0.3409544 0.3409544 0.4229088 0.4229088 0.4401810 0.4401810 0.5148520 0.5148520 0.5503124 0.5503124 0.6015235 0.6015235 0.6669302 0.6669302 0.7045635 0.7045635 0.8367024 0.8367024 0.9739258 0.9739258 1.1181040 1.1181040 1.1646892 1.1646892 1.2511498 1.2511498 1.3499040 1.3499040 1.5709690 1.5709690 1.6627570 1.6627570 1.8590426 1.8590426 1.8895768 1.8895768 1.9922558 1.9922558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38767 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249656 -5.7249656 -3.2483837 -3.2483837 -3.2393090 -3.2393090 -3.2138944 -3.2138944 -1.9852270 -1.9852270 -1.9849684 -1.9849684 -1.9823326 -1.9823326 -1.9801603 -1.9801603 -1.9788672 -1.9788672 -1.9787949 -1.9787949 -1.9769266 -1.9769266 -1.9755989 -1.9755989 -1.9744541 -1.9744541 -1.9730646 -1.9730646 -0.2055644 -0.2055644 -0.0293542 -0.0293542 0.2258055 0.2258055 0.3407292 0.3407292 0.4230242 0.4230242 0.4403306 0.4403306 0.5147773 0.5147773 0.5502753 0.5502753 0.6016146 0.6016146 0.6669440 0.6669440 0.7047216 0.7047216 0.8368301 0.8368301 0.9736476 0.9736476 1.1180983 1.1180983 1.1649960 1.1649960 1.2516636 1.2516636 1.3505324 1.3505324 1.5709893 1.5709893 1.6623299 1.6623299 1.8589407 1.8589407 1.8899219 1.8899219 1.9924023 1.9924023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38711 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249660 -5.7249660 -3.2483789 -3.2483789 -3.2393095 -3.2393095 -3.2138949 -3.2138949 -1.9852297 -1.9852297 -1.9849670 -1.9849670 -1.9823314 -1.9823314 -1.9801644 -1.9801644 -1.9788659 -1.9788659 -1.9787936 -1.9787936 -1.9769269 -1.9769269 -1.9756005 -1.9756005 -1.9744544 -1.9744544 -1.9730646 -1.9730646 -0.2059339 -0.2059339 -0.0294477 -0.0294477 0.2262233 0.2262233 0.3405042 0.3405042 0.4231369 0.4231369 0.4404825 0.4404825 0.5147028 0.5147028 0.5502383 0.5502383 0.6017060 0.6017060 0.6669578 0.6669578 0.7048809 0.7048809 0.8369573 0.8369573 0.9733695 0.9733695 1.1180929 1.1180929 1.1653061 1.1653061 1.2521791 1.2521791 1.3511608 1.3511608 1.5710105 1.5710105 1.6619036 1.6619036 1.8588288 1.8588288 1.8902761 1.8902761 1.9925482 1.9925482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38656 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249664 -5.7249664 -3.2483742 -3.2483742 -3.2393100 -3.2393100 -3.2138953 -3.2138953 -1.9852324 -1.9852324 -1.9849655 -1.9849655 -1.9823303 -1.9823303 -1.9801685 -1.9801685 -1.9788646 -1.9788646 -1.9787923 -1.9787923 -1.9769271 -1.9769271 -1.9756021 -1.9756021 -1.9744546 -1.9744546 -1.9730647 -1.9730647 -0.2063038 -0.2063038 -0.0295423 -0.0295423 0.2266424 0.2266424 0.3402795 0.3402795 0.4232468 0.4232468 0.4406368 0.4406368 0.5146283 0.5146283 0.5502016 0.5502016 0.6017977 0.6017977 0.6669717 0.6669717 0.7050413 0.7050413 0.8370841 0.8370841 0.9730914 0.9730914 1.1180879 1.1180879 1.1656194 1.1656194 1.2526962 1.2526962 1.3517892 1.3517892 1.5710326 1.5710326 1.6614781 1.6614781 1.8587071 1.8587071 1.8906391 1.8906391 1.9926933 1.9926933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38601 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249668 -5.7249668 -3.2483694 -3.2483694 -3.2393105 -3.2393105 -3.2138957 -3.2138957 -1.9852351 -1.9852351 -1.9849641 -1.9849641 -1.9823291 -1.9823291 -1.9801726 -1.9801726 -1.9788634 -1.9788634 -1.9787910 -1.9787910 -1.9769273 -1.9769273 -1.9756037 -1.9756037 -1.9744549 -1.9744549 -1.9730648 -1.9730648 -0.2066740 -0.2066740 -0.0296381 -0.0296381 0.2270628 0.2270628 0.3400550 0.3400550 0.4233540 0.4233540 0.4407933 0.4407933 0.5145540 0.5145540 0.5501650 0.5501650 0.6018897 0.6018897 0.6669857 0.6669857 0.7052030 0.7052030 0.8372105 0.8372105 0.9728134 0.9728134 1.1180832 1.1180832 1.1659358 1.1659358 1.2532150 1.2532150 1.3524177 1.3524177 1.5710558 1.5710558 1.6610534 1.6610534 1.8585763 1.8585763 1.8910104 1.8910104 1.9928375 1.9928375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38546 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249671 -5.7249671 -3.2483646 -3.2483646 -3.2393110 -3.2393110 -3.2138962 -3.2138962 -1.9852378 -1.9852378 -1.9849627 -1.9849627 -1.9823279 -1.9823279 -1.9801767 -1.9801767 -1.9788621 -1.9788621 -1.9787896 -1.9787896 -1.9769275 -1.9769275 -1.9756053 -1.9756053 -1.9744552 -1.9744552 -1.9730649 -1.9730649 -0.2070446 -0.2070446 -0.0297351 -0.0297351 0.2274843 0.2274843 0.3398308 0.3398308 0.4234586 0.4234586 0.4409520 0.4409520 0.5144799 0.5144799 0.5501286 0.5501286 0.6019819 0.6019819 0.6669996 0.6669996 0.7053659 0.7053659 0.8373364 0.8373364 0.9725354 0.9725354 1.1180790 1.1180790 1.1662554 1.1662554 1.2537354 1.2537354 1.3530461 1.3530461 1.5710799 1.5710799 1.6606295 1.6606295 1.8584365 1.8584365 1.8913897 1.8913897 1.9929808 1.9929808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38491 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249675 -5.7249675 -3.2483597 -3.2483597 -3.2393116 -3.2393116 -3.2138966 -3.2138966 -1.9852406 -1.9852406 -1.9849612 -1.9849612 -1.9823267 -1.9823267 -1.9801808 -1.9801808 -1.9788608 -1.9788608 -1.9787883 -1.9787883 -1.9769277 -1.9769277 -1.9756069 -1.9756069 -1.9744554 -1.9744554 -1.9730650 -1.9730650 -0.2074154 -0.2074154 -0.0298332 -0.0298332 0.2279070 0.2279070 0.3396068 0.3396068 0.4235606 0.4235606 0.4411128 0.4411128 0.5144058 0.5144058 0.5500924 0.5500924 0.6020744 0.6020744 0.6670137 0.6670137 0.7055299 0.7055299 0.8374618 0.8374618 0.9722576 0.9722576 1.1180753 1.1180753 1.1665780 1.1665780 1.2542575 1.2542575 1.3536746 1.3536746 1.5711050 1.5711050 1.6602065 1.6602065 1.8582883 1.8582883 1.8917766 1.8917766 1.9931231 1.9931231 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38436 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249679 -5.7249679 -3.2483549 -3.2483549 -3.2393121 -3.2393121 -3.2138970 -3.2138970 -1.9852433 -1.9852433 -1.9849598 -1.9849598 -1.9823256 -1.9823256 -1.9801850 -1.9801850 -1.9788595 -1.9788595 -1.9787870 -1.9787870 -1.9769280 -1.9769280 -1.9756086 -1.9756086 -1.9744557 -1.9744557 -1.9730651 -1.9730651 -0.2077866 -0.2077866 -0.0299325 -0.0299325 0.2283309 0.2283309 0.3393832 0.3393832 0.4236600 0.4236600 0.4412757 0.4412757 0.5143320 0.5143320 0.5500564 0.5500564 0.6021671 0.6021671 0.6670278 0.6670278 0.7056953 0.7056953 0.8375867 0.8375867 0.9719798 0.9719798 1.1180721 1.1180721 1.1669037 1.1669037 1.2547810 1.2547810 1.3543030 1.3543030 1.5711311 1.5711311 1.6597843 1.6597843 1.8581320 1.8581320 1.8921708 1.8921708 1.9932644 1.9932644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38381 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249683 -5.7249683 -3.2483500 -3.2483500 -3.2393126 -3.2393126 -3.2138975 -3.2138975 -1.9852461 -1.9852461 -1.9849583 -1.9849583 -1.9823244 -1.9823244 -1.9801891 -1.9801891 -1.9788582 -1.9788582 -1.9787856 -1.9787856 -1.9769282 -1.9769282 -1.9756102 -1.9756102 -1.9744559 -1.9744559 -1.9730651 -1.9730651 -0.2081580 -0.2081580 -0.0300330 -0.0300330 0.2287559 0.2287559 0.3391599 0.3391599 0.4237569 0.4237569 0.4414406 0.4414406 0.5142584 0.5142584 0.5500206 0.5500206 0.6022601 0.6022601 0.6670419 0.6670419 0.7058618 0.7058618 0.8377112 0.8377112 0.9717021 0.9717021 1.1180695 1.1180695 1.1672325 1.1672325 1.2553062 1.2553062 1.3549314 1.3549314 1.5711582 1.5711582 1.6593629 1.6593629 1.8579680 1.8579680 1.8925717 1.8925717 1.9934046 1.9934046 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38326 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249687 -5.7249687 -3.2483451 -3.2483451 -3.2393132 -3.2393132 -3.2138979 -3.2138979 -1.9852489 -1.9852489 -1.9849569 -1.9849569 -1.9823232 -1.9823232 -1.9801933 -1.9801933 -1.9788569 -1.9788569 -1.9787842 -1.9787842 -1.9769284 -1.9769284 -1.9756118 -1.9756118 -1.9744562 -1.9744562 -1.9730652 -1.9730652 -0.2085298 -0.2085298 -0.0301345 -0.0301345 0.2291819 0.2291819 0.3389370 0.3389370 0.4238513 0.4238513 0.4416075 0.4416075 0.5141851 0.5141851 0.5499850 0.5499850 0.6023533 0.6023533 0.6670561 0.6670561 0.7060296 0.7060296 0.8378351 0.8378351 0.9714244 0.9714244 1.1180675 1.1180675 1.1675642 1.1675642 1.2558328 1.2558328 1.3555598 1.3555598 1.5711864 1.5711864 1.6589423 1.6589423 1.8577966 1.8577966 1.8929792 1.8929792 1.9935436 1.9935436 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38271 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249690 -5.7249690 -3.2483402 -3.2483402 -3.2393137 -3.2393137 -3.2138983 -3.2138983 -1.9852516 -1.9852516 -1.9849554 -1.9849554 -1.9823220 -1.9823220 -1.9801975 -1.9801975 -1.9788556 -1.9788556 -1.9787829 -1.9787829 -1.9769286 -1.9769286 -1.9756134 -1.9756134 -1.9744565 -1.9744565 -1.9730653 -1.9730653 -0.2089018 -0.2089018 -0.0302373 -0.0302373 0.2296091 0.2296091 0.3387145 0.3387145 0.4239432 0.4239432 0.4417761 0.4417761 0.5141120 0.5141120 0.5499496 0.5499496 0.6024468 0.6024468 0.6670704 0.6670704 0.7061986 0.7061986 0.8379585 0.8379585 0.9711469 0.9711469 1.1180663 1.1180663 1.1678989 1.1678989 1.2563610 1.2563610 1.3561881 1.3561881 1.5712155 1.5712155 1.6585226 1.6585226 1.8576181 1.8576181 1.8933929 1.8933929 1.9936813 1.9936813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38216 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249694 -5.7249694 -3.2483353 -3.2483353 -3.2393142 -3.2393142 -3.2138988 -3.2138988 -1.9852544 -1.9852544 -1.9849539 -1.9849539 -1.9823208 -1.9823208 -1.9802017 -1.9802017 -1.9788543 -1.9788543 -1.9787815 -1.9787815 -1.9769288 -1.9769288 -1.9756151 -1.9756151 -1.9744567 -1.9744567 -1.9730654 -1.9730654 -0.2092742 -0.2092742 -0.0303412 -0.0303412 0.2300373 0.2300373 0.3384923 0.3384923 0.4240328 0.4240328 0.4419466 0.4419466 0.5140391 0.5140391 0.5499144 0.5499144 0.6025404 0.6025404 0.6670847 0.6670847 0.7063689 0.7063689 0.8380814 0.8380814 0.9708695 0.9708695 1.1180658 1.1180658 1.1682366 1.1682366 1.2568906 1.2568906 1.3568164 1.3568164 1.5712458 1.5712458 1.6581037 1.6581037 1.8574330 1.8574330 1.8938125 1.8938125 1.9938178 1.9938178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38161 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249698 -5.7249698 -3.2483304 -3.2483304 -3.2393148 -3.2393148 -3.2138992 -3.2138992 -1.9852572 -1.9852572 -1.9849524 -1.9849524 -1.9823196 -1.9823196 -1.9802060 -1.9802060 -1.9788530 -1.9788530 -1.9787801 -1.9787801 -1.9769291 -1.9769291 -1.9756167 -1.9756167 -1.9744570 -1.9744570 -1.9730655 -1.9730655 -0.2096468 -0.2096468 -0.0304462 -0.0304462 0.2304665 0.2304665 0.3382706 0.3382706 0.4241200 0.4241200 0.4421187 0.4421187 0.5139666 0.5139666 0.5498795 0.5498795 0.6026343 0.6026343 0.6670991 0.6670991 0.7065404 0.7065404 0.8382037 0.8382037 0.9705921 0.9705921 1.1180662 1.1180662 1.1685771 1.1685771 1.2574217 1.2574217 1.3574447 1.3574447 1.5712770 1.5712770 1.6576856 1.6576856 1.8572414 1.8572414 1.8942376 1.8942376 1.9939528 1.9939528 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38106 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249702 -5.7249702 -3.2483254 -3.2483254 -3.2393153 -3.2393153 -3.2138997 -3.2138997 -1.9852601 -1.9852601 -1.9849509 -1.9849509 -1.9823183 -1.9823183 -1.9802102 -1.9802102 -1.9788516 -1.9788516 -1.9787788 -1.9787788 -1.9769293 -1.9769293 -1.9756184 -1.9756184 -1.9744572 -1.9744572 -1.9730656 -1.9730656 -0.2100196 -0.2100196 -0.0305523 -0.0305523 0.2308966 0.2308966 0.3380494 0.3380494 0.4242049 0.4242049 0.4422925 0.4422925 0.5138944 0.5138944 0.5498447 0.5498447 0.6027284 0.6027284 0.6671136 0.6671136 0.7067132 0.7067132 0.8383255 0.8383255 0.9703149 0.9703149 1.1180674 1.1180674 1.1689205 1.1689205 1.2579542 1.2579542 1.3580729 1.3580729 1.5713093 1.5713093 1.6572685 1.6572685 1.8570438 1.8570438 1.8946679 1.8946679 1.9940864 1.9940864 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38051 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249706 -5.7249706 -3.2483204 -3.2483204 -3.2393158 -3.2393158 -3.2139001 -3.2139001 -1.9852629 -1.9852629 -1.9849495 -1.9849495 -1.9823171 -1.9823171 -1.9802145 -1.9802145 -1.9788503 -1.9788503 -1.9787774 -1.9787774 -1.9769295 -1.9769295 -1.9756200 -1.9756200 -1.9744575 -1.9744575 -1.9730656 -1.9730656 -0.2103927 -0.2103927 -0.0306596 -0.0306596 0.2313278 0.2313278 0.3378286 0.3378286 0.4242876 0.4242876 0.4424678 0.4424678 0.5138226 0.5138226 0.5498102 0.5498102 0.6028227 0.6028227 0.6671282 0.6671282 0.7068872 0.7068872 0.8384468 0.8384468 0.9700378 0.9700378 1.1180694 1.1180694 1.1692667 1.1692667 1.2584881 1.2584881 1.3587010 1.3587010 1.5713427 1.5713427 1.6568521 1.6568521 1.8568403 1.8568403 1.8951033 1.8951033 1.9942184 1.9942184 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37996 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249710 -5.7249710 -3.2483154 -3.2483154 -3.2393164 -3.2393164 -3.2139006 -3.2139006 -1.9852657 -1.9852657 -1.9849479 -1.9849479 -1.9823159 -1.9823159 -1.9802187 -1.9802187 -1.9788490 -1.9788490 -1.9787760 -1.9787760 -1.9769297 -1.9769297 -1.9756217 -1.9756217 -1.9744578 -1.9744578 -1.9730657 -1.9730657 -0.2107661 -0.2107661 -0.0307680 -0.0307680 0.2317598 0.2317598 0.3376084 0.3376084 0.4243681 0.4243681 0.4426445 0.4426445 0.5137512 0.5137512 0.5497759 0.5497759 0.6029171 0.6029171 0.6671428 0.6671428 0.7070625 0.7070625 0.8385674 0.8385674 0.9697608 0.9697608 1.1180725 1.1180725 1.1696158 1.1696158 1.2590233 1.2590233 1.3593290 1.3593290 1.5713772 1.5713772 1.6564367 1.6564367 1.8566313 1.8566313 1.8955434 1.8955434 1.9943489 1.9943489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37941 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249714 -5.7249714 -3.2483104 -3.2483104 -3.2393169 -3.2393169 -3.2139010 -3.2139010 -1.9852686 -1.9852686 -1.9849464 -1.9849464 -1.9823147 -1.9823147 -1.9802230 -1.9802230 -1.9788476 -1.9788476 -1.9787746 -1.9787746 -1.9769300 -1.9769300 -1.9756233 -1.9756233 -1.9744580 -1.9744580 -1.9730658 -1.9730658 -0.2111396 -0.2111396 -0.0308775 -0.0308775 0.2321928 0.2321928 0.3373886 0.3373886 0.4244464 0.4244464 0.4428227 0.4428227 0.5136802 0.5136802 0.5497418 0.5497418 0.6030118 0.6030118 0.6671575 0.6671575 0.7072391 0.7072391 0.8386875 0.8386875 0.9694838 0.9694838 1.1180765 1.1180765 1.1699676 1.1699676 1.2595600 1.2595600 1.3599570 1.3599570 1.5714127 1.5714127 1.6560221 1.6560221 1.8564170 1.8564170 1.8959879 1.8959879 1.9944777 1.9944777 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37885 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249718 -5.7249718 -3.2483054 -3.2483054 -3.2393175 -3.2393175 -3.2139015 -3.2139015 -1.9852714 -1.9852714 -1.9849449 -1.9849449 -1.9823134 -1.9823134 -1.9802273 -1.9802273 -1.9788463 -1.9788463 -1.9787732 -1.9787732 -1.9769302 -1.9769302 -1.9756250 -1.9756250 -1.9744583 -1.9744583 -1.9730659 -1.9730659 -0.2115135 -0.2115135 -0.0309881 -0.0309881 0.2326265 0.2326265 0.3371695 0.3371695 0.4245226 0.4245226 0.4430021 0.4430021 0.5136096 0.5136096 0.5497079 0.5497079 0.6031066 0.6031066 0.6671723 0.6671723 0.7074170 0.7074170 0.8388070 0.8388070 0.9692071 0.9692071 1.1180816 1.1180816 1.1703221 1.1703221 1.2600979 1.2600979 1.3605849 1.3605849 1.5714494 1.5714494 1.6556084 1.6556084 1.8561977 1.8561977 1.8964366 1.8964366 1.9946047 1.9946047 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37830 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249722 -5.7249722 -3.2483003 -3.2483003 -3.2393180 -3.2393180 -3.2139019 -3.2139019 -1.9852743 -1.9852743 -1.9849434 -1.9849434 -1.9823122 -1.9823122 -1.9802317 -1.9802317 -1.9788449 -1.9788449 -1.9787717 -1.9787717 -1.9769304 -1.9769304 -1.9756267 -1.9756267 -1.9744585 -1.9744585 -1.9730660 -1.9730660 -0.2118875 -0.2118875 -0.0310998 -0.0310998 0.2330612 0.2330612 0.3369509 0.3369509 0.4245968 0.4245968 0.4431828 0.4431828 0.5135394 0.5135394 0.5496743 0.5496743 0.6032015 0.6032015 0.6671872 0.6671872 0.7075962 0.7075962 0.8389259 0.8389259 0.9689304 0.9689304 1.1180878 1.1180878 1.1706793 1.1706793 1.2606372 1.2606372 1.3612127 1.3612127 1.5714871 1.5714871 1.6551956 1.6551956 1.8559736 1.8559736 1.8968894 1.8968894 1.9947299 1.9947299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37775 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249726 -5.7249726 -3.2482952 -3.2482952 -3.2393186 -3.2393186 -3.2139024 -3.2139024 -1.9852772 -1.9852772 -1.9849419 -1.9849419 -1.9823109 -1.9823109 -1.9802360 -1.9802360 -1.9788436 -1.9788436 -1.9787703 -1.9787703 -1.9769306 -1.9769306 -1.9756283 -1.9756283 -1.9744588 -1.9744588 -1.9730660 -1.9730660 -0.2122617 -0.2122617 -0.0312126 -0.0312126 0.2334966 0.2334966 0.3367329 0.3367329 0.4246689 0.4246689 0.4433646 0.4433646 0.5134698 0.5134698 0.5496409 0.5496409 0.6032967 0.6032967 0.6672021 0.6672021 0.7077767 0.7077767 0.8390441 0.8390441 0.9686538 0.9686538 1.1180951 1.1180951 1.1710392 1.1710392 1.2611778 1.2611778 1.3618403 1.3618403 1.5715260 1.5715260 1.6547836 1.6547836 1.8557450 1.8557450 1.8973459 1.8973459 1.9948532 1.9948532 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37720 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249730 -5.7249730 -3.2482902 -3.2482902 -3.2393191 -3.2393191 -3.2139028 -3.2139028 -1.9852801 -1.9852801 -1.9849403 -1.9849403 -1.9823097 -1.9823097 -1.9802403 -1.9802403 -1.9788422 -1.9788422 -1.9787689 -1.9787689 -1.9769308 -1.9769308 -1.9756300 -1.9756300 -1.9744591 -1.9744591 -1.9730661 -1.9730661 -0.2126362 -0.2126362 -0.0313265 -0.0313265 0.2339327 0.2339327 0.3365156 0.3365156 0.4247391 0.4247391 0.4435475 0.4435475 0.5134007 0.5134007 0.5496077 0.5496077 0.6033919 0.6033919 0.6672172 0.6672172 0.7079585 0.7079585 0.8391617 0.8391617 0.9683774 0.9683774 1.1181036 1.1181036 1.1714018 1.1714018 1.2617196 1.2617196 1.3624679 1.3624679 1.5715660 1.5715660 1.6543726 1.6543726 1.8555120 1.8555120 1.8978060 1.8978060 1.9949745 1.9949745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37665 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249734 -5.7249734 -3.2482850 -3.2482850 -3.2393197 -3.2393197 -3.2139033 -3.2139033 -1.9852830 -1.9852830 -1.9849388 -1.9849388 -1.9823084 -1.9823084 -1.9802447 -1.9802447 -1.9788409 -1.9788409 -1.9787675 -1.9787675 -1.9769311 -1.9769311 -1.9756317 -1.9756317 -1.9744593 -1.9744593 -1.9730662 -1.9730662 -0.2130109 -0.2130109 -0.0314415 -0.0314415 0.2343696 0.2343696 0.3362990 0.3362990 0.4248074 0.4248074 0.4437314 0.4437314 0.5133321 0.5133321 0.5495748 0.5495748 0.6034874 0.6034874 0.6672323 0.6672323 0.7081416 0.7081416 0.8392787 0.8392787 0.9681011 0.9681011 1.1181133 1.1181133 1.1717670 1.1717670 1.2622626 1.2622626 1.3630953 1.3630953 1.5716071 1.5716071 1.6539625 1.6539625 1.8552748 1.8552748 1.8982695 1.8982695 1.9950937 1.9950937 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37610 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249738 -5.7249738 -3.2482799 -3.2482799 -3.2393202 -3.2393202 -3.2139038 -3.2139038 -1.9852859 -1.9852859 -1.9849373 -1.9849373 -1.9823072 -1.9823072 -1.9802491 -1.9802491 -1.9788395 -1.9788395 -1.9787660 -1.9787660 -1.9769313 -1.9769313 -1.9756334 -1.9756334 -1.9744596 -1.9744596 -1.9730663 -1.9730663 -0.2133857 -0.2133857 -0.0315576 -0.0315576 0.2348072 0.2348072 0.3360830 0.3360830 0.4248739 0.4248739 0.4439161 0.4439161 0.5132641 0.5132641 0.5495421 0.5495421 0.6035829 0.6035829 0.6672475 0.6672475 0.7083260 0.7083260 0.8393951 0.8393951 0.9678249 0.9678249 1.1181243 1.1181243 1.1721347 1.1721347 1.2628069 1.2628069 1.3637226 1.3637226 1.5716494 1.5716494 1.6535533 1.6535533 1.8550337 1.8550337 1.8987361 1.8987361 1.9952108 1.9952108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37555 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249742 -5.7249742 -3.2482748 -3.2482748 -3.2393208 -3.2393208 -3.2139042 -3.2139042 -1.9852889 -1.9852889 -1.9849357 -1.9849357 -1.9823059 -1.9823059 -1.9802535 -1.9802535 -1.9788381 -1.9788381 -1.9787646 -1.9787646 -1.9769315 -1.9769315 -1.9756351 -1.9756351 -1.9744599 -1.9744599 -1.9730664 -1.9730664 -0.2137607 -0.2137607 -0.0316748 -0.0316748 0.2352454 0.2352454 0.3358678 0.3358678 0.4249385 0.4249385 0.4441017 0.4441017 0.5131966 0.5131966 0.5495097 0.5495097 0.6036786 0.6036786 0.6672629 0.6672629 0.7085118 0.7085118 0.8395107 0.8395107 0.9675489 0.9675489 1.1181366 1.1181366 1.1725050 1.1725050 1.2633524 1.2633524 1.3643498 1.3643498 1.5716928 1.5716928 1.6531450 1.6531450 1.8547888 1.8547888 1.8992057 1.8992057 1.9953257 1.9953257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37500 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249746 -5.7249746 -3.2482696 -3.2482696 -3.2393214 -3.2393214 -3.2139047 -3.2139047 -1.9852918 -1.9852918 -1.9849342 -1.9849342 -1.9823046 -1.9823046 -1.9802579 -1.9802579 -1.9788368 -1.9788368 -1.9787631 -1.9787631 -1.9769318 -1.9769318 -1.9756368 -1.9756368 -1.9744601 -1.9744601 -1.9730665 -1.9730665 -0.2141359 -0.2141359 -0.0317930 -0.0317930 0.2356842 0.2356842 0.3356534 0.3356534 0.4250014 0.4250014 0.4442880 0.4442880 0.5131298 0.5131298 0.5494775 0.5494775 0.6037744 0.6037744 0.6672783 0.6672783 0.7086989 0.7086989 0.8396258 0.8396258 0.9672730 0.9672730 1.1181503 1.1181503 1.1728779 1.1728779 1.2638991 1.2638991 1.3649768 1.3649768 1.5717374 1.5717374 1.6527376 1.6527376 1.8545403 1.8545403 1.8996782 1.8996782 1.9954383 1.9954383 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37445 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249750 -5.7249750 -3.2482644 -3.2482644 -3.2393219 -3.2393219 -3.2139052 -3.2139052 -1.9852948 -1.9852948 -1.9849326 -1.9849326 -1.9823034 -1.9823034 -1.9802624 -1.9802624 -1.9788354 -1.9788354 -1.9787617 -1.9787617 -1.9769320 -1.9769320 -1.9756385 -1.9756385 -1.9744604 -1.9744604 -1.9730665 -1.9730665 -0.2145113 -0.2145113 -0.0319123 -0.0319123 0.2361236 0.2361236 0.3354398 0.3354398 0.4250626 0.4250626 0.4444750 0.4444750 0.5130637 0.5130637 0.5494455 0.5494455 0.6038703 0.6038703 0.6672938 0.6672938 0.7088873 0.7088873 0.8397401 0.8397401 0.9669972 0.9669972 1.1181654 1.1181654 1.1732532 1.1732532 1.2644469 1.2644469 1.3656036 1.3656036 1.5717832 1.5717832 1.6523312 1.6523312 1.8542884 1.8542884 1.9001533 1.9001533 1.9955485 1.9955485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37390 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249754 -5.7249754 -3.2482592 -3.2482592 -3.2393225 -3.2393225 -3.2139056 -3.2139056 -1.9852977 -1.9852977 -1.9849310 -1.9849310 -1.9823021 -1.9823021 -1.9802668 -1.9802668 -1.9788340 -1.9788340 -1.9787602 -1.9787602 -1.9769322 -1.9769322 -1.9756402 -1.9756402 -1.9744607 -1.9744607 -1.9730666 -1.9730666 -0.2148869 -0.2148869 -0.0320327 -0.0320327 0.2365635 0.2365635 0.3352270 0.3352270 0.4251221 0.4251221 0.4446626 0.4446626 0.5129982 0.5129982 0.5494138 0.5494138 0.6039663 0.6039663 0.6673094 0.6673094 0.7090771 0.7090771 0.8398537 0.8398537 0.9667215 0.9667215 1.1181819 1.1181819 1.1736310 1.1736310 1.2649959 1.2649959 1.3662304 1.3662304 1.5718301 1.5718301 1.6519257 1.6519257 1.8540332 1.8540332 1.9006309 1.9006309 1.9956562 1.9956562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37335 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249758 -5.7249758 -3.2482540 -3.2482540 -3.2393231 -3.2393231 -3.2139061 -3.2139061 -1.9853007 -1.9853007 -1.9849294 -1.9849294 -1.9823008 -1.9823008 -1.9802713 -1.9802713 -1.9788326 -1.9788326 -1.9787587 -1.9787587 -1.9769324 -1.9769324 -1.9756419 -1.9756419 -1.9744609 -1.9744609 -1.9730667 -1.9730667 -0.2152626 -0.2152626 -0.0321541 -0.0321541 0.2370039 0.2370039 0.3350150 0.3350150 0.4251800 0.4251800 0.4448506 0.4448506 0.5129335 0.5129335 0.5493824 0.5493824 0.6040624 0.6040624 0.6673252 0.6673252 0.7092683 0.7092683 0.8399667 0.8399667 0.9664461 0.9664461 1.1181999 1.1181999 1.1740113 1.1740113 1.2655460 1.2655460 1.3668569 1.3668569 1.5718782 1.5718782 1.6515211 1.6515211 1.8537749 1.8537749 1.9011109 1.9011109 1.9957613 1.9957613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37280 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249761 -5.7249761 -3.2482480 -3.2482480 -3.2393234 -3.2393234 -3.2139064 -3.2139064 -1.9852996 -1.9852996 -1.9849110 -1.9849110 -1.9822809 -1.9822809 -1.9802577 -1.9802577 -1.9788155 -1.9788155 -1.9787442 -1.9787442 -1.9769316 -1.9769316 -1.9756367 -1.9756367 -1.9744609 -1.9744609 -1.9730601 -1.9730601 -0.2156384 -0.2156384 -0.0322762 -0.0322762 0.2374457 0.2374457 0.3348049 0.3348049 0.4252380 0.4252380 0.4450394 0.4450394 0.5128729 0.5128729 0.5493535 0.5493535 0.6041599 0.6041599 0.6673427 0.6673427 0.7094661 0.7094661 0.8400813 0.8400813 0.9661716 0.9661716 1.1182199 1.1182199 1.1743953 1.1743953 1.2660975 1.2660975 1.3674840 1.3674840 1.5719291 1.5719291 1.6511178 1.6511178 1.8535163 1.8535163 1.9015960 1.9015960 1.9958658 1.9958658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37225 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249765 -5.7249765 -3.2482428 -3.2482428 -3.2393240 -3.2393240 -3.2139069 -3.2139069 -1.9853026 -1.9853026 -1.9849094 -1.9849094 -1.9822797 -1.9822797 -1.9802622 -1.9802622 -1.9788142 -1.9788142 -1.9787428 -1.9787428 -1.9769318 -1.9769318 -1.9756384 -1.9756384 -1.9744612 -1.9744612 -1.9730602 -1.9730602 -0.2160144 -0.2160144 -0.0323997 -0.0323997 0.2378870 0.2378870 0.3345948 0.3345948 0.4252928 0.4252928 0.4452282 0.4452282 0.5128096 0.5128096 0.5493226 0.5493226 0.6042562 0.6042562 0.6673587 0.6673587 0.7096599 0.7096599 0.8401928 0.8401928 0.9658964 0.9658964 1.1182410 1.1182410 1.1747803 1.1747803 1.2666497 1.2666497 1.3681102 1.3681102 1.5719796 1.5719796 1.6507151 1.6507151 1.8532521 1.8532521 1.9020804 1.9020804 1.9959656 1.9959656 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37170 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249770 -5.7249770 -3.2482375 -3.2482375 -3.2393245 -3.2393245 -3.2139073 -3.2139073 -1.9853056 -1.9853056 -1.9849079 -1.9849079 -1.9822784 -1.9822784 -1.9802667 -1.9802667 -1.9788128 -1.9788128 -1.9787413 -1.9787413 -1.9769320 -1.9769320 -1.9756402 -1.9756402 -1.9744614 -1.9744614 -1.9730603 -1.9730603 -0.2163905 -0.2163905 -0.0325243 -0.0325243 0.2383286 0.2383286 0.3343856 0.3343856 0.4253462 0.4253462 0.4454173 0.4454173 0.5127472 0.5127472 0.5492919 0.5492919 0.6043525 0.6043525 0.6673748 0.6673748 0.7098551 0.7098551 0.8403036 0.8403036 0.9656214 0.9656214 1.1182636 1.1182636 1.1751677 1.1751677 1.2672031 1.2672031 1.3687361 1.3687361 1.5720313 1.5720313 1.6503134 1.6503134 1.8529853 1.8529853 1.9025667 1.9025667 1.9960625 1.9960625 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37115 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249774 -5.7249774 -3.2482322 -3.2482322 -3.2393251 -3.2393251 -3.2139078 -3.2139078 -1.9853087 -1.9853087 -1.9849063 -1.9849063 -1.9822772 -1.9822772 -1.9802712 -1.9802712 -1.9788115 -1.9788115 -1.9787398 -1.9787398 -1.9769323 -1.9769323 -1.9756419 -1.9756419 -1.9744617 -1.9744617 -1.9730604 -1.9730604 -0.2167667 -0.2167667 -0.0326499 -0.0326499 0.2387706 0.2387706 0.3341775 0.3341775 0.4253981 0.4253981 0.4456065 0.4456065 0.5126855 0.5126855 0.5492615 0.5492615 0.6044490 0.6044490 0.6673909 0.6673909 0.7100518 0.7100518 0.8404136 0.8404136 0.9653464 0.9653464 1.1182879 1.1182879 1.1755575 1.1755575 1.2677574 1.2677574 1.3693619 1.3693619 1.5720843 1.5720843 1.6499127 1.6499127 1.8527158 1.8527158 1.9030549 1.9030549 1.9961565 1.9961565 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37059 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249778 -5.7249778 -3.2482269 -3.2482269 -3.2393257 -3.2393257 -3.2139083 -3.2139083 -1.9853117 -1.9853117 -1.9849048 -1.9849048 -1.9822759 -1.9822759 -1.9802758 -1.9802758 -1.9788101 -1.9788101 -1.9787383 -1.9787383 -1.9769325 -1.9769325 -1.9756437 -1.9756437 -1.9744620 -1.9744620 -1.9730606 -1.9730606 -0.2171431 -0.2171431 -0.0327765 -0.0327765 0.2392129 0.2392129 0.3339705 0.3339705 0.4254487 0.4254487 0.4457959 0.4457959 0.5126248 0.5126248 0.5492313 0.5492313 0.6045454 0.6045454 0.6674073 0.6674073 0.7102498 0.7102498 0.8405229 0.8405229 0.9650717 0.9650717 1.1183139 1.1183139 1.1759495 1.1759495 1.2683128 1.2683128 1.3699875 1.3699875 1.5721385 1.5721385 1.6495130 1.6495130 1.8524439 1.8524439 1.9035448 1.9035448 1.9962476 1.9962476 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37004 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249782 -5.7249782 -3.2482216 -3.2482216 -3.2393263 -3.2393263 -3.2139088 -3.2139088 -1.9853147 -1.9853147 -1.9849032 -1.9849032 -1.9822746 -1.9822746 -1.9802804 -1.9802804 -1.9788087 -1.9788087 -1.9787368 -1.9787368 -1.9769327 -1.9769327 -1.9756454 -1.9756454 -1.9744623 -1.9744623 -1.9730607 -1.9730607 -0.2175196 -0.2175196 -0.0329041 -0.0329041 0.2396554 0.2396554 0.3337645 0.3337645 0.4254978 0.4254978 0.4459853 0.4459853 0.5125649 0.5125649 0.5492014 0.5492014 0.6046420 0.6046420 0.6674237 0.6674237 0.7104492 0.7104492 0.8406314 0.8406314 0.9647971 0.9647971 1.1183416 1.1183416 1.1763438 1.1763438 1.2688692 1.2688692 1.3706129 1.3706129 1.5721939 1.5721939 1.6491142 1.6491142 1.8521697 1.8521697 1.9040363 1.9040363 1.9963355 1.9963355 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36949 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249786 -5.7249786 -3.2482162 -3.2482162 -3.2393268 -3.2393268 -3.2139092 -3.2139092 -1.9853178 -1.9853178 -1.9849016 -1.9849016 -1.9822733 -1.9822733 -1.9802849 -1.9802849 -1.9788074 -1.9788074 -1.9787353 -1.9787353 -1.9769330 -1.9769330 -1.9756472 -1.9756472 -1.9744625 -1.9744625 -1.9730608 -1.9730608 -0.2178962 -0.2178962 -0.0330328 -0.0330328 0.2400981 0.2400981 0.3335596 0.3335596 0.4255457 0.4255457 0.4461747 0.4461747 0.5125059 0.5125059 0.5491718 0.5491718 0.6047385 0.6047385 0.6674403 0.6674403 0.7106500 0.7106500 0.8407391 0.8407391 0.9645226 0.9645226 1.1183710 1.1183710 1.1767404 1.1767404 1.2694266 1.2694266 1.3712381 1.3712381 1.5722506 1.5722506 1.6487165 1.6487165 1.8518931 1.8518931 1.9045293 1.9045293 1.9964202 1.9964202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36894 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249790 -5.7249790 -3.2482109 -3.2482109 -3.2393274 -3.2393274 -3.2139097 -3.2139097 -1.9853209 -1.9853209 -1.9849000 -1.9849000 -1.9822721 -1.9822721 -1.9802895 -1.9802895 -1.9788060 -1.9788060 -1.9787338 -1.9787338 -1.9769332 -1.9769332 -1.9756489 -1.9756489 -1.9744628 -1.9744628 -1.9730609 -1.9730609 -0.2182729 -0.2182729 -0.0331624 -0.0331624 0.2405409 0.2405409 0.3333560 0.3333560 0.4255923 0.4255923 0.4463640 0.4463640 0.5124478 0.5124478 0.5491424 0.5491424 0.6048352 0.6048352 0.6674570 0.6674570 0.7108522 0.7108522 0.8408461 0.8408461 0.9642483 0.9642483 1.1184022 1.1184022 1.1771393 1.1771393 1.2699849 1.2699849 1.3718630 1.3718630 1.5723085 1.5723085 1.6483198 1.6483198 1.8516145 1.8516145 1.9050238 1.9050238 1.9965017 1.9965017 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36839 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249795 -5.7249795 -3.2482055 -3.2482055 -3.2393280 -3.2393280 -3.2139102 -3.2139102 -1.9853239 -1.9853239 -1.9848985 -1.9848985 -1.9822708 -1.9822708 -1.9802941 -1.9802941 -1.9788046 -1.9788046 -1.9787322 -1.9787322 -1.9769334 -1.9769334 -1.9756507 -1.9756507 -1.9744631 -1.9744631 -1.9730610 -1.9730610 -0.2186497 -0.2186497 -0.0332931 -0.0332931 0.2409838 0.2409838 0.3331535 0.3331535 0.4256377 0.4256377 0.4465530 0.4465530 0.5123908 0.5123908 0.5491132 0.5491132 0.6049318 0.6049318 0.6674738 0.6674738 0.7110559 0.7110559 0.8409523 0.8409523 0.9639742 0.9639742 1.1184352 1.1184352 1.1775403 1.1775403 1.2705442 1.2705442 1.3724877 1.3724877 1.5723677 1.5723677 1.6479240 1.6479240 1.8513338 1.8513338 1.9055196 1.9055196 1.9965797 1.9965797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36784 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249799 -5.7249799 -3.2482001 -3.2482001 -3.2393286 -3.2393286 -3.2139107 -3.2139107 -1.9853270 -1.9853270 -1.9848969 -1.9848969 -1.9822695 -1.9822695 -1.9802988 -1.9802988 -1.9788032 -1.9788032 -1.9787307 -1.9787307 -1.9769337 -1.9769337 -1.9756525 -1.9756525 -1.9744633 -1.9744633 -1.9730611 -1.9730611 -0.2190266 -0.2190266 -0.0334247 -0.0334247 0.2414268 0.2414268 0.3329523 0.3329523 0.4256819 0.4256819 0.4467419 0.4467419 0.5123347 0.5123347 0.5490844 0.5490844 0.6050285 0.6050285 0.6674908 0.6674908 0.7112610 0.7112610 0.8410577 0.8410577 0.9637002 0.9637002 1.1184701 1.1184701 1.1779435 1.1779435 1.2711044 1.2711044 1.3731121 1.3731121 1.5724281 1.5724281 1.6475293 1.6475293 1.8510511 1.8510511 1.9060167 1.9060167 1.9966543 1.9966543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36729 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249803 -5.7249803 -3.2481947 -3.2481947 -3.2393292 -3.2393292 -3.2139112 -3.2139112 -1.9853301 -1.9853301 -1.9848953 -1.9848953 -1.9822682 -1.9822682 -1.9803034 -1.9803034 -1.9788019 -1.9788019 -1.9787292 -1.9787292 -1.9769339 -1.9769339 -1.9756542 -1.9756542 -1.9744636 -1.9744636 -1.9730612 -1.9730612 -0.2194035 -0.2194035 -0.0335574 -0.0335574 0.2418698 0.2418698 0.3327524 0.3327524 0.4257250 0.4257250 0.4469304 0.4469304 0.5122797 0.5122797 0.5490558 0.5490558 0.6051252 0.6051252 0.6675079 0.6675079 0.7114675 0.7114675 0.8411623 0.8411623 0.9634264 0.9634264 1.1185068 1.1185068 1.1783489 1.1783489 1.2716655 1.2716655 1.3737363 1.3737363 1.5724898 1.5724898 1.6471357 1.6471357 1.8507665 1.8507665 1.9065149 1.9065149 1.9967253 1.9967253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36674 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249807 -5.7249807 -3.2481893 -3.2481893 -3.2393298 -3.2393298 -3.2139117 -3.2139117 -1.9853332 -1.9853332 -1.9848937 -1.9848937 -1.9822669 -1.9822669 -1.9803081 -1.9803081 -1.9788005 -1.9788005 -1.9787276 -1.9787276 -1.9769342 -1.9769342 -1.9756560 -1.9756560 -1.9744639 -1.9744639 -1.9730613 -1.9730613 -0.2197806 -0.2197806 -0.0336910 -0.0336910 0.2423127 0.2423127 0.3325538 0.3325538 0.4257669 0.4257669 0.4471185 0.4471185 0.5122258 0.5122258 0.5490274 0.5490274 0.6052219 0.6052219 0.6675251 0.6675251 0.7116754 0.7116754 0.8412661 0.8412661 0.9631528 0.9631528 1.1185455 1.1185455 1.1787564 1.1787564 1.2722275 1.2722275 1.3743603 1.3743603 1.5725528 1.5725528 1.6467431 1.6467431 1.8504802 1.8504802 1.9070141 1.9070141 1.9967927 1.9967927 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36619 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249812 -5.7249812 -3.2481838 -3.2481838 -3.2393304 -3.2393304 -3.2139121 -3.2139121 -1.9853363 -1.9853363 -1.9848921 -1.9848921 -1.9822656 -1.9822656 -1.9803127 -1.9803127 -1.9787991 -1.9787991 -1.9787261 -1.9787261 -1.9769344 -1.9769344 -1.9756578 -1.9756578 -1.9744642 -1.9744642 -1.9730614 -1.9730614 -0.2201577 -0.2201577 -0.0338256 -0.0338256 0.2427555 0.2427555 0.3323567 0.3323567 0.4258077 0.4258077 0.4473061 0.4473061 0.5121729 0.5121729 0.5489994 0.5489994 0.6053186 0.6053186 0.6675425 0.6675425 0.7118848 0.7118848 0.8413690 0.8413690 0.9628793 0.9628793 1.1185861 1.1185861 1.1791660 1.1791660 1.2727904 1.2727904 1.3749840 1.3749840 1.5726171 1.5726171 1.6463515 1.6463515 1.8501921 1.8501921 1.9075144 1.9075144 1.9968562 1.9968562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36564 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249816 -5.7249816 -3.2481784 -3.2481784 -3.2393310 -3.2393310 -3.2139126 -3.2139126 -1.9853394 -1.9853394 -1.9848905 -1.9848905 -1.9822643 -1.9822643 -1.9803174 -1.9803174 -1.9787977 -1.9787977 -1.9787245 -1.9787245 -1.9769346 -1.9769346 -1.9756596 -1.9756596 -1.9744644 -1.9744644 -1.9730615 -1.9730615 -0.2205348 -0.2205348 -0.0339612 -0.0339612 0.2431982 0.2431982 0.3321609 0.3321609 0.4258475 0.4258475 0.4474932 0.4474932 0.5121212 0.5121212 0.5489716 0.5489716 0.6054154 0.6054154 0.6675600 0.6675600 0.7120957 0.7120957 0.8414711 0.8414711 0.9626060 0.9626060 1.1186286 1.1186286 1.1795777 1.1795777 1.2733541 1.2733541 1.3756074 1.3756074 1.5726827 1.5726827 1.6459610 1.6459610 1.8499025 1.8499025 1.9080156 1.9080156 1.9969159 1.9969159 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36509 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249820 -5.7249820 -3.2481729 -3.2481729 -3.2393315 -3.2393315 -3.2139131 -3.2139131 -1.9853426 -1.9853426 -1.9848888 -1.9848888 -1.9822629 -1.9822629 -1.9803221 -1.9803221 -1.9787963 -1.9787963 -1.9787230 -1.9787230 -1.9769349 -1.9769349 -1.9756614 -1.9756614 -1.9744647 -1.9744647 -1.9730616 -1.9730616 -0.2209121 -0.2209121 -0.0340977 -0.0340977 0.2436406 0.2436406 0.3319667 0.3319667 0.4258863 0.4258863 0.4476797 0.4476797 0.5120707 0.5120707 0.5489440 0.5489440 0.6055121 0.6055121 0.6675777 0.6675777 0.7123080 0.7123080 0.8415724 0.8415724 0.9623328 0.9623328 1.1186732 1.1186732 1.1799915 1.1799915 1.2739187 1.2739187 1.3762305 1.3762305 1.5727496 1.5727496 1.6455715 1.6455715 1.8496112 1.8496112 1.9085176 1.9085176 1.9969716 1.9969716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36454 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249824 -5.7249824 -3.2481674 -3.2481674 -3.2393321 -3.2393321 -3.2139136 -3.2139136 -1.9853457 -1.9853457 -1.9848872 -1.9848872 -1.9822616 -1.9822616 -1.9803268 -1.9803268 -1.9787949 -1.9787949 -1.9787214 -1.9787214 -1.9769351 -1.9769351 -1.9756632 -1.9756632 -1.9744650 -1.9744650 -1.9730617 -1.9730617 -0.2212894 -0.2212894 -0.0342352 -0.0342352 0.2440828 0.2440828 0.3317740 0.3317740 0.4259241 0.4259241 0.4478655 0.4478655 0.5120213 0.5120213 0.5489167 0.5489167 0.6056088 0.6056088 0.6675956 0.6675956 0.7125218 0.7125218 0.8416729 0.8416729 0.9620598 0.9620598 1.1187199 1.1187199 1.1804073 1.1804073 1.2744840 1.2744840 1.3768534 1.3768534 1.5728177 1.5728177 1.6451832 1.6451832 1.8493185 1.8493185 1.9090204 1.9090204 1.9970232 1.9970232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36399 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249829 -5.7249829 -3.2481619 -3.2481619 -3.2393327 -3.2393327 -3.2139141 -3.2139141 -1.9853489 -1.9853489 -1.9848856 -1.9848856 -1.9822603 -1.9822603 -1.9803316 -1.9803316 -1.9787935 -1.9787935 -1.9787198 -1.9787198 -1.9769354 -1.9769354 -1.9756650 -1.9756650 -1.9744653 -1.9744653 -1.9730618 -1.9730618 -0.2216667 -0.2216667 -0.0343737 -0.0343737 0.2445246 0.2445246 0.3315828 0.3315828 0.4259609 0.4259609 0.4480506 0.4480506 0.5119732 0.5119732 0.5488897 0.5488897 0.6057055 0.6057055 0.6676136 0.6676136 0.7127370 0.7127370 0.8417724 0.8417724 0.9617870 0.9617870 1.1187686 1.1187686 1.1808251 1.1808251 1.2750502 1.2750502 1.3774759 1.3774759 1.5728872 1.5728872 1.6447959 1.6447959 1.8490244 1.8490244 1.9095239 1.9095239 1.9970705 1.9970705 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36344 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249833 -5.7249833 -3.2481564 -3.2481564 -3.2393333 -3.2393333 -3.2139146 -3.2139146 -1.9853521 -1.9853521 -1.9848840 -1.9848840 -1.9822590 -1.9822590 -1.9803363 -1.9803363 -1.9787920 -1.9787920 -1.9787182 -1.9787182 -1.9769356 -1.9769356 -1.9756668 -1.9756668 -1.9744655 -1.9744655 -1.9730619 -1.9730619 -0.2220440 -0.2220440 -0.0345130 -0.0345130 0.2449661 0.2449661 0.3313934 0.3313934 0.4259969 0.4259969 0.4482349 0.4482349 0.5119263 0.5119263 0.5488630 0.5488630 0.6058021 0.6058021 0.6676317 0.6676317 0.7129538 0.7129538 0.8418711 0.8418711 0.9615144 0.9615144 1.1188194 1.1188194 1.1812449 1.1812449 1.2756172 1.2756172 1.3780982 1.3780982 1.5729580 1.5729580 1.6444097 1.6444097 1.8487289 1.8487289 1.9100280 1.9100280 1.9971136 1.9971136 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36289 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249837 -5.7249837 -3.2481508 -3.2481508 -3.2393339 -3.2393339 -3.2139151 -3.2139151 -1.9853552 -1.9853552 -1.9848823 -1.9848823 -1.9822576 -1.9822576 -1.9803411 -1.9803411 -1.9787906 -1.9787906 -1.9787167 -1.9787167 -1.9769358 -1.9769358 -1.9756686 -1.9756686 -1.9744658 -1.9744658 -1.9730620 -1.9730620 -0.2224214 -0.2224214 -0.0346534 -0.0346534 0.2454071 0.2454071 0.3312056 0.3312056 0.4260319 0.4260319 0.4484184 0.4484184 0.5118807 0.5118807 0.5488365 0.5488365 0.6058988 0.6058988 0.6676501 0.6676501 0.7131720 0.7131720 0.8419690 0.8419690 0.9612419 0.9612419 1.1188723 1.1188723 1.1816667 1.1816667 1.2761849 1.2761849 1.3787201 1.3787201 1.5730302 1.5730302 1.6440246 1.6440246 1.8484321 1.8484321 1.9105328 1.9105328 1.9971523 1.9971523 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36233 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249842 -5.7249842 -3.2481453 -3.2481453 -3.2393346 -3.2393346 -3.2139156 -3.2139156 -1.9853584 -1.9853584 -1.9848807 -1.9848807 -1.9822563 -1.9822563 -1.9803458 -1.9803458 -1.9787892 -1.9787892 -1.9787151 -1.9787151 -1.9769361 -1.9769361 -1.9756704 -1.9756704 -1.9744661 -1.9744661 -1.9730621 -1.9730621 -0.2227989 -0.2227989 -0.0347946 -0.0347946 0.2458475 0.2458475 0.3310195 0.3310195 0.4260661 0.4260661 0.4486009 0.4486009 0.5118364 0.5118364 0.5488103 0.5488103 0.6059954 0.6059954 0.6676686 0.6676686 0.7133917 0.7133917 0.8420659 0.8420659 0.9609696 0.9609696 1.1189274 1.1189274 1.1820905 1.1820905 1.2767534 1.2767534 1.3793418 1.3793418 1.5731036 1.5731036 1.6436407 1.6436407 1.8481341 1.8481341 1.9110380 1.9110380 1.9971864 1.9971864 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36178 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249846 -5.7249846 -3.2481397 -3.2481397 -3.2393352 -3.2393352 -3.2139161 -3.2139161 -1.9853616 -1.9853616 -1.9848790 -1.9848790 -1.9822549 -1.9822549 -1.9803506 -1.9803506 -1.9787878 -1.9787878 -1.9787135 -1.9787135 -1.9769363 -1.9769363 -1.9756722 -1.9756722 -1.9744664 -1.9744664 -1.9730622 -1.9730622 -0.2231763 -0.2231763 -0.0349368 -0.0349368 0.2462874 0.2462874 0.3308353 0.3308353 0.4260994 0.4260994 0.4487824 0.4487824 0.5117935 0.5117935 0.5487843 0.5487843 0.6060920 0.6060920 0.6676872 0.6676872 0.7136130 0.7136130 0.8421620 0.8421620 0.9606975 0.9606975 1.1189847 1.1189847 1.1825162 1.1825162 1.2773226 1.2773226 1.3799631 1.3799631 1.5731784 1.5731784 1.6432579 1.6432579 1.8478349 1.8478349 1.9115438 1.9115438 1.9972159 1.9972159 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36123 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249850 -5.7249850 -3.2481341 -3.2481341 -3.2393358 -3.2393358 -3.2139166 -3.2139166 -1.9853648 -1.9853648 -1.9848774 -1.9848774 -1.9822536 -1.9822536 -1.9803554 -1.9803554 -1.9787863 -1.9787863 -1.9787119 -1.9787119 -1.9769366 -1.9769366 -1.9756740 -1.9756740 -1.9744666 -1.9744666 -1.9730623 -1.9730623 -0.2235538 -0.2235538 -0.0350799 -0.0350799 0.2467267 0.2467267 0.3306529 0.3306529 0.4261319 0.4261319 0.4489629 0.4489629 0.5117520 0.5117520 0.5487586 0.5487586 0.6061885 0.6061885 0.6677061 0.6677061 0.7138357 0.7138357 0.8422572 0.8422572 0.9604255 0.9604255 1.1190442 1.1190442 1.1829438 1.1829438 1.2778925 1.2778925 1.3805841 1.3805841 1.5732545 1.5732545 1.6428762 1.6428762 1.8475346 1.8475346 1.9120499 1.9120499 1.9972407 1.9972407 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36068 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249855 -5.7249855 -3.2481285 -3.2481285 -3.2393364 -3.2393364 -3.2139171 -3.2139171 -1.9853680 -1.9853680 -1.9848757 -1.9848757 -1.9822522 -1.9822522 -1.9803602 -1.9803602 -1.9787849 -1.9787849 -1.9787103 -1.9787103 -1.9769368 -1.9769368 -1.9756759 -1.9756759 -1.9744669 -1.9744669 -1.9730624 -1.9730624 -0.2239312 -0.2239312 -0.0352239 -0.0352239 0.2471653 0.2471653 0.3304725 0.3304725 0.4261637 0.4261637 0.4491423 0.4491423 0.5117118 0.5117118 0.5487332 0.5487332 0.6062849 0.6062849 0.6677251 0.6677251 0.7140600 0.7140600 0.8423515 0.8423515 0.9601537 0.9601537 1.1191059 1.1191059 1.1833732 1.1833732 1.2784631 1.2784631 1.3812047 1.3812047 1.5733320 1.5733320 1.6424957 1.6424957 1.8472332 1.8472332 1.9125564 1.9125564 1.9972605 1.9972605 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36013 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249859 -5.7249859 -3.2481229 -3.2481229 -3.2393370 -3.2393370 -3.2139176 -3.2139176 -1.9853713 -1.9853713 -1.9848740 -1.9848740 -1.9822509 -1.9822509 -1.9803651 -1.9803651 -1.9787835 -1.9787835 -1.9787086 -1.9787086 -1.9769370 -1.9769370 -1.9756777 -1.9756777 -1.9744672 -1.9744672 -1.9730625 -1.9730625 -0.2243087 -0.2243087 -0.0353688 -0.0353688 0.2476031 0.2476031 0.3302940 0.3302940 0.4261946 0.4261946 0.4493206 0.4493206 0.5116731 0.5116731 0.5487081 0.5487081 0.6063813 0.6063813 0.6677443 0.6677443 0.7142858 0.7142858 0.8424448 0.8424448 0.9598821 0.9598821 1.1191699 1.1191699 1.1838046 1.1838046 1.2790344 1.2790344 1.3818250 1.3818250 1.5734108 1.5734108 1.6421164 1.6421164 1.8469308 1.8469308 1.9130632 1.9130632 1.9972754 1.9972754 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35958 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249864 -5.7249864 -3.2481173 -3.2481173 -3.2393376 -3.2393376 -3.2139181 -3.2139181 -1.9853745 -1.9853745 -1.9848724 -1.9848724 -1.9822495 -1.9822495 -1.9803699 -1.9803699 -1.9787820 -1.9787820 -1.9787070 -1.9787070 -1.9769373 -1.9769373 -1.9756795 -1.9756795 -1.9744675 -1.9744675 -1.9730626 -1.9730626 -0.2246862 -0.2246862 -0.0355147 -0.0355147 0.2480400 0.2480400 0.3301176 0.3301176 0.4262249 0.4262249 0.4494976 0.4494976 0.5116359 0.5116359 0.5486832 0.5486832 0.6064777 0.6064777 0.6677636 0.6677636 0.7145131 0.7145131 0.8425373 0.8425373 0.9596107 0.9596107 1.1192362 1.1192362 1.1842378 1.1842378 1.2796064 1.2796064 1.3824450 1.3824450 1.5734910 1.5734910 1.6417382 1.6417382 1.8466275 1.8466275 1.9135703 1.9135703 1.9972852 1.9972852 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35903 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249868 -5.7249868 -3.2481116 -3.2481116 -3.2393382 -3.2393382 -3.2139186 -3.2139186 -1.9853778 -1.9853778 -1.9848707 -1.9848707 -1.9822482 -1.9822482 -1.9803748 -1.9803748 -1.9787806 -1.9787806 -1.9787054 -1.9787054 -1.9769375 -1.9769375 -1.9756814 -1.9756814 -1.9744677 -1.9744677 -1.9730627 -1.9730627 -0.2250636 -0.2250636 -0.0356614 -0.0356614 0.2484761 0.2484761 0.3299433 0.3299433 0.4262544 0.4262544 0.4496733 0.4496733 0.5116002 0.5116002 0.5486585 0.5486585 0.6065740 0.6065740 0.6677832 0.6677832 0.7147420 0.7147420 0.8426288 0.8426288 0.9593394 0.9593394 1.1193048 1.1193048 1.1846728 1.1846728 1.2801790 1.2801790 1.3830646 1.3830646 1.5735725 1.5735725 1.6413612 1.6413612 1.8463232 1.8463232 1.9140776 1.9140776 1.9972898 1.9972898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35848 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249873 -5.7249873 -3.2481059 -3.2481059 -3.2393388 -3.2393388 -3.2139191 -3.2139191 -1.9853810 -1.9853810 -1.9848690 -1.9848690 -1.9822468 -1.9822468 -1.9803796 -1.9803796 -1.9787791 -1.9787791 -1.9787038 -1.9787038 -1.9769378 -1.9769378 -1.9756832 -1.9756832 -1.9744680 -1.9744680 -1.9730628 -1.9730628 -0.2254411 -0.2254411 -0.0358090 -0.0358090 0.2489111 0.2489111 0.3297711 0.3297711 0.4262832 0.4262832 0.4498477 0.4498477 0.5115660 0.5115660 0.5486342 0.5486342 0.6066701 0.6066701 0.6678029 0.6678029 0.7149724 0.7149724 0.8427194 0.8427194 0.9590683 0.9590683 1.1193757 1.1193757 1.1851097 1.1851097 1.2807522 1.2807522 1.3836838 1.3836838 1.5736553 1.5736553 1.6409854 1.6409854 1.8460180 1.8460180 1.9145850 1.9145850 1.9972891 1.9972891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35793 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249877 -5.7249877 -3.2481002 -3.2481002 -3.2393394 -3.2393394 -3.2139197 -3.2139197 -1.9853843 -1.9853843 -1.9848673 -1.9848673 -1.9822454 -1.9822454 -1.9803845 -1.9803845 -1.9787777 -1.9787777 -1.9787021 -1.9787021 -1.9769380 -1.9769380 -1.9756850 -1.9756850 -1.9744683 -1.9744683 -1.9730629 -1.9730629 -0.2258185 -0.2258185 -0.0359574 -0.0359574 0.2493451 0.2493451 0.3296012 0.3296012 0.4263114 0.4263114 0.4500208 0.4500208 0.5115334 0.5115334 0.5486101 0.5486101 0.6067663 0.6067663 0.6678229 0.6678229 0.7152044 0.7152044 0.8428090 0.8428090 0.9587974 0.9587974 1.1194490 1.1194490 1.1855483 1.1855483 1.2813261 1.2813261 1.3843027 1.3843027 1.5737395 1.5737395 1.6406109 1.6406109 1.8457121 1.8457121 1.9150926 1.9150926 1.9972828 1.9972828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35738 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249881 -5.7249881 -3.2480945 -3.2480945 -3.2393401 -3.2393401 -3.2139202 -3.2139202 -1.9853876 -1.9853876 -1.9848656 -1.9848656 -1.9822440 -1.9822440 -1.9803894 -1.9803894 -1.9787762 -1.9787762 -1.9787005 -1.9787005 -1.9769383 -1.9769383 -1.9756869 -1.9756869 -1.9744686 -1.9744686 -1.9730630 -1.9730630 -0.2261959 -0.2261959 -0.0361068 -0.0361068 0.2497780 0.2497780 0.3294336 0.3294336 0.4263390 0.4263390 0.4501924 0.4501924 0.5115023 0.5115023 0.5485862 0.5485862 0.6068623 0.6068623 0.6678430 0.6678430 0.7154380 0.7154380 0.8428977 0.8428977 0.9585267 0.9585267 1.1195247 1.1195247 1.1859887 1.1859887 1.2819005 1.2819005 1.3849212 1.3849212 1.5738251 1.5738251 1.6402375 1.6402375 1.8454053 1.8454053 1.9156003 1.9156003 1.9972710 1.9972710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35683 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249886 -5.7249886 -3.2480888 -3.2480888 -3.2393407 -3.2393407 -3.2139207 -3.2139207 -1.9853908 -1.9853908 -1.9848639 -1.9848639 -1.9822427 -1.9822427 -1.9803943 -1.9803943 -1.9787748 -1.9787748 -1.9786988 -1.9786988 -1.9769385 -1.9769385 -1.9756887 -1.9756887 -1.9744688 -1.9744688 -1.9730631 -1.9730631 -0.2265733 -0.2265733 -0.0362570 -0.0362570 0.2502097 0.2502097 0.3292684 0.3292684 0.4263659 0.4263659 0.4503625 0.4503625 0.5114729 0.5114729 0.5485627 0.5485627 0.6069582 0.6069582 0.6678633 0.6678633 0.7156731 0.7156731 0.8429855 0.8429855 0.9582562 0.9582562 1.1196028 1.1196028 1.1864308 1.1864308 1.2824756 1.2824756 1.3855393 1.3855393 1.5739120 1.5739120 1.6398655 1.6398655 1.8450978 1.8450978 1.9161079 1.9161079 1.9972536 1.9972536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4374.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35628 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249890 -5.7249890 -3.2480822 -3.2480822 -3.2393413 -3.2393413 -3.2139210 -3.2139210 -1.9853784 -1.9853784 -1.9848311 -1.9848311 -1.9822296 -1.9822296 -1.9803822 -1.9803822 -1.9787450 -1.9787450 -1.9786840 -1.9786840 -1.9769340 -1.9769340 -1.9756819 -1.9756819 -1.9744687 -1.9744687 -1.9730579 -1.9730579 -0.2269506 -0.2269506 -0.0364080 -0.0364080 0.2506402 0.2506402 0.3291056 0.3291056 0.4263931 0.4263931 0.4505320 0.4505320 0.5114491 0.5114491 0.5485437 0.5485437 0.6070558 0.6070558 0.6678845 0.6678845 0.7159121 0.7159121 0.8430728 0.8430728 0.9579862 0.9579862 1.1196836 1.1196836 1.1868757 1.1868757 1.2830563 1.2830563 1.3861645 1.3861645 1.5740016 1.5740016 1.6394968 1.6394968 1.8447903 1.8447903 1.9166240 1.9166240 1.9972323 1.9972323 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35573 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249895 -5.7249895 -3.2480764 -3.2480764 -3.2393419 -3.2393419 -3.2139215 -3.2139215 -1.9853818 -1.9853818 -1.9848295 -1.9848295 -1.9822282 -1.9822282 -1.9803871 -1.9803871 -1.9787435 -1.9787435 -1.9786824 -1.9786824 -1.9769342 -1.9769342 -1.9756838 -1.9756838 -1.9744690 -1.9744690 -1.9730580 -1.9730580 -0.2273279 -0.2273279 -0.0365599 -0.0365599 0.2510692 0.2510692 0.3289454 0.3289454 0.4264188 0.4264188 0.4506990 0.4506990 0.5114230 0.5114230 0.5485207 0.5485207 0.6071516 0.6071516 0.6679053 0.6679053 0.7161504 0.7161504 0.8431586 0.8431586 0.9577160 0.9577160 1.1197666 1.1197666 1.1873212 1.1873212 1.2836324 1.2836324 1.3867818 1.3867818 1.5740913 1.5740913 1.6391272 1.6391272 1.8444815 1.8444815 1.9171317 1.9171317 1.9972030 1.9972030 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35518 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249899 -5.7249899 -3.2480706 -3.2480706 -3.2393425 -3.2393425 -3.2139220 -3.2139220 -1.9853851 -1.9853851 -1.9848278 -1.9848278 -1.9822269 -1.9822269 -1.9803920 -1.9803920 -1.9787420 -1.9787420 -1.9786809 -1.9786809 -1.9769345 -1.9769345 -1.9756856 -1.9756856 -1.9744693 -1.9744693 -1.9730582 -1.9730582 -0.2277052 -0.2277052 -0.0367127 -0.0367127 0.2514968 0.2514968 0.3287877 0.3287877 0.4264439 0.4264439 0.4508644 0.4508644 0.5113986 0.5113986 0.5484980 0.5484980 0.6072472 0.6072472 0.6679262 0.6679262 0.7163902 0.7163902 0.8432435 0.8432435 0.9574460 0.9574460 1.1198520 1.1198520 1.1877685 1.1877685 1.2842091 1.2842091 1.3873988 1.3873988 1.5741823 1.5741823 1.6387590 1.6387590 1.8441719 1.8441719 1.9176392 1.9176392 1.9971676 1.9971676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3402.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35463 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249904 -5.7249904 -3.2480649 -3.2480649 -3.2393431 -3.2393431 -3.2139225 -3.2139225 -1.9853884 -1.9853884 -1.9848262 -1.9848262 -1.9822255 -1.9822255 -1.9803970 -1.9803970 -1.9787405 -1.9787405 -1.9786793 -1.9786793 -1.9769347 -1.9769347 -1.9756875 -1.9756875 -1.9744696 -1.9744696 -1.9730583 -1.9730583 -0.2280824 -0.2280824 -0.0368663 -0.0368663 0.2519228 0.2519228 0.3286328 0.3286328 0.4264685 0.4264685 0.4510280 0.4510280 0.5113759 0.5113759 0.5484755 0.5484755 0.6073427 0.6073427 0.6679474 0.6679474 0.7166317 0.7166317 0.8433273 0.8433273 0.9571761 0.9571761 1.1199400 1.1199400 1.1882175 1.1882175 1.2847863 1.2847863 1.3880153 1.3880153 1.5742747 1.5742747 1.6383920 1.6383920 1.8438618 1.8438618 1.9181466 1.9181466 1.9971260 1.9971260 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4374.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35407 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249908 -5.7249908 -3.2480591 -3.2480591 -3.2393438 -3.2393438 -3.2139231 -3.2139231 -1.9853918 -1.9853918 -1.9848245 -1.9848245 -1.9822241 -1.9822241 -1.9804020 -1.9804020 -1.9787390 -1.9787390 -1.9786777 -1.9786777 -1.9769350 -1.9769350 -1.9756894 -1.9756894 -1.9744698 -1.9744698 -1.9730584 -1.9730584 -0.2284596 -0.2284596 -0.0370207 -0.0370207 0.2523472 0.2523472 0.3284805 0.3284805 0.4264926 0.4264926 0.4511899 0.4511899 0.5113550 0.5113550 0.5484532 0.5484532 0.6074381 0.6074381 0.6679687 0.6679687 0.7168748 0.7168748 0.8434102 0.8434102 0.9569065 0.9569065 1.1200305 1.1200305 1.1886681 1.1886681 1.2853641 1.2853641 1.3886314 1.3886314 1.5743684 1.5743684 1.6380264 1.6380264 1.8435511 1.8435511 1.9186539 1.9186539 1.9970781 1.9970781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35352 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249913 -5.7249913 -3.2480533 -3.2480533 -3.2393444 -3.2393444 -3.2139236 -3.2139236 -1.9853951 -1.9853951 -1.9848228 -1.9848228 -1.9822227 -1.9822227 -1.9804070 -1.9804070 -1.9787375 -1.9787375 -1.9786761 -1.9786761 -1.9769353 -1.9769353 -1.9756913 -1.9756913 -1.9744701 -1.9744701 -1.9730585 -1.9730585 -0.2288367 -0.2288367 -0.0371759 -0.0371759 0.2527699 0.2527699 0.3283311 0.3283311 0.4265161 0.4265161 0.4513501 0.4513501 0.5113359 0.5113359 0.5484312 0.5484312 0.6075334 0.6075334 0.6679903 0.6679903 0.7171194 0.7171194 0.8434921 0.8434921 0.9566370 0.9566370 1.1201235 1.1201235 1.1891203 1.1891203 1.2859423 1.2859423 1.3892471 1.3892471 1.5744635 1.5744635 1.6376621 1.6376621 1.8432399 1.8432399 1.9191610 1.9191610 1.9970237 1.9970237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35297 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249917 -5.7249917 -3.2480474 -3.2480474 -3.2393450 -3.2393450 -3.2139241 -3.2139241 -1.9853985 -1.9853985 -1.9848212 -1.9848212 -1.9822213 -1.9822213 -1.9804120 -1.9804120 -1.9787360 -1.9787360 -1.9786745 -1.9786745 -1.9769355 -1.9769355 -1.9756932 -1.9756932 -1.9744704 -1.9744704 -1.9730586 -1.9730586 -0.2292137 -0.2292137 -0.0373320 -0.0373320 0.2531907 0.2531907 0.3281846 0.3281846 0.4265391 0.4265391 0.4515084 0.4515084 0.5113186 0.5113186 0.5484095 0.5484095 0.6076286 0.6076286 0.6680121 0.6680121 0.7173657 0.7173657 0.8435730 0.8435730 0.9563677 0.9563677 1.1202191 1.1202191 1.1895741 1.1895741 1.2865210 1.2865210 1.3898623 1.3898623 1.5745599 1.5745599 1.6372991 1.6372991 1.8429282 1.8429282 1.9196678 1.9196678 1.9969627 1.9969627 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35242 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249922 -5.7249922 -3.2480416 -3.2480416 -3.2393457 -3.2393457 -3.2139246 -3.2139246 -1.9854019 -1.9854019 -1.9848195 -1.9848195 -1.9822199 -1.9822199 -1.9804170 -1.9804170 -1.9787344 -1.9787344 -1.9786730 -1.9786730 -1.9769358 -1.9769358 -1.9756951 -1.9756951 -1.9744707 -1.9744707 -1.9730587 -1.9730587 -0.2295907 -0.2295907 -0.0374889 -0.0374889 0.2536097 0.2536097 0.3280411 0.3280411 0.4265616 0.4265616 0.4516649 0.4516649 0.5113031 0.5113031 0.5483880 0.5483880 0.6077236 0.6077236 0.6680342 0.6680342 0.7176137 0.7176137 0.8436529 0.8436529 0.9560986 0.9560986 1.1203173 1.1203173 1.1900296 1.1900296 1.2871002 1.2871002 1.3904772 1.3904772 1.5746578 1.5746578 1.6369376 1.6369376 1.8426160 1.8426160 1.9201744 1.9201744 1.9968951 1.9968951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35187 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249926 -5.7249926 -3.2480357 -3.2480357 -3.2393463 -3.2393463 -3.2139252 -3.2139252 -1.9854053 -1.9854053 -1.9848178 -1.9848178 -1.9822185 -1.9822185 -1.9804220 -1.9804220 -1.9787329 -1.9787329 -1.9786714 -1.9786714 -1.9769361 -1.9769361 -1.9756970 -1.9756970 -1.9744710 -1.9744710 -1.9730589 -1.9730589 -0.2299675 -0.2299675 -0.0376466 -0.0376466 0.2540267 0.2540267 0.3279007 0.3279007 0.4265837 0.4265837 0.4518194 0.4518194 0.5112895 0.5112895 0.5483668 0.5483668 0.6078185 0.6078185 0.6680564 0.6680564 0.7178632 0.7178632 0.8437318 0.8437318 0.9558296 0.9558296 1.1204181 1.1204181 1.1904866 1.1904866 1.2876798 1.2876798 1.3910916 1.3910916 1.5747569 1.5747569 1.6365774 1.6365774 1.8423034 1.8423034 1.9206807 1.9206807 1.9968205 1.9968205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35132 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249931 -5.7249931 -3.2480298 -3.2480298 -3.2393469 -3.2393469 -3.2139257 -3.2139257 -1.9854087 -1.9854087 -1.9848161 -1.9848161 -1.9822171 -1.9822171 -1.9804271 -1.9804271 -1.9787314 -1.9787314 -1.9786697 -1.9786697 -1.9769363 -1.9769363 -1.9756989 -1.9756989 -1.9744712 -1.9744712 -1.9730590 -1.9730590 -0.2303443 -0.2303443 -0.0378050 -0.0378050 0.2544416 0.2544416 0.3277635 0.3277635 0.4266053 0.4266053 0.4519720 0.4519720 0.5112778 0.5112778 0.5483458 0.5483458 0.6079132 0.6079132 0.6680789 0.6680789 0.7181144 0.7181144 0.8438096 0.8438096 0.9555609 0.9555609 1.1205215 1.1205215 1.1909452 1.1909452 1.2882598 1.2882598 1.3917055 1.3917055 1.5748574 1.5748574 1.6362186 1.6362186 1.8419904 1.8419904 1.9211866 1.9211866 1.9967390 1.9967390 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2916.019 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35077 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249936 -5.7249936 -3.2480240 -3.2480240 -3.2393476 -3.2393476 -3.2139262 -3.2139262 -1.9854121 -1.9854121 -1.9848144 -1.9848144 -1.9822157 -1.9822157 -1.9804321 -1.9804321 -1.9787299 -1.9787299 -1.9786681 -1.9786681 -1.9769366 -1.9769366 -1.9757008 -1.9757008 -1.9744715 -1.9744715 -1.9730591 -1.9730591 -0.2307211 -0.2307211 -0.0379643 -0.0379643 0.2548544 0.2548544 0.3276295 0.3276295 0.4266265 0.4266265 0.4521226 0.4521226 0.5112680 0.5112680 0.5483251 0.5483251 0.6080078 0.6080078 0.6681017 0.6681017 0.7183673 0.7183673 0.8438865 0.8438865 0.9552923 0.9552923 1.1206275 1.1206275 1.1914053 1.1914053 1.2888403 1.2888403 1.3923190 1.3923190 1.5749593 1.5749593 1.6358612 1.6358612 1.8416770 1.8416770 1.9216922 1.9216922 1.9966504 1.9966504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35022 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249940 -5.7249940 -3.2480181 -3.2480181 -3.2393482 -3.2393482 -3.2139268 -3.2139268 -1.9854155 -1.9854155 -1.9848127 -1.9848127 -1.9822143 -1.9822143 -1.9804372 -1.9804372 -1.9787283 -1.9787283 -1.9786665 -1.9786665 -1.9769369 -1.9769369 -1.9757027 -1.9757027 -1.9744718 -1.9744718 -1.9730592 -1.9730592 -0.2310977 -0.2310977 -0.0381244 -0.0381244 0.2552649 0.2552649 0.3274988 0.3274988 0.4266472 0.4266472 0.4522712 0.4522712 0.5112602 0.5112602 0.5483047 0.5483047 0.6081023 0.6081023 0.6681246 0.6681246 0.7186218 0.7186218 0.8439623 0.8439623 0.9550239 0.9550239 1.1207362 1.1207362 1.1918670 1.1918670 1.2894211 1.2894211 1.3929320 1.3929320 1.5750625 1.5750625 1.6355053 1.6355053 1.8413632 1.8413632 1.9221974 1.9221974 1.9965545 1.9965545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34967 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249945 -5.7249945 -3.2480121 -3.2480121 -3.2393489 -3.2393489 -3.2139273 -3.2139273 -1.9854189 -1.9854189 -1.9848110 -1.9848110 -1.9822129 -1.9822129 -1.9804423 -1.9804423 -1.9787268 -1.9787268 -1.9786649 -1.9786649 -1.9769371 -1.9769371 -1.9757046 -1.9757046 -1.9744721 -1.9744721 -1.9730593 -1.9730593 -0.2314742 -0.2314742 -0.0382852 -0.0382852 0.2556730 0.2556730 0.3273716 0.3273716 0.4266675 0.4266675 0.4524177 0.4524177 0.5112544 0.5112544 0.5482845 0.5482845 0.6081966 0.6081966 0.6681479 0.6681479 0.7188780 0.7188780 0.8440371 0.8440371 0.9547557 0.9547557 1.1208476 1.1208476 1.1923302 1.1923302 1.2900024 1.2900024 1.3935446 1.3935446 1.5751671 1.5751671 1.6351509 1.6351509 1.8410492 1.8410492 1.9227022 1.9227022 1.9964512 1.9964512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34912 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249949 -5.7249949 -3.2480062 -3.2480062 -3.2393495 -3.2393495 -3.2139278 -3.2139278 -1.9854224 -1.9854224 -1.9848093 -1.9848093 -1.9822115 -1.9822115 -1.9804474 -1.9804474 -1.9787253 -1.9787253 -1.9786633 -1.9786633 -1.9769374 -1.9769374 -1.9757065 -1.9757065 -1.9744724 -1.9744724 -1.9730594 -1.9730594 -0.2318507 -0.2318507 -0.0384468 -0.0384468 0.2560786 0.2560786 0.3272480 0.3272480 0.4266874 0.4266874 0.4525621 0.4525621 0.5112505 0.5112505 0.5482645 0.5482645 0.6082908 0.6082908 0.6681713 0.6681713 0.7191358 0.7191358 0.8441109 0.8441109 0.9544876 0.9544876 1.1209617 1.1209617 1.1927949 1.1927949 1.2905840 1.2905840 1.3941567 1.3941567 1.5752729 1.5752729 1.6347979 1.6347979 1.8407348 1.8407348 1.9232065 1.9232065 1.9963404 1.9963404 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34857 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249954 -5.7249954 -3.2480003 -3.2480003 -3.2393502 -3.2393502 -3.2139284 -3.2139284 -1.9854258 -1.9854258 -1.9848076 -1.9848076 -1.9822101 -1.9822101 -1.9804525 -1.9804525 -1.9787237 -1.9787237 -1.9786616 -1.9786616 -1.9769377 -1.9769377 -1.9757084 -1.9757084 -1.9744726 -1.9744726 -1.9730595 -1.9730595 -0.2322270 -0.2322270 -0.0386091 -0.0386091 0.2564816 0.2564816 0.3271280 0.3271280 0.4267069 0.4267069 0.4527044 0.4527044 0.5112486 0.5112486 0.5482448 0.5482448 0.6083847 0.6083847 0.6681950 0.6681950 0.7193954 0.7193954 0.8441836 0.8441836 0.9542198 0.9542198 1.1210784 1.1210784 1.1932610 1.1932610 1.2911660 1.2911660 1.3947684 1.3947684 1.5753801 1.5753801 1.6344464 1.6344464 1.8404201 1.8404201 1.9237103 1.9237103 1.9962220 1.9962220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34802 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249959 -5.7249959 -3.2479943 -3.2479943 -3.2393508 -3.2393508 -3.2139289 -3.2139289 -1.9854293 -1.9854293 -1.9848059 -1.9848059 -1.9822087 -1.9822087 -1.9804576 -1.9804576 -1.9787222 -1.9787222 -1.9786600 -1.9786600 -1.9769379 -1.9769379 -1.9757103 -1.9757103 -1.9744729 -1.9744729 -1.9730597 -1.9730597 -0.2326032 -0.2326032 -0.0387723 -0.0387723 0.2568819 0.2568819 0.3270117 0.3270117 0.4267260 0.4267260 0.4528445 0.4528445 0.5112488 0.5112488 0.5482254 0.5482254 0.6084786 0.6084786 0.6682190 0.6682190 0.7196566 0.7196566 0.8442553 0.8442553 0.9539521 0.9539521 1.1211979 1.1211979 1.1937286 1.1937286 1.2917483 1.2917483 1.3953795 1.3953795 1.5754887 1.5754887 1.6340965 1.6340965 1.8401053 1.8401053 1.9242137 1.9242137 1.9960959 1.9960959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34747 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249963 -5.7249963 -3.2479883 -3.2479883 -3.2393515 -3.2393515 -3.2139294 -3.2139294 -1.9854328 -1.9854328 -1.9848042 -1.9848042 -1.9822072 -1.9822072 -1.9804627 -1.9804627 -1.9787207 -1.9787207 -1.9786583 -1.9786583 -1.9769382 -1.9769382 -1.9757123 -1.9757123 -1.9744732 -1.9744732 -1.9730598 -1.9730598 -0.2329793 -0.2329793 -0.0389361 -0.0389361 0.2572795 0.2572795 0.3268992 0.3268992 0.4267448 0.4267448 0.4529824 0.4529824 0.5112510 0.5112510 0.5482062 0.5482062 0.6085722 0.6085722 0.6682432 0.6682432 0.7199195 0.7199195 0.8443259 0.8443259 0.9536846 0.9536846 1.1213201 1.1213201 1.1941977 1.1941977 1.2923309 1.2923309 1.3959902 1.3959902 1.5755985 1.5755985 1.6337481 1.6337481 1.8397901 1.8397901 1.9247164 1.9247164 1.9959618 1.9959618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34692 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249969 -5.7249969 -3.2479829 -3.2479829 -3.2393525 -3.2393525 -3.2139304 -3.2139304 -1.9854424 -1.9854424 -1.9848065 -1.9848065 -1.9822684 -1.9822684 -1.9804690 -1.9804690 -1.9787420 -1.9787420 -1.9786700 -1.9786700 -1.9769386 -1.9769386 -1.9757359 -1.9757359 -1.9744738 -1.9744738 -1.9730618 -1.9730618 -0.2333553 -0.2333553 -0.0391008 -0.0391008 0.2576739 0.2576739 0.3267903 0.3267903 0.4267590 0.4267590 0.4531174 0.4531174 0.5112536 0.5112536 0.5481831 0.5481831 0.6086644 0.6086644 0.6682640 0.6682640 0.7201819 0.7201819 0.8443934 0.8443934 0.9534166 0.9534166 1.1214442 1.1214442 1.1946654 1.1946654 1.2929129 1.2929129 1.3965990 1.3965990 1.5757092 1.5757092 1.6334008 1.6334008 1.8394737 1.8394737 1.9252177 1.9252177 1.9958159 1.9958159 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34637 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249973 -5.7249973 -3.2479769 -3.2479769 -3.2393531 -3.2393531 -3.2139309 -3.2139309 -1.9854459 -1.9854459 -1.9848048 -1.9848048 -1.9822671 -1.9822671 -1.9804742 -1.9804742 -1.9787406 -1.9787406 -1.9786682 -1.9786682 -1.9769388 -1.9769388 -1.9757379 -1.9757379 -1.9744741 -1.9744741 -1.9730619 -1.9730619 -0.2337312 -0.2337312 -0.0392661 -0.0392661 0.2580655 0.2580655 0.3266858 0.3266858 0.4267770 0.4267770 0.4532508 0.4532508 0.5112600 0.5112600 0.5481644 0.5481644 0.6087577 0.6087577 0.6682887 0.6682887 0.7204482 0.7204482 0.8444619 0.8444619 0.9531494 0.9531494 1.1215719 1.1215719 1.1951373 1.1951373 1.2934962 1.2934962 1.3972087 1.3972087 1.5758217 1.5758217 1.6330555 1.6330555 1.8391582 1.8391582 1.9257193 1.9257193 1.9956656 1.9956656 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34581 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249978 -5.7249978 -3.2479709 -3.2479709 -3.2393538 -3.2393538 -3.2139314 -3.2139314 -1.9854494 -1.9854494 -1.9848031 -1.9848031 -1.9822657 -1.9822657 -1.9804794 -1.9804794 -1.9787392 -1.9787392 -1.9786665 -1.9786665 -1.9769391 -1.9769391 -1.9757399 -1.9757399 -1.9744744 -1.9744744 -1.9730620 -1.9730620 -0.2341069 -0.2341069 -0.0394322 -0.0394322 0.2584539 0.2584539 0.3265855 0.3265855 0.4267946 0.4267946 0.4533819 0.4533819 0.5112685 0.5112685 0.5481459 0.5481459 0.6088508 0.6088508 0.6683137 0.6683137 0.7207162 0.7207162 0.8445293 0.8445293 0.9528824 0.9528824 1.1217024 1.1217024 1.1956105 1.1956105 1.2940797 1.2940797 1.3978179 1.3978179 1.5759354 1.5759354 1.6327119 1.6327119 1.8388426 1.8388426 1.9262203 1.9262203 1.9955069 1.9955069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34526 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249983 -5.7249983 -3.2479649 -3.2479649 -3.2393544 -3.2393544 -3.2139320 -3.2139320 -1.9854529 -1.9854529 -1.9848013 -1.9848013 -1.9822644 -1.9822644 -1.9804845 -1.9804845 -1.9787378 -1.9787378 -1.9786647 -1.9786647 -1.9769394 -1.9769394 -1.9757418 -1.9757418 -1.9744747 -1.9744747 -1.9730621 -1.9730621 -0.2344825 -0.2344825 -0.0395990 -0.0395990 0.2588392 0.2588392 0.3264894 0.3264894 0.4268119 0.4268119 0.4535107 0.4535107 0.5112792 0.5112792 0.5481277 0.5481277 0.6089437 0.6089437 0.6683390 0.6683390 0.7209859 0.7209859 0.8445958 0.8445958 0.9526156 0.9526156 1.1218358 1.1218358 1.1960852 1.1960852 1.2946636 1.2946636 1.3984265 1.3984265 1.5760504 1.5760504 1.6323700 1.6323700 1.8385268 1.8385268 1.9267206 1.9267206 1.9953398 1.9953398 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34471 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249987 -5.7249987 -3.2479588 -3.2479588 -3.2393551 -3.2393551 -3.2139325 -3.2139325 -1.9854564 -1.9854564 -1.9847996 -1.9847996 -1.9822630 -1.9822630 -1.9804897 -1.9804897 -1.9787364 -1.9787364 -1.9786629 -1.9786629 -1.9769397 -1.9769397 -1.9757438 -1.9757438 -1.9744749 -1.9744749 -1.9730623 -1.9730623 -0.2348580 -0.2348580 -0.0397665 -0.0397665 0.2592210 0.2592210 0.3263976 0.3263976 0.4268289 0.4268289 0.4536371 0.4536371 0.5112920 0.5112920 0.5481097 0.5481097 0.6090365 0.6090365 0.6683646 0.6683646 0.7212574 0.7212574 0.8446611 0.8446611 0.9523490 0.9523490 1.1219719 1.1219719 1.1965612 1.1965612 1.2952477 1.2952477 1.3990347 1.3990347 1.5761666 1.5761666 1.6320297 1.6320297 1.8382109 1.8382109 1.9272202 1.9272202 1.9951641 1.9951641 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34416 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249992 -5.7249992 -3.2479528 -3.2479528 -3.2393557 -3.2393557 -3.2139331 -3.2139331 -1.9854600 -1.9854600 -1.9847978 -1.9847978 -1.9822617 -1.9822617 -1.9804949 -1.9804949 -1.9787350 -1.9787350 -1.9786611 -1.9786611 -1.9769399 -1.9769399 -1.9757458 -1.9757458 -1.9744752 -1.9744752 -1.9730624 -1.9730624 -0.2352333 -0.2352333 -0.0399347 -0.0399347 0.2595994 0.2595994 0.3263103 0.3263103 0.4268456 0.4268456 0.4537611 0.4537611 0.5113069 0.5113069 0.5480920 0.5480920 0.6091290 0.6091290 0.6683904 0.6683904 0.7215306 0.7215306 0.8447254 0.8447254 0.9520826 0.9520826 1.1221109 1.1221109 1.1970386 1.1970386 1.2958320 1.2958320 1.3996424 1.3996424 1.5762841 1.5762841 1.6316911 1.6316911 1.8378950 1.8378950 1.9277192 1.9277192 1.9949798 1.9949798 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34361 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249997 -5.7249997 -3.2479467 -3.2479467 -3.2393564 -3.2393564 -3.2139336 -3.2139336 -1.9854635 -1.9854635 -1.9847961 -1.9847961 -1.9822603 -1.9822603 -1.9805002 -1.9805002 -1.9787337 -1.9787337 -1.9786593 -1.9786593 -1.9769402 -1.9769402 -1.9757478 -1.9757478 -1.9744755 -1.9744755 -1.9730625 -1.9730625 -0.2356085 -0.2356085 -0.0401036 -0.0401036 0.2599742 0.2599742 0.3262276 0.3262276 0.4268620 0.4268620 0.4538828 0.4538828 0.5113241 0.5113241 0.5480744 0.5480744 0.6092213 0.6092213 0.6684165 0.6684165 0.7218055 0.7218055 0.8447886 0.8447886 0.9518163 0.9518163 1.1222527 1.1222527 1.1975172 1.1975172 1.2964166 1.2964166 1.4002495 1.4002495 1.5764028 1.5764028 1.6313542 1.6313542 1.8375789 1.8375789 1.9282174 1.9282174 1.9947866 1.9947866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34306 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250002 -5.7250002 -3.2479406 -3.2479406 -3.2393571 -3.2393571 -3.2139342 -3.2139342 -1.9854671 -1.9854671 -1.9847943 -1.9847943 -1.9822590 -1.9822590 -1.9805054 -1.9805054 -1.9787323 -1.9787323 -1.9786575 -1.9786575 -1.9769405 -1.9769405 -1.9757497 -1.9757497 -1.9744758 -1.9744758 -1.9730626 -1.9730626 -0.2359836 -0.2359836 -0.0402732 -0.0402732 0.2603452 0.2603452 0.3261495 0.3261495 0.4268781 0.4268781 0.4540020 0.4540020 0.5113434 0.5113434 0.5480572 0.5480572 0.6093135 0.6093135 0.6684429 0.6684429 0.7220822 0.7220822 0.8448507 0.8448507 0.9515503 0.9515503 1.1223973 1.1223973 1.1979972 1.1979972 1.2970014 1.2970014 1.4008561 1.4008561 1.5765228 1.5765228 1.6310191 1.6310191 1.8372628 1.8372628 1.9287148 1.9287148 1.9945844 1.9945844 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34251 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250007 -5.7250007 -3.2479345 -3.2479345 -3.2393577 -3.2393577 -3.2139347 -3.2139347 -1.9854706 -1.9854706 -1.9847925 -1.9847925 -1.9822576 -1.9822576 -1.9805106 -1.9805106 -1.9787309 -1.9787309 -1.9786557 -1.9786557 -1.9769407 -1.9769407 -1.9757517 -1.9757517 -1.9744761 -1.9744761 -1.9730627 -1.9730627 -0.2363584 -0.2363584 -0.0404435 -0.0404435 0.2607124 0.2607124 0.3260763 0.3260763 0.4268939 0.4268939 0.4541188 0.4541188 0.5113650 0.5113650 0.5480401 0.5480401 0.6094054 0.6094054 0.6684696 0.6684696 0.7223607 0.7223607 0.8449117 0.8449117 0.9512844 0.9512844 1.1225448 1.1225448 1.1984785 1.1984785 1.2975864 1.2975864 1.4014622 1.4014622 1.5766439 1.5766439 1.6306857 1.6306857 1.8369467 1.8369467 1.9292115 1.9292115 1.9943732 1.9943732 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34196 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250011 -5.7250011 -3.2479284 -3.2479284 -3.2393584 -3.2393584 -3.2139353 -3.2139353 -1.9854742 -1.9854742 -1.9847907 -1.9847907 -1.9822562 -1.9822562 -1.9805159 -1.9805159 -1.9787294 -1.9787294 -1.9786539 -1.9786539 -1.9769410 -1.9769410 -1.9757537 -1.9757537 -1.9744764 -1.9744764 -1.9730628 -1.9730628 -0.2367332 -0.2367332 -0.0406145 -0.0406145 0.2610756 0.2610756 0.3260079 0.3260079 0.4269094 0.4269094 0.4542331 0.4542331 0.5113887 0.5113887 0.5480233 0.5480233 0.6094972 0.6094972 0.6684966 0.6684966 0.7226409 0.7226409 0.8449717 0.8449717 0.9510186 0.9510186 1.1226952 1.1226952 1.1989611 1.1989611 1.2981716 1.2981716 1.4020677 1.4020677 1.5767663 1.5767663 1.6303542 1.6303542 1.8366306 1.8366306 1.9297074 1.9297074 1.9941528 1.9941528 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34141 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250016 -5.7250016 -3.2479222 -3.2479222 -3.2393591 -3.2393591 -3.2139358 -3.2139358 -1.9854778 -1.9854778 -1.9847890 -1.9847890 -1.9822548 -1.9822548 -1.9805211 -1.9805211 -1.9787280 -1.9787280 -1.9786521 -1.9786521 -1.9769413 -1.9769413 -1.9757557 -1.9757557 -1.9744767 -1.9744767 -1.9730630 -1.9730630 -0.2371077 -0.2371077 -0.0407861 -0.0407861 0.2614348 0.2614348 0.3259446 0.3259446 0.4269246 0.4269246 0.4543450 0.4543450 0.5114147 0.5114147 0.5480068 0.5480068 0.6095887 0.6095887 0.6685238 0.6685238 0.7229228 0.7229228 0.8450306 0.8450306 0.9507531 0.9507531 1.1228485 1.1228485 1.1994449 1.1994449 1.2987570 1.2987570 1.4026727 1.4026727 1.5768898 1.5768898 1.6300245 1.6300245 1.8363145 1.8363145 1.9302024 1.9302024 1.9939230 1.9939230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34086 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250021 -5.7250021 -3.2479161 -3.2479161 -3.2393597 -3.2393597 -3.2139364 -3.2139364 -1.9854814 -1.9854814 -1.9847872 -1.9847872 -1.9822535 -1.9822535 -1.9805264 -1.9805264 -1.9787266 -1.9787266 -1.9786503 -1.9786503 -1.9769415 -1.9769415 -1.9757577 -1.9757577 -1.9744769 -1.9744769 -1.9730631 -1.9730631 -0.2374821 -0.2374821 -0.0409584 -0.0409584 0.2617897 0.2617897 0.3258864 0.3258864 0.4269395 0.4269395 0.4544543 0.4544543 0.5114429 0.5114429 0.5479905 0.5479905 0.6096800 0.6096800 0.6685514 0.6685514 0.7232066 0.7232066 0.8450884 0.8450884 0.9504877 0.9504877 1.1230047 1.1230047 1.1999300 1.1999300 1.2993425 1.2993425 1.4032771 1.4032771 1.5770144 1.5770144 1.6296967 1.6296967 1.8359984 1.8359984 1.9306966 1.9306966 1.9936838 1.9936838 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34031 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250026 -5.7250026 -3.2479099 -3.2479099 -3.2393604 -3.2393604 -3.2139369 -3.2139369 -1.9854849 -1.9854849 -1.9847854 -1.9847854 -1.9822521 -1.9822521 -1.9805317 -1.9805317 -1.9787252 -1.9787252 -1.9786485 -1.9786485 -1.9769418 -1.9769418 -1.9757597 -1.9757597 -1.9744772 -1.9744772 -1.9730632 -1.9730632 -0.2378563 -0.2378563 -0.0411314 -0.0411314 0.2621402 0.2621402 0.3258335 0.3258335 0.4269542 0.4269542 0.4545611 0.4545611 0.5114734 0.5114734 0.5479744 0.5479744 0.6097711 0.6097711 0.6685793 0.6685793 0.7234921 0.7234921 0.8451451 0.8451451 0.9502225 0.9502225 1.1231637 1.1231637 1.2004163 1.2004163 1.2999282 1.2999282 1.4038810 1.4038810 1.5771402 1.5771402 1.6293708 1.6293708 1.8356824 1.8356824 1.9311899 1.9311899 1.9934351 1.9934351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33976 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250031 -5.7250031 -3.2479038 -3.2479038 -3.2393611 -3.2393611 -3.2139375 -3.2139375 -1.9854886 -1.9854886 -1.9847836 -1.9847836 -1.9822507 -1.9822507 -1.9805370 -1.9805370 -1.9787238 -1.9787238 -1.9786466 -1.9786466 -1.9769421 -1.9769421 -1.9757617 -1.9757617 -1.9744775 -1.9744775 -1.9730633 -1.9730633 -0.2382304 -0.2382304 -0.0413050 -0.0413050 0.2624863 0.2624863 0.3257859 0.3257859 0.4269686 0.4269686 0.4546654 0.4546654 0.5115061 0.5115061 0.5479585 0.5479585 0.6098619 0.6098619 0.6686075 0.6686075 0.7237794 0.7237794 0.8452007 0.8452007 0.9499575 0.9499575 1.1233257 1.1233257 1.2009038 1.2009038 1.3005141 1.3005141 1.4044844 1.4044844 1.5772671 1.5772671 1.6290469 1.6290469 1.8353664 1.8353664 1.9316823 1.9316823 1.9931766 1.9931766 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33921 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250035 -5.7250035 -3.2478976 -3.2478976 -3.2393617 -3.2393617 -3.2139380 -3.2139380 -1.9854922 -1.9854922 -1.9847818 -1.9847818 -1.9822493 -1.9822493 -1.9805423 -1.9805423 -1.9787224 -1.9787224 -1.9786448 -1.9786448 -1.9769424 -1.9769424 -1.9757637 -1.9757637 -1.9744778 -1.9744778 -1.9730634 -1.9730634 -0.2386042 -0.2386042 -0.0414793 -0.0414793 0.2628279 0.2628279 0.3257439 0.3257439 0.4269828 0.4269828 0.4547672 0.4547672 0.5115411 0.5115411 0.5479429 0.5479429 0.6099526 0.6099526 0.6686360 0.6686360 0.7240685 0.7240685 0.8452552 0.8452552 0.9496926 0.9496926 1.1234907 1.1234907 1.2013926 1.2013926 1.3011000 1.3011000 1.4050872 1.4050872 1.5773951 1.5773951 1.6287249 1.6287249 1.8350506 1.8350506 1.9321737 1.9321737 1.9929084 1.9929084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33866 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250040 -5.7250040 -3.2478914 -3.2478914 -3.2393624 -3.2393624 -3.2139386 -3.2139386 -1.9854958 -1.9854958 -1.9847800 -1.9847800 -1.9822479 -1.9822479 -1.9805477 -1.9805477 -1.9787210 -1.9787210 -1.9786429 -1.9786429 -1.9769426 -1.9769426 -1.9757657 -1.9757657 -1.9744781 -1.9744781 -1.9730635 -1.9730635 -0.2389779 -0.2389779 -0.0416542 -0.0416542 0.2631646 0.2631646 0.3257074 0.3257074 0.4269967 0.4269967 0.4548664 0.4548664 0.5115783 0.5115783 0.5479275 0.5479275 0.6100430 0.6100430 0.6686648 0.6686648 0.7243594 0.7243594 0.8453086 0.8453086 0.9494279 0.9494279 1.1236585 1.1236585 1.2018825 1.2018825 1.3016861 1.3016861 1.4056894 1.4056894 1.5775241 1.5775241 1.6284050 1.6284050 1.8347348 1.8347348 1.9326642 1.9326642 1.9926303 1.9926303 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33811 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250045 -5.7250045 -3.2478851 -3.2478851 -3.2393631 -3.2393631 -3.2139392 -3.2139392 -1.9854994 -1.9854994 -1.9847782 -1.9847782 -1.9822465 -1.9822465 -1.9805530 -1.9805530 -1.9787195 -1.9787195 -1.9786411 -1.9786411 -1.9769429 -1.9769429 -1.9757677 -1.9757677 -1.9744784 -1.9744784 -1.9730636 -1.9730636 -0.2393514 -0.2393514 -0.0418297 -0.0418297 0.2634966 0.2634966 0.3256767 0.3256767 0.4270104 0.4270104 0.4549630 0.4549630 0.5116178 0.5116178 0.5479123 0.5479123 0.6101332 0.6101332 0.6686939 0.6686939 0.7246521 0.7246521 0.8453610 0.8453610 0.9491634 0.9491634 1.1238294 1.1238294 1.2023736 1.2023736 1.3022723 1.3022723 1.4062910 1.4062910 1.5776542 1.5776542 1.6280871 1.6280871 1.8344191 1.8344191 1.9331538 1.9331538 1.9923421 1.9923421 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33756 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250050 -5.7250050 -3.2478789 -3.2478789 -3.2393638 -3.2393638 -3.2139397 -3.2139397 -1.9855031 -1.9855031 -1.9847764 -1.9847764 -1.9822451 -1.9822451 -1.9805583 -1.9805583 -1.9787181 -1.9787181 -1.9786392 -1.9786392 -1.9769432 -1.9769432 -1.9757697 -1.9757697 -1.9744787 -1.9744787 -1.9730637 -1.9730637 -0.2397247 -0.2397247 -0.0420059 -0.0420059 0.2638235 0.2638235 0.3256518 0.3256518 0.4270238 0.4270238 0.4550571 0.4550571 0.5116596 0.5116596 0.5478974 0.5478974 0.6102231 0.6102231 0.6687233 0.6687233 0.7249466 0.7249466 0.8454122 0.8454122 0.9488991 0.9488991 1.1240031 1.1240031 1.2028658 1.2028658 1.3028586 1.3028586 1.4068921 1.4068921 1.5777853 1.5777853 1.6277713 1.6277713 1.8341036 1.8341036 1.9336423 1.9336423 1.9920438 1.9920438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33700 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250055 -5.7250055 -3.2478727 -3.2478727 -3.2393645 -3.2393645 -3.2139403 -3.2139403 -1.9855067 -1.9855067 -1.9847745 -1.9847745 -1.9822437 -1.9822437 -1.9805637 -1.9805637 -1.9787167 -1.9787167 -1.9786374 -1.9786374 -1.9769435 -1.9769435 -1.9757718 -1.9757718 -1.9744789 -1.9744789 -1.9730638 -1.9730638 -0.2400978 -0.2400978 -0.0421827 -0.0421827 0.2641454 0.2641454 0.3256328 0.3256328 0.4270371 0.4270371 0.4551486 0.4551486 0.5117037 0.5117037 0.5478827 0.5478827 0.6103128 0.6103128 0.6687531 0.6687531 0.7252430 0.7252430 0.8454623 0.8454623 0.9486349 0.9486349 1.1241799 1.1241799 1.2033592 1.2033592 1.3034450 1.3034450 1.4074926 1.4074926 1.5779174 1.5779174 1.6274577 1.6274577 1.8337882 1.8337882 1.9341298 1.9341298 1.9917353 1.9917353 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33645 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250060 -5.7250060 -3.2478664 -3.2478664 -3.2393651 -3.2393651 -3.2139408 -3.2139408 -1.9855104 -1.9855104 -1.9847727 -1.9847727 -1.9822423 -1.9822423 -1.9805691 -1.9805691 -1.9787152 -1.9787152 -1.9786355 -1.9786355 -1.9769437 -1.9769437 -1.9757738 -1.9757738 -1.9744792 -1.9744792 -1.9730640 -1.9730640 -0.2404707 -0.2404707 -0.0423601 -0.0423601 0.2644620 0.2644620 0.3256199 0.3256199 0.4270500 0.4270500 0.4552375 0.4552375 0.5117500 0.5117500 0.5478682 0.5478682 0.6104023 0.6104023 0.6687832 0.6687832 0.7255411 0.7255411 0.8455114 0.8455114 0.9483709 0.9483709 1.1243596 1.1243596 1.2038537 1.2038537 1.3040314 1.3040314 1.4080926 1.4080926 1.5780504 1.5780504 1.6271462 1.6271462 1.8334729 1.8334729 1.9346163 1.9346163 1.9914164 1.9914164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33590 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250065 -5.7250065 -3.2478601 -3.2478601 -3.2393658 -3.2393658 -3.2139414 -3.2139414 -1.9855140 -1.9855140 -1.9847709 -1.9847709 -1.9822409 -1.9822409 -1.9805744 -1.9805744 -1.9787138 -1.9787138 -1.9786336 -1.9786336 -1.9769440 -1.9769440 -1.9757758 -1.9757758 -1.9744795 -1.9744795 -1.9730641 -1.9730641 -0.2408434 -0.2408434 -0.0425381 -0.0425381 0.2647733 0.2647733 0.3256132 0.3256132 0.4270628 0.4270628 0.4553238 0.4553238 0.5117987 0.5117987 0.5478539 0.5478539 0.6104915 0.6104915 0.6688137 0.6688137 0.7258411 0.7258411 0.8455593 0.8455593 0.9481071 0.9481071 1.1245423 1.1245423 1.2043493 1.2043493 1.3046179 1.3046179 1.4086919 1.4086919 1.5781843 1.5781843 1.6268370 1.6268370 1.8331579 1.8331579 1.9351016 1.9351016 1.9910872 1.9910872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33535 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250070 -5.7250070 -3.2478539 -3.2478539 -3.2393665 -3.2393665 -3.2139420 -3.2139420 -1.9855177 -1.9855177 -1.9847691 -1.9847691 -1.9822394 -1.9822394 -1.9805798 -1.9805798 -1.9787124 -1.9787124 -1.9786318 -1.9786318 -1.9769443 -1.9769443 -1.9757778 -1.9757778 -1.9744798 -1.9744798 -1.9730642 -1.9730642 -0.2412159 -0.2412159 -0.0427167 -0.0427167 0.2650792 0.2650792 0.3256127 0.3256127 0.4270754 0.4270754 0.4554075 0.4554075 0.5118496 0.5118496 0.5478399 0.5478399 0.6105805 0.6105805 0.6688445 0.6688445 0.7261430 0.7261430 0.8456061 0.8456061 0.9478435 0.9478435 1.1247280 1.1247280 1.2048460 1.2048460 1.3052044 1.3052044 1.4092906 1.4092906 1.5783192 1.5783192 1.6265300 1.6265300 1.8328430 1.8328430 1.9355859 1.9355859 1.9907474 1.9907474 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33480 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250075 -5.7250075 -3.2478476 -3.2478476 -3.2393672 -3.2393672 -3.2139425 -3.2139425 -1.9855214 -1.9855214 -1.9847672 -1.9847672 -1.9822380 -1.9822380 -1.9805852 -1.9805852 -1.9787109 -1.9787109 -1.9786299 -1.9786299 -1.9769446 -1.9769446 -1.9757798 -1.9757798 -1.9744801 -1.9744801 -1.9730643 -1.9730643 -0.2415882 -0.2415882 -0.0428959 -0.0428959 0.2653794 0.2653794 0.3256187 0.3256187 0.4270877 0.4270877 0.4554886 0.4554886 0.5119028 0.5119028 0.5478261 0.5478261 0.6106692 0.6106692 0.6688756 0.6688756 0.7264467 0.7264467 0.8456518 0.8456518 0.9475800 0.9475800 1.1249167 1.1249167 1.2053438 1.2053438 1.3057909 1.3057909 1.4098888 1.4098888 1.5784548 1.5784548 1.6262253 1.6262253 1.8325284 1.8325284 1.9360691 1.9360691 1.9903970 1.9903970 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33425 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250079 -5.7250079 -3.2478413 -3.2478413 -3.2393679 -3.2393679 -3.2139431 -3.2139431 -1.9855251 -1.9855251 -1.9847654 -1.9847654 -1.9822366 -1.9822366 -1.9805907 -1.9805907 -1.9787095 -1.9787095 -1.9786280 -1.9786280 -1.9769448 -1.9769448 -1.9757819 -1.9757819 -1.9744804 -1.9744804 -1.9730644 -1.9730644 -0.2419603 -0.2419603 -0.0430756 -0.0430756 0.2656739 0.2656739 0.3256312 0.3256312 0.4270998 0.4270998 0.4555671 0.4555671 0.5119582 0.5119582 0.5478125 0.5478125 0.6107577 0.6107577 0.6689070 0.6689070 0.7267522 0.7267522 0.8456964 0.8456964 0.9473167 0.9473167 1.1251084 1.1251084 1.2058426 1.2058426 1.3063775 1.3063775 1.4104864 1.4104864 1.5785913 1.5785913 1.6259231 1.6259231 1.8322140 1.8322140 1.9365512 1.9365512 1.9900359 1.9900359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33370 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250084 -5.7250084 -3.2478349 -3.2478349 -3.2393686 -3.2393686 -3.2139437 -3.2139437 -1.9855288 -1.9855288 -1.9847635 -1.9847635 -1.9822352 -1.9822352 -1.9805961 -1.9805961 -1.9787080 -1.9787080 -1.9786261 -1.9786261 -1.9769451 -1.9769451 -1.9757839 -1.9757839 -1.9744807 -1.9744807 -1.9730645 -1.9730645 -0.2423321 -0.2423321 -0.0432560 -0.0432560 0.2659626 0.2659626 0.3256503 0.3256503 0.4271117 0.4271117 0.4556430 0.4556430 0.5120160 0.5120160 0.5477991 0.5477991 0.6108459 0.6108459 0.6689389 0.6689389 0.7270596 0.7270596 0.8457399 0.8457399 0.9470535 0.9470535 1.1253031 1.1253031 1.2063425 1.2063425 1.3069640 1.3069640 1.4110833 1.4110833 1.5787286 1.5787286 1.6256232 1.6256232 1.8318998 1.8318998 1.9370320 1.9370320 1.9896640 1.9896640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33315 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250089 -5.7250089 -3.2478286 -3.2478286 -3.2393692 -3.2393692 -3.2139442 -3.2139442 -1.9855325 -1.9855325 -1.9847617 -1.9847617 -1.9822337 -1.9822337 -1.9806015 -1.9806015 -1.9787066 -1.9787066 -1.9786242 -1.9786242 -1.9769454 -1.9769454 -1.9757859 -1.9757859 -1.9744810 -1.9744810 -1.9730646 -1.9730646 -0.2427038 -0.2427038 -0.0434369 -0.0434369 0.2662454 0.2662454 0.3256761 0.3256761 0.4271235 0.4271235 0.4557163 0.4557163 0.5120759 0.5120759 0.5477860 0.5477860 0.6109339 0.6109339 0.6689710 0.6689710 0.7273689 0.7273689 0.8457823 0.8457823 0.9467906 0.9467906 1.1255008 1.1255008 1.2068435 1.2068435 1.3075506 1.3075506 1.4116797 1.4116797 1.5788666 1.5788666 1.6253258 1.6253258 1.8315858 1.8315858 1.9375117 1.9375117 1.9892813 1.9892813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33260 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250094 -5.7250094 -3.2478222 -3.2478222 -3.2393699 -3.2393699 -3.2139448 -3.2139448 -1.9855362 -1.9855362 -1.9847598 -1.9847598 -1.9822323 -1.9822323 -1.9806070 -1.9806070 -1.9787051 -1.9787051 -1.9786223 -1.9786223 -1.9769457 -1.9769457 -1.9757880 -1.9757880 -1.9744813 -1.9744813 -1.9730647 -1.9730647 -0.2430752 -0.2430752 -0.0436184 -0.0436184 0.2665221 0.2665221 0.3257087 0.3257087 0.4271350 0.4271350 0.4557870 0.4557870 0.5121382 0.5121382 0.5477730 0.5477730 0.6110216 0.6110216 0.6690036 0.6690036 0.7276800 0.7276800 0.8458236 0.8458236 0.9465278 0.9465278 1.1257016 1.1257016 1.2073454 1.2073454 1.3081371 1.3081371 1.4122755 1.4122755 1.5790053 1.5790053 1.6250309 1.6250309 1.8312722 1.8312722 1.9379902 1.9379902 1.9888876 1.9888876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33205 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250099 -5.7250099 -3.2478159 -3.2478159 -3.2393706 -3.2393706 -3.2139454 -3.2139454 -1.9855399 -1.9855399 -1.9847580 -1.9847580 -1.9822309 -1.9822309 -1.9806124 -1.9806124 -1.9787036 -1.9787036 -1.9786204 -1.9786204 -1.9769459 -1.9769459 -1.9757900 -1.9757900 -1.9744815 -1.9744815 -1.9730648 -1.9730648 -0.2434463 -0.2434463 -0.0438005 -0.0438005 0.2667926 0.2667926 0.3257482 0.3257482 0.4271463 0.4271463 0.4558552 0.4558552 0.5122027 0.5122027 0.5477603 0.5477603 0.6111090 0.6111090 0.6690365 0.6690365 0.7279930 0.7279930 0.8458638 0.8458638 0.9462652 0.9462652 1.1259053 1.1259053 1.2078483 1.2078483 1.3087237 1.3087237 1.4128706 1.4128706 1.5791446 1.5791446 1.6247387 1.6247387 1.8309588 1.8309588 1.9384674 1.9384674 1.9884829 1.9884829 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33150 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250104 -5.7250104 -3.2478095 -3.2478095 -3.2393713 -3.2393713 -3.2139460 -3.2139460 -1.9855437 -1.9855437 -1.9847561 -1.9847561 -1.9822294 -1.9822294 -1.9806179 -1.9806179 -1.9787022 -1.9787022 -1.9786185 -1.9786185 -1.9769462 -1.9769462 -1.9757920 -1.9757920 -1.9744818 -1.9744818 -1.9730649 -1.9730649 -0.2438173 -0.2438173 -0.0439831 -0.0439831 0.2670569 0.2670569 0.3257947 0.3257947 0.4271574 0.4271574 0.4559208 0.4559208 0.5122694 0.5122694 0.5477478 0.5477478 0.6111962 0.6111962 0.6690697 0.6690697 0.7283079 0.7283079 0.8459029 0.8459029 0.9460027 0.9460027 1.1261122 1.1261122 1.2083523 1.2083523 1.3093101 1.3093101 1.4134651 1.4134651 1.5792846 1.5792846 1.6244490 1.6244490 1.8306457 1.8306457 1.9389434 1.9389434 1.9880672 1.9880672 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33095 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250109 -5.7250109 -3.2478031 -3.2478031 -3.2393720 -3.2393720 -3.2139465 -3.2139465 -1.9855474 -1.9855474 -1.9847542 -1.9847542 -1.9822280 -1.9822280 -1.9806234 -1.9806234 -1.9787007 -1.9787007 -1.9786165 -1.9786165 -1.9769465 -1.9769465 -1.9757941 -1.9757941 -1.9744821 -1.9744821 -1.9730650 -1.9730650 -0.2441880 -0.2441880 -0.0441663 -0.0441663 0.2673148 0.2673148 0.3258484 0.3258484 0.4271684 0.4271684 0.4559837 0.4559837 0.5123384 0.5123384 0.5477355 0.5477355 0.6112831 0.6112831 0.6691034 0.6691034 0.7286246 0.7286246 0.8459408 0.8459408 0.9457404 0.9457404 1.1263220 1.1263220 1.2088572 1.2088572 1.3098965 1.3098965 1.4140590 1.4140590 1.5794251 1.5794251 1.6241621 1.6241621 1.8303329 1.8303329 1.9394182 1.9394182 1.9876404 1.9876404 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33040 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250114 -5.7250114 -3.2477967 -3.2477967 -3.2393727 -3.2393727 -3.2139471 -3.2139471 -1.9855512 -1.9855512 -1.9847523 -1.9847523 -1.9822265 -1.9822265 -1.9806289 -1.9806289 -1.9786992 -1.9786992 -1.9786146 -1.9786146 -1.9769468 -1.9769468 -1.9757961 -1.9757961 -1.9744824 -1.9744824 -1.9730651 -1.9730651 -0.2445585 -0.2445585 -0.0443500 -0.0443500 0.2675662 0.2675662 0.3259092 0.3259092 0.4271792 0.4271792 0.4560442 0.4560442 0.5124096 0.5124096 0.5477234 0.5477234 0.6113698 0.6113698 0.6691374 0.6691374 0.7289433 0.7289433 0.8459777 0.8459777 0.9454783 0.9454783 1.1265349 1.1265349 1.2093630 1.2093630 1.3104829 1.3104829 1.4146523 1.4146523 1.5795661 1.5795661 1.6238779 1.6238779 1.8300205 1.8300205 1.9398916 1.9398916 1.9872023 1.9872023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32985 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250119 -5.7250119 -3.2477903 -3.2477903 -3.2393734 -3.2393734 -3.2139477 -3.2139477 -1.9855549 -1.9855549 -1.9847505 -1.9847505 -1.9822251 -1.9822251 -1.9806344 -1.9806344 -1.9786978 -1.9786978 -1.9786127 -1.9786127 -1.9769471 -1.9769471 -1.9757982 -1.9757982 -1.9744827 -1.9744827 -1.9730653 -1.9730653 -0.2449287 -0.2449287 -0.0445342 -0.0445342 0.2678111 0.2678111 0.3259773 0.3259773 0.4271897 0.4271897 0.4561020 0.4561020 0.5124830 0.5124830 0.5477116 0.5477116 0.6114562 0.6114562 0.6691717 0.6691717 0.7292639 0.7292639 0.8460134 0.8460134 0.9452163 0.9452163 1.1267509 1.1267509 1.2098698 1.2098698 1.3110692 1.3110692 1.4152450 1.4152450 1.5797075 1.5797075 1.6235965 1.6235965 1.8297084 1.8297084 1.9403637 1.9403637 1.9867531 1.9867531 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32930 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250124 -5.7250124 -3.2477839 -3.2477839 -3.2393741 -3.2393741 -3.2139483 -3.2139483 -1.9855587 -1.9855587 -1.9847486 -1.9847486 -1.9822236 -1.9822236 -1.9806399 -1.9806399 -1.9786963 -1.9786963 -1.9786107 -1.9786107 -1.9769473 -1.9769473 -1.9758002 -1.9758002 -1.9744830 -1.9744830 -1.9730654 -1.9730654 -0.2452987 -0.2452987 -0.0447190 -0.0447190 0.2680493 0.2680493 0.3260527 0.3260527 0.4272001 0.4272001 0.4561574 0.4561574 0.5125587 0.5125587 0.5476999 0.5476999 0.6115423 0.6115423 0.6692065 0.6692065 0.7295863 0.7295863 0.8460481 0.8460481 0.9449545 0.9449545 1.1269699 1.1269699 1.2103776 1.2103776 1.3116554 1.3116554 1.4158371 1.4158371 1.5798494 1.5798494 1.6233181 1.6233181 1.8293966 1.8293966 1.9408344 1.9408344 1.9862925 1.9862925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32874 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250129 -5.7250129 -3.2477775 -3.2477775 -3.2393748 -3.2393748 -3.2139488 -3.2139488 -1.9855625 -1.9855625 -1.9847467 -1.9847467 -1.9822222 -1.9822222 -1.9806454 -1.9806454 -1.9786948 -1.9786948 -1.9786088 -1.9786088 -1.9769476 -1.9769476 -1.9758023 -1.9758023 -1.9744833 -1.9744833 -1.9730655 -1.9730655 -0.2456684 -0.2456684 -0.0449043 -0.0449043 0.2682808 0.2682808 0.3261356 0.3261356 0.4272104 0.4272104 0.4562102 0.4562102 0.5126365 0.5126365 0.5476885 0.5476885 0.6116281 0.6116281 0.6692417 0.6692417 0.7299107 0.7299107 0.8460816 0.8460816 0.9446929 0.9446929 1.1271920 1.1271920 1.2108862 1.2108862 1.3122415 1.3122415 1.4164285 1.4164285 1.5799915 1.5799915 1.6230426 1.6230426 1.8290852 1.8290852 1.9413038 1.9413038 1.9858206 1.9858206 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32819 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250134 -5.7250134 -3.2477710 -3.2477710 -3.2393755 -3.2393755 -3.2139494 -3.2139494 -1.9855662 -1.9855662 -1.9847448 -1.9847448 -1.9822207 -1.9822207 -1.9806509 -1.9806509 -1.9786933 -1.9786933 -1.9786069 -1.9786069 -1.9769479 -1.9769479 -1.9758043 -1.9758043 -1.9744836 -1.9744836 -1.9730656 -1.9730656 -0.2460379 -0.2460379 -0.0450901 -0.0450901 0.2685054 0.2685054 0.3262259 0.3262259 0.4272204 0.4272204 0.4562604 0.4562604 0.5127164 0.5127164 0.5476773 0.5476773 0.6117136 0.6117136 0.6692772 0.6692772 0.7302370 0.7302370 0.8461140 0.8461140 0.9444315 0.9444315 1.1274171 1.1274171 1.2113958 1.2113958 1.3128274 1.3128274 1.4170193 1.4170193 1.5801340 1.5801340 1.6227701 1.6227701 1.8287741 1.8287741 1.9417718 1.9417718 1.9853374 1.9853374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32764 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250139 -5.7250139 -3.2477646 -3.2477646 -3.2393762 -3.2393762 -3.2139500 -3.2139500 -1.9855700 -1.9855700 -1.9847429 -1.9847429 -1.9822192 -1.9822192 -1.9806565 -1.9806565 -1.9786919 -1.9786919 -1.9786049 -1.9786049 -1.9769482 -1.9769482 -1.9758064 -1.9758064 -1.9744839 -1.9744839 -1.9730657 -1.9730657 -0.2464071 -0.2464071 -0.0452764 -0.0452764 0.2687232 0.2687232 0.3263238 0.3263238 0.4272303 0.4272303 0.4563082 0.4563082 0.5127985 0.5127985 0.5476662 0.5476662 0.6117989 0.6117989 0.6693131 0.6693131 0.7305652 0.7305652 0.8461453 0.8461453 0.9441702 0.9441702 1.1276453 1.1276453 1.2119062 1.2119062 1.3134133 1.3134133 1.4176094 1.4176094 1.5802767 1.5802767 1.6225008 1.6225008 1.8284635 1.8284635 1.9422384 1.9422384 1.9848428 1.9848428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32709 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250145 -5.7250145 -3.2477581 -3.2477581 -3.2393769 -3.2393769 -3.2139506 -3.2139506 -1.9855738 -1.9855738 -1.9847410 -1.9847410 -1.9822178 -1.9822178 -1.9806620 -1.9806620 -1.9786904 -1.9786904 -1.9786029 -1.9786029 -1.9769485 -1.9769485 -1.9758084 -1.9758084 -1.9744841 -1.9744841 -1.9730658 -1.9730658 -0.2467760 -0.2467760 -0.0454632 -0.0454632 0.2689340 0.2689340 0.3264293 0.3264293 0.4272401 0.4272401 0.4563535 0.4563535 0.5128828 0.5128828 0.5476554 0.5476554 0.6118839 0.6118839 0.6693495 0.6693495 0.7308954 0.7308954 0.8461755 0.8461755 0.9439091 0.9439091 1.1278766 1.1278766 1.2124175 1.2124175 1.3139990 1.3139990 1.4181989 1.4181989 1.5804195 1.5804195 1.6222346 1.6222346 1.8281532 1.8281532 1.9427035 1.9427035 1.9843368 1.9843368 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32654 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250150 -5.7250150 -3.2477516 -3.2477516 -3.2393776 -3.2393776 -3.2139512 -3.2139512 -1.9855776 -1.9855776 -1.9847391 -1.9847391 -1.9822163 -1.9822163 -1.9806676 -1.9806676 -1.9786889 -1.9786889 -1.9786010 -1.9786010 -1.9769487 -1.9769487 -1.9758105 -1.9758105 -1.9744844 -1.9744844 -1.9730659 -1.9730659 -0.2471447 -0.2471447 -0.0456505 -0.0456505 0.2691378 0.2691378 0.3265424 0.3265424 0.4272496 0.4272496 0.4563964 0.4563964 0.5129692 0.5129692 0.5476448 0.5476448 0.6119686 0.6119686 0.6693862 0.6693862 0.7312275 0.7312275 0.8462047 0.8462047 0.9436481 0.9436481 1.1281110 1.1281110 1.2129296 1.2129296 1.3145846 1.3145846 1.4187878 1.4187878 1.5805623 1.5805623 1.6219717 1.6219717 1.8278434 1.8278434 1.9431672 1.9431672 1.9838193 1.9838193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32599 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250155 -5.7250155 -3.2477451 -3.2477451 -3.2393783 -3.2393783 -3.2139517 -3.2139517 -1.9855814 -1.9855814 -1.9847372 -1.9847372 -1.9822148 -1.9822148 -1.9806731 -1.9806731 -1.9786874 -1.9786874 -1.9785990 -1.9785990 -1.9769490 -1.9769490 -1.9758125 -1.9758125 -1.9744847 -1.9744847 -1.9730660 -1.9730660 -0.2475131 -0.2475131 -0.0458383 -0.0458383 0.2693345 0.2693345 0.3266633 0.3266633 0.4272590 0.4272590 0.4564367 0.4564367 0.5130577 0.5130577 0.5476344 0.5476344 0.6120530 0.6120530 0.6694233 0.6694233 0.7315615 0.7315615 0.8462327 0.8462327 0.9433873 0.9433873 1.1283484 1.1283484 1.2134426 1.2134426 1.3151701 1.3151701 1.4193760 1.4193760 1.5807052 1.5807052 1.6217121 1.6217121 1.8275340 1.8275340 1.9436294 1.9436294 1.9832904 1.9832904 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32544 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250160 -5.7250160 -3.2477386 -3.2477386 -3.2393790 -3.2393790 -3.2139523 -3.2139523 -1.9855853 -1.9855853 -1.9847353 -1.9847353 -1.9822133 -1.9822133 -1.9806787 -1.9806787 -1.9786859 -1.9786859 -1.9785970 -1.9785970 -1.9769493 -1.9769493 -1.9758146 -1.9758146 -1.9744850 -1.9744850 -1.9730661 -1.9730661 -0.2478813 -0.2478813 -0.0460266 -0.0460266 0.2695240 0.2695240 0.3267919 0.3267919 0.4272682 0.4272682 0.4564747 0.4564747 0.5131483 0.5131483 0.5476243 0.5476243 0.6121371 0.6121371 0.6694609 0.6694609 0.7318974 0.7318974 0.8462596 0.8462596 0.9431267 0.9431267 1.1285889 1.1285889 1.2139564 1.2139564 1.3157553 1.3157553 1.4199636 1.4199636 1.5808480 1.5808480 1.6214560 1.6214560 1.8272250 1.8272250 1.9440901 1.9440901 1.9827501 1.9827501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32489 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250165 -5.7250165 -3.2477321 -3.2477321 -3.2393797 -3.2393797 -3.2139529 -3.2139529 -1.9855891 -1.9855891 -1.9847333 -1.9847333 -1.9822118 -1.9822118 -1.9806843 -1.9806843 -1.9786844 -1.9786844 -1.9785951 -1.9785951 -1.9769496 -1.9769496 -1.9758167 -1.9758167 -1.9744853 -1.9744853 -1.9730662 -1.9730662 -0.2482491 -0.2482491 -0.0462153 -0.0462153 0.2697064 0.2697064 0.3269282 0.3269282 0.4272773 0.4272773 0.4565103 0.4565103 0.5132409 0.5132409 0.5476143 0.5476143 0.6122210 0.6122210 0.6694989 0.6694989 0.7322353 0.7322353 0.8462854 0.8462854 0.9428662 0.9428662 1.1288325 1.1288325 1.2144710 1.2144710 1.3163404 1.3163404 1.4205506 1.4205506 1.5809907 1.5809907 1.6212034 1.6212034 1.8269164 1.8269164 1.9445493 1.9445493 1.9821983 1.9821983 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32434 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250170 -5.7250170 -3.2477256 -3.2477256 -3.2393804 -3.2393804 -3.2139535 -3.2139535 -1.9855929 -1.9855929 -1.9847314 -1.9847314 -1.9822104 -1.9822104 -1.9806899 -1.9806899 -1.9786829 -1.9786829 -1.9785931 -1.9785931 -1.9769499 -1.9769499 -1.9758187 -1.9758187 -1.9744856 -1.9744856 -1.9730663 -1.9730663 -0.2486167 -0.2486167 -0.0464045 -0.0464045 0.2698816 0.2698816 0.3270724 0.3270724 0.4272862 0.4272862 0.4565434 0.4565434 0.5133356 0.5133356 0.5476045 0.5476045 0.6123045 0.6123045 0.6695373 0.6695373 0.7325752 0.7325752 0.8463101 0.8463101 0.9426059 0.9426059 1.1290792 1.1290792 1.2149864 1.2149864 1.3169254 1.3169254 1.4211369 1.4211369 1.5811331 1.5811331 1.6209544 1.6209544 1.8266083 1.8266083 1.9450069 1.9450069 1.9816350 1.9816350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32379 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250175 -5.7250175 -3.2477190 -3.2477190 -3.2393812 -3.2393812 -3.2139541 -3.2139541 -1.9855968 -1.9855968 -1.9847295 -1.9847295 -1.9822089 -1.9822089 -1.9806955 -1.9806955 -1.9786814 -1.9786814 -1.9785911 -1.9785911 -1.9769502 -1.9769502 -1.9758208 -1.9758208 -1.9744859 -1.9744859 -1.9730664 -1.9730664 -0.2489841 -0.2489841 -0.0465942 -0.0465942 0.2700494 0.2700494 0.3272244 0.3272244 0.4272950 0.4272950 0.4565742 0.4565742 0.5134323 0.5134323 0.5475949 0.5475949 0.6123878 0.6123878 0.6695761 0.6695761 0.7329170 0.7329170 0.8463337 0.8463337 0.9423458 0.9423458 1.1293289 1.1293289 1.2155026 1.2155026 1.3175101 1.3175101 1.4217225 1.4217225 1.5812752 1.5812752 1.6207091 1.6207091 1.8263007 1.8263007 1.9454629 1.9454629 1.9810603 1.9810603 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32324 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250180 -5.7250180 -3.2477125 -3.2477125 -3.2393819 -3.2393819 -3.2139547 -3.2139547 -1.9856006 -1.9856006 -1.9847276 -1.9847276 -1.9822074 -1.9822074 -1.9807011 -1.9807011 -1.9786799 -1.9786799 -1.9785891 -1.9785891 -1.9769504 -1.9769504 -1.9758229 -1.9758229 -1.9744862 -1.9744862 -1.9730665 -1.9730665 -0.2493511 -0.2493511 -0.0467844 -0.0467844 0.2702101 0.2702101 0.3273842 0.3273842 0.4273036 0.4273036 0.4566027 0.4566027 0.5135309 0.5135309 0.5475856 0.5475856 0.6124707 0.6124707 0.6696153 0.6696153 0.7332608 0.7332608 0.8463562 0.8463562 0.9420858 0.9420858 1.1295818 1.1295818 1.2160196 1.2160196 1.3180946 1.3180946 1.4223075 1.4223075 1.5814169 1.5814169 1.6204676 1.6204676 1.8259936 1.8259936 1.9459173 1.9459173 1.9804742 1.9804742 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32269 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250185 -5.7250185 -3.2477059 -3.2477059 -3.2393826 -3.2393826 -3.2139553 -3.2139553 -1.9856045 -1.9856045 -1.9847256 -1.9847256 -1.9822059 -1.9822059 -1.9807068 -1.9807068 -1.9786784 -1.9786784 -1.9785871 -1.9785871 -1.9769507 -1.9769507 -1.9758249 -1.9758249 -1.9744865 -1.9744865 -1.9730666 -1.9730666 -0.2497178 -0.2497178 -0.0469750 -0.0469750 0.2703634 0.2703634 0.3275519 0.3275519 0.4273121 0.4273121 0.4566288 0.4566288 0.5136316 0.5136316 0.5475764 0.5475764 0.6125534 0.6125534 0.6696550 0.6696550 0.7336065 0.7336065 0.8463777 0.8463777 0.9418260 0.9418260 1.1298377 1.1298377 1.2165372 1.2165372 1.3186790 1.3186790 1.4228918 1.4228918 1.5815581 1.5815581 1.6202301 1.6202301 1.8256869 1.8256869 1.9463701 1.9463701 1.9798766 1.9798766 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32214 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250190 -5.7250190 -3.2476986 -3.2476986 -3.2393830 -3.2393830 -3.2139550 -3.2139550 -1.9855983 -1.9855983 -1.9847160 -1.9847160 -1.9821934 -1.9821934 -1.9807100 -1.9807100 -1.9786612 -1.9786612 -1.9785735 -1.9785735 -1.9769403 -1.9769403 -1.9758171 -1.9758171 -1.9744705 -1.9744705 -1.9730626 -1.9730626 -0.2500840 -0.2500840 -0.0471659 -0.0471659 0.2705094 0.2705094 0.3277280 0.3277280 0.4273229 0.4273229 0.4566528 0.4566528 0.5137355 0.5137355 0.5475735 0.5475735 0.6126373 0.6126373 0.6696969 0.6696969 0.7339549 0.7339549 0.8464025 0.8464025 0.9415718 0.9415718 1.1300969 1.1300969 1.2170570 1.2170570 1.3192634 1.3192634 1.4234775 1.4234775 1.5817008 1.5817008 1.6200019 1.6200019 1.8253818 1.8253818 1.9468238 1.9468238 1.9792677 1.9792677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32159 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250195 -5.7250195 -3.2476920 -3.2476920 -3.2393837 -3.2393837 -3.2139556 -3.2139556 -1.9856022 -1.9856022 -1.9847140 -1.9847140 -1.9821919 -1.9821919 -1.9807157 -1.9807157 -1.9786597 -1.9786597 -1.9785715 -1.9785715 -1.9769406 -1.9769406 -1.9758192 -1.9758192 -1.9744708 -1.9744708 -1.9730627 -1.9730627 -0.2504502 -0.2504502 -0.0473574 -0.0473574 0.2706481 0.2706481 0.3279113 0.3279113 0.4273311 0.4273311 0.4566744 0.4566744 0.5138400 0.5138400 0.5475648 0.5475648 0.6127193 0.6127193 0.6697374 0.6697374 0.7343046 0.7343046 0.8464218 0.8464218 0.9413123 0.9413123 1.1303590 1.1303590 1.2175761 1.2175761 1.3198473 1.3198473 1.4240605 1.4240605 1.5818407 1.5818407 1.6197724 1.6197724 1.8250762 1.8250762 1.9472733 1.9472733 1.9786474 1.9786474 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32104 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250201 -5.7250201 -3.2476854 -3.2476854 -3.2393844 -3.2393844 -3.2139562 -3.2139562 -1.9856062 -1.9856062 -1.9847121 -1.9847121 -1.9821904 -1.9821904 -1.9807213 -1.9807213 -1.9786581 -1.9786581 -1.9785695 -1.9785695 -1.9769409 -1.9769409 -1.9758213 -1.9758213 -1.9744711 -1.9744711 -1.9730628 -1.9730628 -0.2508160 -0.2508160 -0.0475493 -0.0475493 0.2707794 0.2707794 0.3281024 0.3281024 0.4273392 0.4273392 0.4566937 0.4566937 0.5139464 0.5139464 0.5475562 0.5475562 0.6128011 0.6128011 0.6697785 0.6697785 0.7346563 0.7346563 0.8464399 0.8464399 0.9410530 0.9410530 1.1306242 1.1306242 1.2180960 1.2180960 1.3204309 1.3204309 1.4246428 1.4246428 1.5819799 1.5819799 1.6195472 1.6195472 1.8247711 1.8247711 1.9477210 1.9477210 1.9780158 1.9780158 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32048 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250206 -5.7250206 -3.2476788 -3.2476788 -3.2393851 -3.2393851 -3.2139568 -3.2139568 -1.9856101 -1.9856101 -1.9847101 -1.9847101 -1.9821888 -1.9821888 -1.9807270 -1.9807270 -1.9786566 -1.9786566 -1.9785675 -1.9785675 -1.9769412 -1.9769412 -1.9758234 -1.9758234 -1.9744715 -1.9744715 -1.9730629 -1.9730629 -0.2511816 -0.2511816 -0.0477416 -0.0477416 0.2709035 0.2709035 0.3283014 0.3283014 0.4273471 0.4273471 0.4567109 0.4567109 0.5140547 0.5140547 0.5475478 0.5475478 0.6128826 0.6128826 0.6698199 0.6698199 0.7350099 0.7350099 0.8464570 0.8464570 0.9407938 0.9407938 1.1308925 1.1308925 1.2186165 1.2186165 1.3210143 1.3210143 1.4252245 1.4252245 1.5821181 1.5821181 1.6193263 1.6193263 1.8244665 1.8244665 1.9481670 1.9481670 1.9773729 1.9773729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31993 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250211 -5.7250211 -3.2476722 -3.2476722 -3.2393859 -3.2393859 -3.2139574 -3.2139574 -1.9856140 -1.9856140 -1.9847082 -1.9847082 -1.9821873 -1.9821873 -1.9807327 -1.9807327 -1.9786550 -1.9786550 -1.9785655 -1.9785655 -1.9769415 -1.9769415 -1.9758255 -1.9758255 -1.9744718 -1.9744718 -1.9730631 -1.9730631 -0.2515469 -0.2515469 -0.0479344 -0.0479344 0.2710202 0.2710202 0.3285081 0.3285081 0.4273549 0.4273549 0.4567259 0.4567259 0.5141649 0.5141649 0.5475397 0.5475397 0.6129637 0.6129637 0.6698618 0.6698618 0.7353656 0.7353656 0.8464730 0.8464730 0.9405348 0.9405348 1.1311639 1.1311639 1.2191377 1.2191377 1.3215974 1.3215974 1.4258055 1.4258055 1.5822554 1.5822554 1.6191098 1.6191098 1.8241625 1.8241625 1.9486112 1.9486112 1.9767188 1.9767188 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31938 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250216 -5.7250216 -3.2476656 -3.2476656 -3.2393866 -3.2393866 -3.2139580 -3.2139580 -1.9856179 -1.9856179 -1.9847062 -1.9847062 -1.9821858 -1.9821858 -1.9807384 -1.9807384 -1.9786535 -1.9786535 -1.9785635 -1.9785635 -1.9769418 -1.9769418 -1.9758276 -1.9758276 -1.9744721 -1.9744721 -1.9730632 -1.9730632 -0.2519118 -0.2519118 -0.0481276 -0.0481276 0.2711296 0.2711296 0.3287225 0.3287225 0.4273625 0.4273625 0.4567387 0.4567387 0.5142769 0.5142769 0.5475317 0.5475317 0.6130445 0.6130445 0.6699042 0.6699042 0.7357232 0.7357232 0.8464879 0.8464879 0.9402760 0.9402760 1.1314383 1.1314383 1.2196596 1.2196596 1.3221802 1.3221802 1.4263858 1.4263858 1.5823915 1.5823915 1.6188979 1.6188979 1.8238591 1.8238591 1.9490536 1.9490536 1.9760535 1.9760535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31883 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250221 -5.7250221 -3.2476589 -3.2476589 -3.2393873 -3.2393873 -3.2139586 -3.2139586 -1.9856219 -1.9856219 -1.9847042 -1.9847042 -1.9821843 -1.9821843 -1.9807441 -1.9807441 -1.9786519 -1.9786519 -1.9785615 -1.9785615 -1.9769421 -1.9769421 -1.9758297 -1.9758297 -1.9744724 -1.9744724 -1.9730633 -1.9730633 -0.2522765 -0.2522765 -0.0483212 -0.0483212 0.2712318 0.2712318 0.3289446 0.3289446 0.4273700 0.4273700 0.4567494 0.4567494 0.5143906 0.5143906 0.5475239 0.5475239 0.6131251 0.6131251 0.6699471 0.6699471 0.7360829 0.7360829 0.8465018 0.8465018 0.9400173 0.9400173 1.1317159 1.1317159 1.2201821 1.2201821 1.3227628 1.3227628 1.4269654 1.4269654 1.5825264 1.5825264 1.6186907 1.6186907 1.8235562 1.8235562 1.9494942 1.9494942 1.9753772 1.9753772 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31828 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250227 -5.7250227 -3.2476523 -3.2476523 -3.2393880 -3.2393880 -3.2139592 -3.2139592 -1.9856258 -1.9856258 -1.9847023 -1.9847023 -1.9821828 -1.9821828 -1.9807498 -1.9807498 -1.9786504 -1.9786504 -1.9785595 -1.9785595 -1.9769424 -1.9769424 -1.9758318 -1.9758318 -1.9744727 -1.9744727 -1.9730634 -1.9730634 -0.2526408 -0.2526408 -0.0485152 -0.0485152 0.2713267 0.2713267 0.3291744 0.3291744 0.4273773 0.4273773 0.4567581 0.4567581 0.5145061 0.5145061 0.5475164 0.5475164 0.6132053 0.6132053 0.6699904 0.6699904 0.7364445 0.7364445 0.8465145 0.8465145 0.9397588 0.9397588 1.1319965 1.1319965 1.2207052 1.2207052 1.3233451 1.3233451 1.4275444 1.4275444 1.5826600 1.5826600 1.6184883 1.6184883 1.8232539 1.8232539 1.9499328 1.9499328 1.9746897 1.9746897 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31773 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250232 -5.7250232 -3.2476456 -3.2476456 -3.2393887 -3.2393887 -3.2139598 -3.2139598 -1.9856298 -1.9856298 -1.9847003 -1.9847003 -1.9821813 -1.9821813 -1.9807555 -1.9807555 -1.9786488 -1.9786488 -1.9785574 -1.9785574 -1.9769427 -1.9769427 -1.9758339 -1.9758339 -1.9744731 -1.9744731 -1.9730635 -1.9730635 -0.2530048 -0.2530048 -0.0487096 -0.0487096 0.2714145 0.2714145 0.3294117 0.3294117 0.4273846 0.4273846 0.4567647 0.4567647 0.5146234 0.5146234 0.5475090 0.5475090 0.6132852 0.6132852 0.6700341 0.6700341 0.7368082 0.7368082 0.8465262 0.8465262 0.9395005 0.9395005 1.1322802 1.1322802 1.2212290 1.2212290 1.3239271 1.3239271 1.4281227 1.4281227 1.5827922 1.5827922 1.6182908 1.6182908 1.8229521 1.8229521 1.9503696 1.9503696 1.9739914 1.9739914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31718 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250237 -5.7250237 -3.2476390 -3.2476390 -3.2393895 -3.2393895 -3.2139604 -3.2139604 -1.9856338 -1.9856338 -1.9846983 -1.9846983 -1.9821797 -1.9821797 -1.9807613 -1.9807613 -1.9786472 -1.9786472 -1.9785554 -1.9785554 -1.9769430 -1.9769430 -1.9758360 -1.9758360 -1.9744734 -1.9744734 -1.9730636 -1.9730636 -0.2533685 -0.2533685 -0.0489043 -0.0489043 0.2714951 0.2714951 0.3296566 0.3296566 0.4273917 0.4273917 0.4567692 0.4567692 0.5147423 0.5147423 0.5475018 0.5475018 0.6133648 0.6133648 0.6700784 0.6700784 0.7371739 0.7371739 0.8465369 0.8465369 0.9392423 0.9392423 1.1325670 1.1325670 1.2217533 1.2217533 1.3245088 1.3245088 1.4287004 1.4287004 1.5829227 1.5829227 1.6180984 1.6180984 1.8226510 1.8226510 1.9508044 1.9508044 1.9732822 1.9732822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31663 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250242 -5.7250242 -3.2476323 -3.2476323 -3.2393902 -3.2393902 -3.2139610 -3.2139610 -1.9856377 -1.9856377 -1.9846963 -1.9846963 -1.9821782 -1.9821782 -1.9807670 -1.9807670 -1.9786457 -1.9786457 -1.9785534 -1.9785534 -1.9769433 -1.9769433 -1.9758381 -1.9758381 -1.9744737 -1.9744737 -1.9730637 -1.9730637 -0.2537319 -0.2537319 -0.0490995 -0.0490995 0.2715686 0.2715686 0.3299089 0.3299089 0.4273987 0.4273987 0.4567718 0.4567718 0.5148630 0.5148630 0.5474949 0.5474949 0.6134441 0.6134441 0.6701231 0.6701231 0.7375416 0.7375416 0.8465464 0.8465464 0.9389843 0.9389843 1.1328569 1.1328569 1.2222783 1.2222783 1.3250902 1.3250902 1.4292773 1.4292773 1.5830516 1.5830516 1.6179112 1.6179112 1.8223505 1.8223505 1.9512371 1.9512371 1.9725622 1.9725622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31608 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250247 -5.7250247 -3.2476256 -3.2476256 -3.2393909 -3.2393909 -3.2139616 -3.2139616 -1.9856417 -1.9856417 -1.9846943 -1.9846943 -1.9821767 -1.9821767 -1.9807728 -1.9807728 -1.9786441 -1.9786441 -1.9785514 -1.9785514 -1.9769436 -1.9769436 -1.9758402 -1.9758402 -1.9744740 -1.9744740 -1.9730638 -1.9730638 -0.2540949 -0.2540949 -0.0492951 -0.0492951 0.2716351 0.2716351 0.3301686 0.3301686 0.4274056 0.4274056 0.4567724 0.4567724 0.5149852 0.5149852 0.5474881 0.5474881 0.6135231 0.6135231 0.6701684 0.6701684 0.7379113 0.7379113 0.8465549 0.8465549 0.9387264 0.9387264 1.1331498 1.1331498 1.2228038 1.2228038 1.3256713 1.3256713 1.4298536 1.4298536 1.5831786 1.5831786 1.6177293 1.6177293 1.8220506 1.8220506 1.9516678 1.9516678 1.9718315 1.9718315 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31553 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250253 -5.7250253 -3.2476189 -3.2476189 -3.2393917 -3.2393917 -3.2139622 -3.2139622 -1.9856457 -1.9856457 -1.9846924 -1.9846924 -1.9821751 -1.9821751 -1.9807785 -1.9807785 -1.9786425 -1.9786425 -1.9785493 -1.9785493 -1.9769439 -1.9769439 -1.9758423 -1.9758423 -1.9744744 -1.9744744 -1.9730639 -1.9730639 -0.2544577 -0.2544577 -0.0494910 -0.0494910 0.2716946 0.2716946 0.3304357 0.3304357 0.4274123 0.4274123 0.4567712 0.4567712 0.5151091 0.5151091 0.5474815 0.5474815 0.6136017 0.6136017 0.6702141 0.6702141 0.7382830 0.7382830 0.8465624 0.8465624 0.9384687 0.9384687 1.1334458 1.1334458 1.2233298 1.2233298 1.3262520 1.3262520 1.4304292 1.4304292 1.5833036 1.5833036 1.6175529 1.6175529 1.8217513 1.8217513 1.9520963 1.9520963 1.9710904 1.9710904 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31498 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250258 -5.7250258 -3.2476122 -3.2476122 -3.2393924 -3.2393924 -3.2139628 -3.2139628 -1.9856497 -1.9856497 -1.9846904 -1.9846904 -1.9821736 -1.9821736 -1.9807843 -1.9807843 -1.9786410 -1.9786410 -1.9785473 -1.9785473 -1.9769442 -1.9769442 -1.9758445 -1.9758445 -1.9744747 -1.9744747 -1.9730641 -1.9730641 -0.2548200 -0.2548200 -0.0496873 -0.0496873 0.2717471 0.2717471 0.3307100 0.3307100 0.4274189 0.4274189 0.4567680 0.4567680 0.5152346 0.5152346 0.5474751 0.5474751 0.6136801 0.6136801 0.6702603 0.6702603 0.7386568 0.7386568 0.8465688 0.8465688 0.9382112 0.9382112 1.1337449 1.1337449 1.2238564 1.2238564 1.3268324 1.3268324 1.4310041 1.4310041 1.5834265 1.5834265 1.6173821 1.6173821 1.8214527 1.8214527 1.9525226 1.9525226 1.9703388 1.9703388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31443 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250263 -5.7250263 -3.2476054 -3.2476054 -3.2393931 -3.2393931 -3.2139634 -3.2139634 -1.9856537 -1.9856537 -1.9846884 -1.9846884 -1.9821721 -1.9821721 -1.9807901 -1.9807901 -1.9786394 -1.9786394 -1.9785452 -1.9785452 -1.9769445 -1.9769445 -1.9758466 -1.9758466 -1.9744750 -1.9744750 -1.9730642 -1.9730642 -0.2551821 -0.2551821 -0.0498839 -0.0498839 0.2717929 0.2717929 0.3309914 0.3309914 0.4274254 0.4274254 0.4567630 0.4567630 0.5153616 0.5153616 0.5474690 0.5474690 0.6137581 0.6137581 0.6703070 0.6703070 0.7390326 0.7390326 0.8465741 0.8465741 0.9379539 0.9379539 1.1340471 1.1340471 1.2243835 1.2243835 1.3274125 1.3274125 1.4315783 1.4315783 1.5835472 1.5835472 1.6172171 1.6172171 1.8211547 1.8211547 1.9529465 1.9529465 1.9695771 1.9695771 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31388 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250268 -5.7250268 -3.2475987 -3.2475987 -3.2393938 -3.2393938 -3.2139640 -3.2139640 -1.9856577 -1.9856577 -1.9846864 -1.9846864 -1.9821705 -1.9821705 -1.9807958 -1.9807958 -1.9786378 -1.9786378 -1.9785432 -1.9785432 -1.9769448 -1.9769448 -1.9758487 -1.9758487 -1.9744753 -1.9744753 -1.9730643 -1.9730643 -0.2555438 -0.2555438 -0.0500810 -0.0500810 0.2718318 0.2718318 0.3312798 0.3312798 0.4274318 0.4274318 0.4567562 0.4567562 0.5154901 0.5154901 0.5474630 0.5474630 0.6138358 0.6138358 0.6703542 0.6703542 0.7394104 0.7394104 0.8465784 0.8465784 0.9376967 0.9376967 1.1343524 1.1343524 1.2249112 1.2249112 1.3279922 1.3279922 1.4321518 1.4321518 1.5836656 1.5836656 1.6170580 1.6170580 1.8208574 1.8208574 1.9533680 1.9533680 1.9688053 1.9688053 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31333 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250274 -5.7250274 -3.2475919 -3.2475919 -3.2393946 -3.2393946 -3.2139646 -3.2139646 -1.9856617 -1.9856617 -1.9846843 -1.9846843 -1.9821690 -1.9821690 -1.9808016 -1.9808016 -1.9786362 -1.9786362 -1.9785411 -1.9785411 -1.9769451 -1.9769451 -1.9758508 -1.9758508 -1.9744756 -1.9744756 -1.9730644 -1.9730644 -0.2559052 -0.2559052 -0.0502783 -0.0502783 0.2718641 0.2718641 0.3315753 0.3315753 0.4274381 0.4274381 0.4567476 0.4567476 0.5156202 0.5156202 0.5474572 0.5474572 0.6139132 0.6139132 0.6704020 0.6704020 0.7397903 0.7397903 0.8465817 0.8465817 0.9374396 0.9374396 1.1346607 1.1346607 1.2254393 1.2254393 1.3285716 1.3285716 1.4327247 1.4327247 1.5837814 1.5837814 1.6169049 1.6169049 1.8205607 1.8205607 1.9537867 1.9537867 1.9680238 1.9680238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31278 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250279 -5.7250279 -3.2475852 -3.2475852 -3.2393953 -3.2393953 -3.2139652 -3.2139652 -1.9856657 -1.9856657 -1.9846823 -1.9846823 -1.9821674 -1.9821674 -1.9808074 -1.9808074 -1.9786347 -1.9786347 -1.9785391 -1.9785391 -1.9769454 -1.9769454 -1.9758529 -1.9758529 -1.9744760 -1.9744760 -1.9730645 -1.9730645 -0.2562663 -0.2562663 -0.0504760 -0.0504760 0.2718898 0.2718898 0.3318775 0.3318775 0.4274443 0.4274443 0.4567373 0.4567373 0.5157516 0.5157516 0.5474516 0.5474516 0.6139903 0.6139903 0.6704502 0.6704502 0.7401722 0.7401722 0.8465839 0.8465839 0.9371828 0.9371828 1.1349720 1.1349720 1.2259679 1.2259679 1.3291506 1.3291506 1.4332968 1.4332968 1.5838945 1.5838945 1.6167580 1.6167580 1.8202647 1.8202647 1.9542026 1.9542026 1.9672328 1.9672328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31222 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250284 -5.7250284 -3.2475784 -3.2475784 -3.2393960 -3.2393960 -3.2139658 -3.2139658 -1.9856698 -1.9856698 -1.9846803 -1.9846803 -1.9821659 -1.9821659 -1.9808132 -1.9808132 -1.9786331 -1.9786331 -1.9785370 -1.9785370 -1.9769457 -1.9769457 -1.9758550 -1.9758550 -1.9744763 -1.9744763 -1.9730646 -1.9730646 -0.2566270 -0.2566270 -0.0506741 -0.0506741 0.2719089 0.2719089 0.3321866 0.3321866 0.4274504 0.4274504 0.4567253 0.4567253 0.5158845 0.5158845 0.5474462 0.5474462 0.6140670 0.6140670 0.6704990 0.6704990 0.7405562 0.7405562 0.8465851 0.8465851 0.9369261 0.9369261 1.1352865 1.1352865 1.2264969 1.2264969 1.3297292 1.3297292 1.4338683 1.4338683 1.5840049 1.5840049 1.6166175 1.6166175 1.8199694 1.8199694 1.9546152 1.9546152 1.9664328 1.9664328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31167 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250290 -5.7250290 -3.2475717 -3.2475717 -3.2393968 -3.2393968 -3.2139664 -3.2139664 -1.9856738 -1.9856738 -1.9846783 -1.9846783 -1.9821643 -1.9821643 -1.9808191 -1.9808191 -1.9786315 -1.9786315 -1.9785349 -1.9785349 -1.9769460 -1.9769460 -1.9758571 -1.9758571 -1.9744766 -1.9744766 -1.9730647 -1.9730647 -0.2569874 -0.2569874 -0.0508724 -0.0508724 0.2719216 0.2719216 0.3325022 0.3325022 0.4274564 0.4274564 0.4567116 0.4567116 0.5160188 0.5160188 0.5474410 0.5474410 0.6141435 0.6141435 0.6705482 0.6705482 0.7409422 0.7409422 0.8465853 0.8465853 0.9366695 0.9366695 1.1356040 1.1356040 1.2270264 1.2270264 1.3303075 1.3303075 1.4344391 1.4344391 1.5841123 1.5841123 1.6164835 1.6164835 1.8196749 1.8196749 1.9550241 1.9550241 1.9656243 1.9656243 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31112 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250295 -5.7250295 -3.2475649 -3.2475649 -3.2393975 -3.2393975 -3.2139670 -3.2139670 -1.9856778 -1.9856778 -1.9846763 -1.9846763 -1.9821627 -1.9821627 -1.9808249 -1.9808249 -1.9786299 -1.9786299 -1.9785329 -1.9785329 -1.9769463 -1.9769463 -1.9758593 -1.9758593 -1.9744769 -1.9744769 -1.9730648 -1.9730648 -0.2573474 -0.2573474 -0.0510712 -0.0510712 0.2719279 0.2719279 0.3328244 0.3328244 0.4274623 0.4274623 0.4566963 0.4566963 0.5161544 0.5161544 0.5474361 0.5474361 0.6142196 0.6142196 0.6705981 0.6705981 0.7413303 0.7413303 0.8465844 0.8465844 0.9364132 0.9364132 1.1359245 1.1359245 1.2275564 1.2275564 1.3308853 1.3308853 1.4350092 1.4350092 1.5842166 1.5842166 1.6163561 1.6163561 1.8193810 1.8193810 1.9554286 1.9554286 1.9648081 1.9648081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31057 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250300 -5.7250300 -3.2475581 -3.2475581 -3.2393983 -3.2393983 -3.2139676 -3.2139676 -1.9856819 -1.9856819 -1.9846743 -1.9846743 -1.9821612 -1.9821612 -1.9808307 -1.9808307 -1.9786283 -1.9786283 -1.9785308 -1.9785308 -1.9769466 -1.9769466 -1.9758614 -1.9758614 -1.9744773 -1.9744773 -1.9730649 -1.9730649 -0.2577070 -0.2577070 -0.0512702 -0.0512702 0.2719280 0.2719280 0.3331530 0.3331530 0.4274681 0.4274681 0.4566795 0.4566795 0.5162914 0.5162914 0.5474313 0.5474313 0.6142953 0.6142953 0.6706484 0.6706484 0.7417204 0.7417204 0.8465825 0.8465825 0.9361570 0.9361570 1.1362481 1.1362481 1.2280867 1.2280867 1.3314628 1.3314628 1.4355785 1.4355785 1.5843177 1.5843177 1.6162355 1.6162355 1.8190878 1.8190878 1.9558276 1.9558276 1.9639854 1.9639854 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31002 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250305 -5.7250305 -3.2475513 -3.2475513 -3.2393990 -3.2393990 -3.2139683 -3.2139683 -1.9856859 -1.9856859 -1.9846722 -1.9846722 -1.9821596 -1.9821596 -1.9808365 -1.9808365 -1.9786267 -1.9786267 -1.9785287 -1.9785287 -1.9769469 -1.9769469 -1.9758635 -1.9758635 -1.9744776 -1.9744776 -1.9730650 -1.9730650 -0.2580663 -0.2580663 -0.0514695 -0.0514695 0.2719220 0.2719220 0.3334879 0.3334879 0.4274738 0.4274738 0.4566611 0.4566611 0.5164297 0.5164297 0.5474267 0.5474267 0.6143708 0.6143708 0.6706993 0.6706993 0.7421126 0.7421126 0.8465796 0.8465796 0.9359009 0.9359009 1.1365747 1.1365747 1.2286175 1.2286175 1.3320399 1.3320399 1.4361472 1.4361472 1.5844154 1.5844154 1.6161218 1.6161218 1.8187954 1.8187954 1.9562190 1.9562190 1.9631583 1.9631583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30947 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250311 -5.7250311 -3.2475445 -3.2475445 -3.2393997 -3.2393997 -3.2139689 -3.2139689 -1.9856900 -1.9856900 -1.9846702 -1.9846702 -1.9821580 -1.9821580 -1.9808424 -1.9808424 -1.9786251 -1.9786251 -1.9785266 -1.9785266 -1.9769472 -1.9769472 -1.9758656 -1.9758656 -1.9744779 -1.9744779 -1.9730651 -1.9730651 -0.2584253 -0.2584253 -0.0516692 -0.0516692 0.2719099 0.2719099 0.3338290 0.3338290 0.4274794 0.4274794 0.4566412 0.4566412 0.5165692 0.5165692 0.5474223 0.5474223 0.6144459 0.6144459 0.6707507 0.6707507 0.7425068 0.7425068 0.8465757 0.8465757 0.9356451 0.9356451 1.1369044 1.1369044 1.2291486 1.2291486 1.3326166 1.3326166 1.4367152 1.4367152 1.5845096 1.5845096 1.6160152 1.6160152 1.8185037 1.8185037 1.9565993 1.9565993 1.9623305 1.9623305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30892 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250316 -5.7250316 -3.2475383 -3.2475383 -3.2394005 -3.2394005 -3.2139695 -3.2139695 -1.9857174 -1.9857174 -1.9846687 -1.9846687 -1.9821565 -1.9821565 -1.9808560 -1.9808560 -1.9786246 -1.9786246 -1.9785248 -1.9785248 -1.9769476 -1.9769476 -1.9758776 -1.9758776 -1.9744785 -1.9744785 -1.9730652 -1.9730652 -0.2587839 -0.2587839 -0.0518693 -0.0518693 0.2718918 0.2718918 0.3341760 0.3341760 0.4274846 0.4274846 0.4566195 0.4566195 0.5167096 0.5167096 0.5474145 0.5474145 0.6145199 0.6145199 0.6707999 0.6707999 0.7429027 0.7429027 0.8465701 0.8465701 0.9353892 0.9353892 1.1372368 1.1372368 1.2296794 1.2296794 1.3331929 1.3331929 1.4372820 1.4372820 1.5846001 1.5846001 1.6159157 1.6159157 1.8182127 1.8182127 1.9569603 1.9569603 1.9614946 1.9614946 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30837 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250322 -5.7250322 -3.2475315 -3.2475315 -3.2394012 -3.2394012 -3.2139701 -3.2139701 -1.9857215 -1.9857215 -1.9846666 -1.9846666 -1.9821549 -1.9821549 -1.9808619 -1.9808619 -1.9786230 -1.9786230 -1.9785227 -1.9785227 -1.9769479 -1.9769479 -1.9758797 -1.9758797 -1.9744789 -1.9744789 -1.9730653 -1.9730653 -0.2591421 -0.2591421 -0.0520695 -0.0520695 0.2718679 0.2718679 0.3345291 0.3345291 0.4274900 0.4274900 0.4565968 0.4565968 0.5168516 0.5168516 0.5474105 0.5474105 0.6145943 0.6145943 0.6708524 0.6708524 0.7433010 0.7433010 0.8465641 0.8465641 0.9351336 0.9351336 1.1375725 1.1375725 1.2302113 1.2302113 1.3337687 1.3337687 1.4378486 1.4378486 1.5846868 1.5846868 1.6158237 1.6158237 1.8179225 1.8179225 1.9572855 1.9572855 1.9606983 1.9606983 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30782 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250327 -5.7250327 -3.2475247 -3.2475247 -3.2394020 -3.2394020 -3.2139707 -3.2139707 -1.9857257 -1.9857257 -1.9846646 -1.9846646 -1.9821533 -1.9821533 -1.9808677 -1.9808677 -1.9786214 -1.9786214 -1.9785206 -1.9785206 -1.9769482 -1.9769482 -1.9758819 -1.9758819 -1.9744792 -1.9744792 -1.9730654 -1.9730654 -0.2595000 -0.2595000 -0.0522701 -0.0522701 0.2718383 0.2718383 0.3348880 0.3348880 0.4274954 0.4274954 0.4565726 0.4565726 0.5169946 0.5169946 0.5474067 0.5474067 0.6146685 0.6146685 0.6709055 0.6709055 0.7437015 0.7437015 0.8465572 0.8465572 0.9348783 0.9348783 1.1379113 1.1379113 1.2307435 1.2307435 1.3343442 1.3343442 1.4384144 1.4384144 1.5847696 1.5847696 1.6157393 1.6157393 1.8176330 1.8176330 1.9575256 1.9575256 1.9599755 1.9599755 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30727 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250332 -5.7250332 -3.2475178 -3.2475178 -3.2394027 -3.2394027 -3.2139713 -3.2139713 -1.9857298 -1.9857298 -1.9846625 -1.9846625 -1.9821518 -1.9821518 -1.9808736 -1.9808736 -1.9786198 -1.9786198 -1.9785185 -1.9785185 -1.9769485 -1.9769485 -1.9758840 -1.9758840 -1.9744795 -1.9744795 -1.9730655 -1.9730655 -0.2598575 -0.2598575 -0.0524709 -0.0524709 0.2718030 0.2718030 0.3352526 0.3352526 0.4275007 0.4275007 0.4565471 0.4565471 0.5171388 0.5171388 0.5474031 0.5474031 0.6147423 0.6147423 0.6709591 0.6709591 0.7441040 0.7441040 0.8465493 0.8465493 0.9346231 0.9346231 1.1382530 1.1382530 1.2312760 1.2312760 1.3349192 1.3349192 1.4389796 1.4389796 1.5848484 1.5848484 1.6156625 1.6156625 1.8173444 1.8173444 1.9575441 1.9575441 1.9594627 1.9594627 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30672 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250338 -5.7250338 -3.2475110 -3.2475110 -3.2394034 -3.2394034 -3.2139720 -3.2139720 -1.9857340 -1.9857340 -1.9846605 -1.9846605 -1.9821502 -1.9821502 -1.9808795 -1.9808795 -1.9786182 -1.9786182 -1.9785164 -1.9785164 -1.9769488 -1.9769488 -1.9758861 -1.9758861 -1.9744798 -1.9744798 -1.9730657 -1.9730657 -0.2602146 -0.2602146 -0.0526721 -0.0526721 0.2717622 0.2717622 0.3356227 0.3356227 0.4275059 0.4275059 0.4565202 0.4565202 0.5172841 0.5172841 0.5473997 0.5473997 0.6148158 0.6148158 0.6710134 0.6710134 0.7445086 0.7445086 0.8465404 0.8465404 0.9343681 0.9343681 1.1385978 1.1385978 1.2318088 1.2318088 1.3354938 1.3354938 1.4395440 1.4395440 1.5849229 1.5849229 1.6155934 1.6155934 1.8170565 1.8170565 1.9571620 1.9571620 1.9593393 1.9593393 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30617 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250343 -5.7250343 -3.2475041 -3.2475041 -3.2394042 -3.2394042 -3.2139726 -3.2139726 -1.9857381 -1.9857381 -1.9846584 -1.9846584 -1.9821486 -1.9821486 -1.9808854 -1.9808854 -1.9786166 -1.9786166 -1.9785143 -1.9785143 -1.9769491 -1.9769491 -1.9758883 -1.9758883 -1.9744801 -1.9744801 -1.9730658 -1.9730658 -0.2605714 -0.2605714 -0.0528735 -0.0528735 0.2717160 0.2717160 0.3359982 0.3359982 0.4275111 0.4275111 0.4564922 0.4564922 0.5174304 0.5174304 0.5473965 0.5473965 0.6148889 0.6148889 0.6710682 0.6710682 0.7449153 0.7449153 0.8465305 0.8465305 0.9341132 0.9341132 1.1389456 1.1389456 1.2323419 1.2323419 1.3360680 1.3360680 1.4401078 1.4401078 1.5849932 1.5849932 1.6155323 1.6155323 1.8167693 1.8167693 1.9564727 1.9564727 1.9595117 1.9595117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30562 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250348 -5.7250348 -3.2474972 -3.2474972 -3.2394049 -3.2394049 -3.2139732 -3.2139732 -1.9857423 -1.9857423 -1.9846564 -1.9846564 -1.9821470 -1.9821470 -1.9808913 -1.9808913 -1.9786150 -1.9786150 -1.9785122 -1.9785122 -1.9769494 -1.9769494 -1.9758904 -1.9758904 -1.9744805 -1.9744805 -1.9730659 -1.9730659 -0.2609278 -0.2609278 -0.0530752 -0.0530752 0.2716644 0.2716644 0.3363791 0.3363791 0.4275162 0.4275162 0.4564629 0.4564629 0.5175778 0.5175778 0.5473935 0.5473935 0.6149618 0.6149618 0.6711235 0.6711235 0.7453240 0.7453240 0.8465197 0.8465197 0.9338586 0.9338586 1.1392963 1.1392963 1.2328753 1.2328753 1.3366417 1.3366417 1.4406708 1.4406708 1.5850590 1.5850590 1.6154792 1.6154792 1.8164830 1.8164830 1.9556534 1.9556534 1.9598031 1.9598031 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30507 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250354 -5.7250354 -3.2474903 -3.2474903 -3.2394057 -3.2394057 -3.2139738 -3.2139738 -1.9857464 -1.9857464 -1.9846543 -1.9846543 -1.9821454 -1.9821454 -1.9808973 -1.9808973 -1.9786134 -1.9786134 -1.9785101 -1.9785101 -1.9769497 -1.9769497 -1.9758925 -1.9758925 -1.9744808 -1.9744808 -1.9730660 -1.9730660 -0.2612838 -0.2612838 -0.0532771 -0.0532771 0.2716077 0.2716077 0.3367651 0.3367651 0.4275213 0.4275213 0.4564324 0.4564324 0.5177261 0.5177261 0.5473907 0.5473907 0.6150343 0.6150343 0.6711795 0.6711795 0.7457349 0.7457349 0.8465078 0.8465078 0.9336041 0.9336041 1.1396501 1.1396501 1.2334090 1.2334090 1.3372150 1.3372150 1.4412331 1.4412331 1.5851203 1.5851203 1.6154342 1.6154342 1.8161975 1.8161975 1.9547779 1.9547779 1.9601395 1.9601395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30452 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250359 -5.7250359 -3.2474835 -3.2474835 -3.2394064 -3.2394064 -3.2139744 -3.2139744 -1.9857506 -1.9857506 -1.9846523 -1.9846523 -1.9821438 -1.9821438 -1.9809032 -1.9809032 -1.9786118 -1.9786118 -1.9785079 -1.9785079 -1.9769500 -1.9769500 -1.9758947 -1.9758947 -1.9744811 -1.9744811 -1.9730661 -1.9730661 -0.2616394 -0.2616394 -0.0534793 -0.0534793 0.2715458 0.2715458 0.3371561 0.3371561 0.4275263 0.4275263 0.4564008 0.4564008 0.5178754 0.5178754 0.5473881 0.5473881 0.6151064 0.6151064 0.6712361 0.6712361 0.7461478 0.7461478 0.8464950 0.8464950 0.9333497 0.9333497 1.1400068 1.1400068 1.2339429 1.2339429 1.3377878 1.3377878 1.4417947 1.4417947 1.5851769 1.5851769 1.6153974 1.6153974 1.8159128 1.8159128 1.9538721 1.9538721 1.9604952 1.9604952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30396 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250365 -5.7250365 -3.2474766 -3.2474766 -3.2394072 -3.2394072 -3.2139751 -3.2139751 -1.9857548 -1.9857548 -1.9846502 -1.9846502 -1.9821422 -1.9821422 -1.9809091 -1.9809091 -1.9786102 -1.9786102 -1.9785058 -1.9785058 -1.9769503 -1.9769503 -1.9758968 -1.9758968 -1.9744814 -1.9744814 -1.9730662 -1.9730662 -0.2619946 -0.2619946 -0.0536818 -0.0536818 0.2714790 0.2714790 0.3375520 0.3375520 0.4275313 0.4275313 0.4563681 0.4563681 0.5180256 0.5180256 0.5473857 0.5473857 0.6151782 0.6151782 0.6712932 0.6712932 0.7465628 0.7465628 0.8464813 0.8464813 0.9330956 0.9330956 1.1403666 1.1403666 1.2344770 1.2344770 1.3383602 1.3383602 1.4423555 1.4423555 1.5852288 1.5852288 1.6153691 1.6153691 1.8156290 1.8156290 1.9529463 1.9529463 1.9608601 1.9608601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30341 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250370 -5.7250370 -3.2474696 -3.2474696 -3.2394079 -3.2394079 -3.2139757 -3.2139757 -1.9857590 -1.9857590 -1.9846481 -1.9846481 -1.9821406 -1.9821406 -1.9809151 -1.9809151 -1.9786086 -1.9786086 -1.9785037 -1.9785037 -1.9769507 -1.9769507 -1.9758990 -1.9758990 -1.9744818 -1.9744818 -1.9730663 -1.9730663 -0.2623495 -0.2623495 -0.0538845 -0.0538845 0.2714072 0.2714072 0.3379528 0.3379528 0.4275363 0.4275363 0.4563343 0.4563343 0.5181767 0.5181767 0.5473835 0.5473835 0.6152497 0.6152497 0.6713510 0.6713510 0.7469799 0.7469799 0.8464665 0.8464665 0.9328416 0.9328416 1.1407293 1.1407293 1.2350114 1.2350114 1.3389321 1.3389321 1.4429156 1.4429156 1.5852759 1.5852759 1.6153491 1.6153491 1.8153460 1.8153460 1.9520054 1.9520054 1.9612295 1.9612295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30286 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250375 -5.7250375 -3.2474627 -3.2474627 -3.2394087 -3.2394087 -3.2139763 -3.2139763 -1.9857632 -1.9857632 -1.9846461 -1.9846461 -1.9821390 -1.9821390 -1.9809210 -1.9809210 -1.9786069 -1.9786069 -1.9785015 -1.9785015 -1.9769510 -1.9769510 -1.9759011 -1.9759011 -1.9744821 -1.9744821 -1.9730664 -1.9730664 -0.2627039 -0.2627039 -0.0540875 -0.0540875 0.2713307 0.2713307 0.3383581 0.3383581 0.4275412 0.4275412 0.4562995 0.4562995 0.5183287 0.5183287 0.5473816 0.5473816 0.6153209 0.6153209 0.6714093 0.6714093 0.7473990 0.7473990 0.8464509 0.8464509 0.9325878 0.9325878 1.1410950 1.1410950 1.2355459 1.2355459 1.3395036 1.3395036 1.4434751 1.4434751 1.5853180 1.5853180 1.6153377 1.6153377 1.8150638 1.8150638 1.9510518 1.9510518 1.9616007 1.9616007 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30231 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250381 -5.7250381 -3.2474558 -3.2474558 -3.2394094 -3.2394094 -3.2139769 -3.2139769 -1.9857674 -1.9857674 -1.9846440 -1.9846440 -1.9821374 -1.9821374 -1.9809270 -1.9809270 -1.9786053 -1.9786053 -1.9784994 -1.9784994 -1.9769513 -1.9769513 -1.9759032 -1.9759032 -1.9744824 -1.9744824 -1.9730664 -1.9730664 -0.2630580 -0.2630580 -0.0542907 -0.0542907 0.2712495 0.2712495 0.3387679 0.3387679 0.4275461 0.4275461 0.4562637 0.4562637 0.5184815 0.5184815 0.5473798 0.5473798 0.6153917 0.6153917 0.6714683 0.6714683 0.7478203 0.7478203 0.8464342 0.8464342 0.9323342 0.9323342 1.1414636 1.1414636 1.2360806 1.2360806 1.3400746 1.3400746 1.4440337 1.4440337 1.5853552 1.5853552 1.6153349 1.6153349 1.8147824 1.8147824 1.9500872 1.9500872 1.9619725 1.9619725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30176 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250386 -5.7250386 -3.2474489 -3.2474489 -3.2394102 -3.2394102 -3.2139776 -3.2139776 -1.9857716 -1.9857716 -1.9846419 -1.9846419 -1.9821358 -1.9821358 -1.9809329 -1.9809329 -1.9786037 -1.9786037 -1.9784973 -1.9784973 -1.9769516 -1.9769516 -1.9759054 -1.9759054 -1.9744827 -1.9744827 -1.9730665 -1.9730665 -0.2634117 -0.2634117 -0.0544941 -0.0544941 0.2711638 0.2711638 0.3391822 0.3391822 0.4275510 0.4275510 0.4562270 0.4562270 0.5186350 0.5186350 0.5473783 0.5473783 0.6154622 0.6154622 0.6715278 0.6715278 0.7482437 0.7482437 0.8464167 0.8464167 0.9320807 0.9320807 1.1418352 1.1418352 1.2366155 1.2366155 1.3406451 1.3406451 1.4445917 1.4445917 1.5853873 1.5853873 1.6153407 1.6153407 1.8145019 1.8145019 1.9491124 1.9491124 1.9623441 1.9623441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30121 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250392 -5.7250392 -3.2474419 -3.2474419 -3.2394109 -3.2394109 -3.2139782 -3.2139782 -1.9857758 -1.9857758 -1.9846398 -1.9846398 -1.9821342 -1.9821342 -1.9809389 -1.9809389 -1.9786021 -1.9786021 -1.9784951 -1.9784951 -1.9769519 -1.9769519 -1.9759075 -1.9759075 -1.9744830 -1.9744830 -1.9730666 -1.9730666 -0.2637650 -0.2637650 -0.0546978 -0.0546978 0.2710735 0.2710735 0.3396006 0.3396006 0.4275559 0.4275559 0.4561894 0.4561894 0.5187893 0.5187893 0.5473769 0.5473769 0.6155324 0.6155324 0.6715880 0.6715880 0.7486691 0.7486691 0.8463982 0.8463982 0.9318275 0.9318275 1.1422097 1.1422097 1.2371506 1.2371506 1.3412152 1.3412152 1.4451489 1.4451489 1.5854143 1.5854143 1.6153552 1.6153552 1.8142223 1.8142223 1.9481282 1.9481282 1.9627147 1.9627147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30066 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250397 -5.7250397 -3.2474350 -3.2474350 -3.2394117 -3.2394117 -3.2139788 -3.2139788 -1.9857800 -1.9857800 -1.9846377 -1.9846377 -1.9821326 -1.9821326 -1.9809449 -1.9809449 -1.9786005 -1.9786005 -1.9784930 -1.9784930 -1.9769522 -1.9769522 -1.9759096 -1.9759096 -1.9744834 -1.9744834 -1.9730667 -1.9730667 -0.2641179 -0.2641179 -0.0549017 -0.0549017 0.2709790 0.2709790 0.3400232 0.3400232 0.4275607 0.4275607 0.4561510 0.4561510 0.5189444 0.5189444 0.5473758 0.5473758 0.6156022 0.6156022 0.6716489 0.6716489 0.7490967 0.7490967 0.8463787 0.8463787 0.9315744 0.9315744 1.1425871 1.1425871 1.2376858 1.2376858 1.3417848 1.3417848 1.4457053 1.4457053 1.5854362 1.5854362 1.6153786 1.6153786 1.8139436 1.8139436 1.9471351 1.9471351 1.9630841 1.9630841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30011 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250403 -5.7250403 -3.2474280 -3.2474280 -3.2394125 -3.2394125 -3.2139794 -3.2139794 -1.9857843 -1.9857843 -1.9846356 -1.9846356 -1.9821310 -1.9821310 -1.9809509 -1.9809509 -1.9785988 -1.9785988 -1.9784908 -1.9784908 -1.9769525 -1.9769525 -1.9759118 -1.9759118 -1.9744837 -1.9744837 -1.9730668 -1.9730668 -0.2644704 -0.2644704 -0.0551059 -0.0551059 0.2708801 0.2708801 0.3404498 0.3404498 0.4275656 0.4275656 0.4561117 0.4561117 0.5191001 0.5191001 0.5473749 0.5473749 0.6156717 0.6156717 0.6717103 0.6717103 0.7495263 0.7495263 0.8463584 0.8463584 0.9313215 0.9313215 1.1429675 1.1429675 1.2382211 1.2382211 1.3423539 1.3423539 1.4462611 1.4462611 1.5854529 1.5854529 1.6154107 1.6154107 1.8136657 1.8136657 1.9461333 1.9461333 1.9634520 1.9634520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29956 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250408 -5.7250408 -3.2474210 -3.2474210 -3.2394132 -3.2394132 -3.2139801 -3.2139801 -1.9857885 -1.9857885 -1.9846335 -1.9846335 -1.9821294 -1.9821294 -1.9809568 -1.9809568 -1.9785972 -1.9785972 -1.9784887 -1.9784887 -1.9769528 -1.9769528 -1.9759139 -1.9759139 -1.9744840 -1.9744840 -1.9730669 -1.9730669 -0.2648225 -0.2648225 -0.0553102 -0.0553102 0.2707771 0.2707771 0.3408802 0.3408802 0.4275705 0.4275705 0.4560717 0.4560717 0.5192565 0.5192565 0.5473742 0.5473742 0.6157408 0.6157408 0.6717724 0.6717724 0.7499581 0.7499581 0.8463371 0.8463371 0.9310688 0.9310688 1.1433508 1.1433508 1.2387565 1.2387565 1.3429226 1.3429226 1.4468160 1.4468160 1.5854644 1.5854644 1.6154516 1.6154516 1.8133888 1.8133888 1.9451233 1.9451233 1.9638183 1.9638183 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29901 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250413 -5.7250413 -3.2474141 -3.2474141 -3.2394140 -3.2394140 -3.2139807 -3.2139807 -1.9857927 -1.9857927 -1.9846315 -1.9846315 -1.9821278 -1.9821278 -1.9809628 -1.9809628 -1.9785956 -1.9785956 -1.9784865 -1.9784865 -1.9769531 -1.9769531 -1.9759161 -1.9759161 -1.9744843 -1.9744843 -1.9730670 -1.9730670 -0.2651742 -0.2651742 -0.0555147 -0.0555147 0.2706701 0.2706701 0.3413143 0.3413143 0.4275754 0.4275754 0.4560309 0.4560309 0.5194136 0.5194136 0.5473737 0.5473737 0.6158097 0.6158097 0.6718352 0.6718352 0.7503919 0.7503919 0.8463149 0.8463149 0.9308163 0.9308163 1.1437370 1.1437370 1.2392919 1.2392919 1.3434908 1.3434908 1.4473703 1.4473703 1.5854707 1.5854707 1.6155014 1.6155014 1.8131127 1.8131127 1.9441052 1.9441052 1.9641826 1.9641826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29846 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250419 -5.7250419 -3.2474071 -3.2474071 -3.2394147 -3.2394147 -3.2139813 -3.2139813 -1.9857970 -1.9857970 -1.9846294 -1.9846294 -1.9821262 -1.9821262 -1.9809688 -1.9809688 -1.9785939 -1.9785939 -1.9784843 -1.9784843 -1.9769535 -1.9769535 -1.9759182 -1.9759182 -1.9744847 -1.9744847 -1.9730671 -1.9730671 -0.2655255 -0.2655255 -0.0557195 -0.0557195 0.2705591 0.2705591 0.3417521 0.3417521 0.4275804 0.4275804 0.4559895 0.4559895 0.5195712 0.5195712 0.5473735 0.5473735 0.6158781 0.6158781 0.6718985 0.6718985 0.7508278 0.7508278 0.8462918 0.8462918 0.9305639 0.9305639 1.1441262 1.1441262 1.2398275 1.2398275 1.3440584 1.3440584 1.4479237 1.4479237 1.5854717 1.5854717 1.6155600 1.6155600 1.8128375 1.8128375 1.9430794 1.9430794 1.9645450 1.9645450 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29791 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250424 -5.7250424 -3.2474001 -3.2474001 -3.2394155 -3.2394155 -3.2139819 -3.2139819 -1.9858012 -1.9858012 -1.9846272 -1.9846272 -1.9821246 -1.9821246 -1.9809748 -1.9809748 -1.9785923 -1.9785923 -1.9784822 -1.9784822 -1.9769538 -1.9769538 -1.9759203 -1.9759203 -1.9744850 -1.9744850 -1.9730672 -1.9730672 -0.2658763 -0.2658763 -0.0559245 -0.0559245 0.2704442 0.2704442 0.3421933 0.3421933 0.4275854 0.4275854 0.4559474 0.4559474 0.5197294 0.5197294 0.5473734 0.5473734 0.6159463 0.6159463 0.6719626 0.6719626 0.7512659 0.7512659 0.8462679 0.8462679 0.9303118 0.9303118 1.1445182 1.1445182 1.2403631 1.2403631 1.3446257 1.3446257 1.4484765 1.4484765 1.5854676 1.5854676 1.6156274 1.6156274 1.8125633 1.8125633 1.9420460 1.9420460 1.9649054 1.9649054 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29736 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250430 -5.7250430 -3.2473931 -3.2473931 -3.2394162 -3.2394162 -3.2139826 -3.2139826 -1.9858055 -1.9858055 -1.9846251 -1.9846251 -1.9821229 -1.9821229 -1.9809808 -1.9809808 -1.9785907 -1.9785907 -1.9784800 -1.9784800 -1.9769541 -1.9769541 -1.9759225 -1.9759225 -1.9744853 -1.9744853 -1.9730673 -1.9730673 -0.2662268 -0.2662268 -0.0561296 -0.0561296 0.2703256 0.2703256 0.3426379 0.3426379 0.4275904 0.4275904 0.4559047 0.4559047 0.5198881 0.5198881 0.5473736 0.5473736 0.6160141 0.6160141 0.6720273 0.6720273 0.7517060 0.7517060 0.8462430 0.8462430 0.9300598 0.9300598 1.1449131 1.1449131 1.2408988 1.2408988 1.3451924 1.3451924 1.4490284 1.4490284 1.5854583 1.5854583 1.6157037 1.6157037 1.8122899 1.8122899 1.9410051 1.9410051 1.9652637 1.9652637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29681 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250435 -5.7250435 -3.2473861 -3.2473861 -3.2394170 -3.2394170 -3.2139832 -3.2139832 -1.9858097 -1.9858097 -1.9846230 -1.9846230 -1.9821213 -1.9821213 -1.9809869 -1.9809869 -1.9785890 -1.9785890 -1.9784778 -1.9784778 -1.9769544 -1.9769544 -1.9759246 -1.9759246 -1.9744856 -1.9744856 -1.9730674 -1.9730674 -0.2665769 -0.2665769 -0.0563350 -0.0563350 0.2702033 0.2702033 0.3430856 0.3430856 0.4275955 0.4275955 0.4558614 0.4558614 0.5200474 0.5200474 0.5473740 0.5473740 0.6160816 0.6160816 0.6720926 0.6720926 0.7521482 0.7521482 0.8462172 0.8462172 0.9298080 0.9298080 1.1453109 1.1453109 1.2414344 1.2414344 1.3457586 1.3457586 1.4495796 1.4495796 1.5854438 1.5854438 1.6157887 1.6157887 1.8120176 1.8120176 1.9399570 1.9399570 1.9656197 1.9656197 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29626 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250441 -5.7250441 -3.2473791 -3.2473791 -3.2394178 -3.2394178 -3.2139838 -3.2139838 -1.9858140 -1.9858140 -1.9846209 -1.9846209 -1.9821197 -1.9821197 -1.9809929 -1.9809929 -1.9785874 -1.9785874 -1.9784756 -1.9784756 -1.9769547 -1.9769547 -1.9759268 -1.9759268 -1.9744859 -1.9744859 -1.9730675 -1.9730675 -0.2669265 -0.2669265 -0.0565405 -0.0565405 0.2700774 0.2700774 0.3435365 0.3435365 0.4276007 0.4276007 0.4558176 0.4558176 0.5202071 0.5202071 0.5473746 0.5473746 0.6161487 0.6161487 0.6721587 0.6721587 0.7525926 0.7525926 0.8461905 0.8461905 0.9295564 0.9295564 1.1457115 1.1457115 1.2419701 1.2419701 1.3463244 1.3463244 1.4501300 1.4501300 1.5854242 1.5854242 1.6158825 1.6158825 1.8117461 1.8117461 1.9389019 1.9389019 1.9659736 1.9659736 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29570 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250446 -5.7250446 -3.2473721 -3.2473721 -3.2394185 -3.2394185 -3.2139845 -3.2139845 -1.9858183 -1.9858183 -1.9846188 -1.9846188 -1.9821181 -1.9821181 -1.9809989 -1.9809989 -1.9785857 -1.9785857 -1.9784734 -1.9784734 -1.9769550 -1.9769550 -1.9759289 -1.9759289 -1.9744863 -1.9744863 -1.9730676 -1.9730676 -0.2672757 -0.2672757 -0.0567462 -0.0567462 0.2699481 0.2699481 0.3439904 0.3439904 0.4276059 0.4276059 0.4557733 0.4557733 0.5203672 0.5203672 0.5473755 0.5473755 0.6162155 0.6162155 0.6722254 0.6722254 0.7530390 0.7530390 0.8461630 0.8461630 0.9293050 0.9293050 1.1461150 1.1461150 1.2425058 1.2425058 1.3468897 1.3468897 1.4506796 1.4506796 1.5853995 1.5853995 1.6159850 1.6159850 1.8114756 1.8114756 1.9378398 1.9378398 1.9663252 1.9663252 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29515 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250452 -5.7250452 -3.2473650 -3.2473650 -3.2394193 -3.2394193 -3.2139851 -3.2139851 -1.9858225 -1.9858225 -1.9846167 -1.9846167 -1.9821164 -1.9821164 -1.9810049 -1.9810049 -1.9785841 -1.9785841 -1.9784713 -1.9784713 -1.9769554 -1.9769554 -1.9759310 -1.9759310 -1.9744866 -1.9744866 -1.9730677 -1.9730677 -0.2676245 -0.2676245 -0.0569521 -0.0569521 0.2698153 0.2698153 0.3444471 0.3444471 0.4276113 0.4276113 0.4557285 0.4557285 0.5205278 0.5205278 0.5473766 0.5473766 0.6162819 0.6162819 0.6722928 0.6722928 0.7534876 0.7534876 0.8461346 0.8461346 0.9290538 0.9290538 1.1465214 1.1465214 1.2430414 1.2430414 1.3474545 1.3474545 1.4512285 1.4512285 1.5853698 1.5853698 1.6160962 1.6160962 1.8112060 1.8112060 1.9367709 1.9367709 1.9666744 1.9666744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29460 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250457 -5.7250457 -3.2473580 -3.2473580 -3.2394200 -3.2394200 -3.2139857 -3.2139857 -1.9858268 -1.9858268 -1.9846146 -1.9846146 -1.9821148 -1.9821148 -1.9810110 -1.9810110 -1.9785824 -1.9785824 -1.9784691 -1.9784691 -1.9769557 -1.9769557 -1.9759332 -1.9759332 -1.9744869 -1.9744869 -1.9730678 -1.9730678 -0.2679729 -0.2679729 -0.0571581 -0.0571581 0.2696793 0.2696793 0.3449066 0.3449066 0.4276167 0.4276167 0.4556834 0.4556834 0.5206887 0.5206887 0.5473779 0.5473779 0.6163481 0.6163481 0.6723608 0.6723608 0.7539382 0.7539382 0.8461053 0.8461053 0.9288028 0.9288028 1.1469305 1.1469305 1.2435770 1.2435770 1.3480188 1.3480188 1.4517765 1.4517765 1.5853352 1.5853352 1.6162159 1.6162159 1.8109374 1.8109374 1.9356955 1.9356955 1.9670213 1.9670213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29405 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250463 -5.7250463 -3.2473510 -3.2473510 -3.2394208 -3.2394208 -3.2139864 -3.2139864 -1.9858311 -1.9858311 -1.9846125 -1.9846125 -1.9821132 -1.9821132 -1.9810170 -1.9810170 -1.9785808 -1.9785808 -1.9784669 -1.9784669 -1.9769560 -1.9769560 -1.9759353 -1.9759353 -1.9744872 -1.9744872 -1.9730679 -1.9730679 -0.2683209 -0.2683209 -0.0573644 -0.0573644 0.2695400 0.2695400 0.3453686 0.3453686 0.4276222 0.4276222 0.4556379 0.4556379 0.5208500 0.5208500 0.5473795 0.5473795 0.6164139 0.6164139 0.6724296 0.6724296 0.7543909 0.7543909 0.8460752 0.8460752 0.9285520 0.9285520 1.1473426 1.1473426 1.2441126 1.2441126 1.3485826 1.3485826 1.4523238 1.4523238 1.5852957 1.5852957 1.6163441 1.6163441 1.8106698 1.8106698 1.9346135 1.9346135 1.9673658 1.9673658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29350 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250468 -5.7250468 -3.2473439 -3.2473439 -3.2394216 -3.2394216 -3.2139870 -3.2139870 -1.9858354 -1.9858354 -1.9846103 -1.9846103 -1.9821115 -1.9821115 -1.9810231 -1.9810231 -1.9785791 -1.9785791 -1.9784647 -1.9784647 -1.9769563 -1.9769563 -1.9759375 -1.9759375 -1.9744875 -1.9744875 -1.9730679 -1.9730679 -0.2686684 -0.2686684 -0.0575707 -0.0575707 0.2693976 0.2693976 0.3458332 0.3458332 0.4276279 0.4276279 0.4555920 0.4555920 0.5210117 0.5210117 0.5473813 0.5473813 0.6164793 0.6164793 0.6724991 0.6724991 0.7548458 0.7548458 0.8460442 0.8460442 0.9283014 0.9283014 1.1477574 1.1477574 1.2446481 1.2446481 1.3491460 1.3491460 1.4528703 1.4528703 1.5852514 1.5852514 1.6164807 1.6164807 1.8104031 1.8104031 1.9335252 1.9335252 1.9677080 1.9677080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29295 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250474 -5.7250474 -3.2473369 -3.2473369 -3.2394223 -3.2394223 -3.2139876 -3.2139876 -1.9858397 -1.9858397 -1.9846082 -1.9846082 -1.9821099 -1.9821099 -1.9810291 -1.9810291 -1.9785775 -1.9785775 -1.9784625 -1.9784625 -1.9769566 -1.9769566 -1.9759396 -1.9759396 -1.9744879 -1.9744879 -1.9730680 -1.9730680 -0.2690155 -0.2690155 -0.0577773 -0.0577773 0.2692521 0.2692521 0.3463002 0.3463002 0.4276337 0.4276337 0.4555459 0.4555459 0.5211736 0.5211736 0.5473833 0.5473833 0.6165444 0.6165444 0.6725693 0.6725693 0.7553027 0.7553027 0.8460124 0.8460124 0.9280510 0.9280510 1.1481751 1.1481751 1.2451834 1.2451834 1.3497088 1.3497088 1.4534159 1.4534159 1.5852024 1.5852024 1.6166257 1.6166257 1.8101375 1.8101375 1.9324307 1.9324307 1.9680477 1.9680477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29240 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250479 -5.7250479 -3.2473298 -3.2473298 -3.2394231 -3.2394231 -3.2139883 -3.2139883 -1.9858440 -1.9858440 -1.9846061 -1.9846061 -1.9821083 -1.9821083 -1.9810352 -1.9810352 -1.9785758 -1.9785758 -1.9784603 -1.9784603 -1.9769569 -1.9769569 -1.9759417 -1.9759417 -1.9744882 -1.9744882 -1.9730681 -1.9730681 -0.2693622 -0.2693622 -0.0579840 -0.0579840 0.2691036 0.2691036 0.3467694 0.3467694 0.4276397 0.4276397 0.4554995 0.4554995 0.5213358 0.5213358 0.5473856 0.5473856 0.6166092 0.6166092 0.6726402 0.6726402 0.7557618 0.7557618 0.8459798 0.8459798 0.9278008 0.9278008 1.1485955 1.1485955 1.2457187 1.2457187 1.3502712 1.3502712 1.4539608 1.4539608 1.5851488 1.5851488 1.6167788 1.6167788 1.8098728 1.8098728 1.9313302 1.9313302 1.9683849 1.9683849 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29185 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250485 -5.7250485 -3.2473227 -3.2473227 -3.2394239 -3.2394239 -3.2139889 -3.2139889 -1.9858483 -1.9858483 -1.9846039 -1.9846039 -1.9821066 -1.9821066 -1.9810413 -1.9810413 -1.9785742 -1.9785742 -1.9784581 -1.9784581 -1.9769573 -1.9769573 -1.9759439 -1.9759439 -1.9744885 -1.9744885 -1.9730682 -1.9730682 -0.2697085 -0.2697085 -0.0581908 -0.0581908 0.2689523 0.2689523 0.3472408 0.3472408 0.4276459 0.4276459 0.4554529 0.4554529 0.5214982 0.5214982 0.5473881 0.5473881 0.6166736 0.6166736 0.6727118 0.6727118 0.7562229 0.7562229 0.8459463 0.8459463 0.9275508 0.9275508 1.1490187 1.1490187 1.2462539 1.2462539 1.3508331 1.3508331 1.4545048 1.4545048 1.5850907 1.5850907 1.6169401 1.6169401 1.8096091 1.8096091 1.9302237 1.9302237 1.9687197 1.9687197 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29130 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250490 -5.7250490 -3.2473156 -3.2473156 -3.2394246 -3.2394246 -3.2139895 -3.2139895 -1.9858526 -1.9858526 -1.9846018 -1.9846018 -1.9821050 -1.9821050 -1.9810473 -1.9810473 -1.9785725 -1.9785725 -1.9784559 -1.9784559 -1.9769576 -1.9769576 -1.9759460 -1.9759460 -1.9744888 -1.9744888 -1.9730683 -1.9730683 -0.2700543 -0.2700543 -0.0583978 -0.0583978 0.2687981 0.2687981 0.3477142 0.3477142 0.4276522 0.4276522 0.4554061 0.4554061 0.5216608 0.5216608 0.5473909 0.5473909 0.6167377 0.6167377 0.6727841 0.6727841 0.7566862 0.7566862 0.8459120 0.8459120 0.9273010 0.9273010 1.1494448 1.1494448 1.2467889 1.2467889 1.3513945 1.3513945 1.4550480 1.4550480 1.5850283 1.5850283 1.6171095 1.6171095 1.8093464 1.8093464 1.9291113 1.9291113 1.9690520 1.9690520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29075 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250496 -5.7250496 -3.2473086 -3.2473086 -3.2394254 -3.2394254 -3.2139902 -3.2139902 -1.9858569 -1.9858569 -1.9845997 -1.9845997 -1.9821033 -1.9821033 -1.9810534 -1.9810534 -1.9785709 -1.9785709 -1.9784536 -1.9784536 -1.9769579 -1.9769579 -1.9759482 -1.9759482 -1.9744891 -1.9744891 -1.9730684 -1.9730684 -0.2703997 -0.2703997 -0.0586049 -0.0586049 0.2686412 0.2686412 0.3481895 0.3481895 0.4276587 0.4276587 0.4553592 0.4553592 0.5218236 0.5218236 0.5473939 0.5473939 0.6168014 0.6168014 0.6728571 0.6728571 0.7571515 0.7571515 0.8458768 0.8458768 0.9270514 0.9270514 1.1498735 1.1498735 1.2473237 1.2473237 1.3519554 1.3519554 1.4555903 1.4555903 1.5849615 1.5849615 1.6172867 1.6172867 1.8090847 1.8090847 1.9279933 1.9279933 1.9693818 1.9693818 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29020 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250501 -5.7250501 -3.2473015 -3.2473015 -3.2394262 -3.2394262 -3.2139908 -3.2139908 -1.9858612 -1.9858612 -1.9845975 -1.9845975 -1.9821017 -1.9821017 -1.9810595 -1.9810595 -1.9785692 -1.9785692 -1.9784514 -1.9784514 -1.9769582 -1.9769582 -1.9759503 -1.9759503 -1.9744895 -1.9744895 -1.9730685 -1.9730685 -0.2707446 -0.2707446 -0.0588122 -0.0588122 0.2684816 0.2684816 0.3486666 0.3486666 0.4276654 0.4276654 0.4553123 0.4553123 0.5219866 0.5219866 0.5473972 0.5473972 0.6168649 0.6168649 0.6729309 0.6729309 0.7576190 0.7576190 0.8458409 0.8458409 0.9268020 0.9268020 1.1503051 1.1503051 1.2478584 1.2478584 1.3525159 1.3525159 1.4561319 1.4561319 1.5848906 1.5848906 1.6174717 1.6174717 1.8088240 1.8088240 1.9268698 1.9268698 1.9697090 1.9697090 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28965 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250507 -5.7250507 -3.2472944 -3.2472944 -3.2394269 -3.2394269 -3.2139914 -3.2139914 -1.9858656 -1.9858656 -1.9845954 -1.9845954 -1.9821000 -1.9821000 -1.9810656 -1.9810656 -1.9785675 -1.9785675 -1.9784492 -1.9784492 -1.9769585 -1.9769585 -1.9759524 -1.9759524 -1.9744898 -1.9744898 -1.9730685 -1.9730685 -0.2710891 -0.2710891 -0.0590196 -0.0590196 0.2683194 0.2683194 0.3491455 0.3491455 0.4276724 0.4276724 0.4552652 0.4552652 0.5221497 0.5221497 0.5474007 0.5474007 0.6169279 0.6169279 0.6730055 0.6730055 0.7580885 0.7580885 0.8458041 0.8458041 0.9265529 0.9265529 1.1507394 1.1507394 1.2483929 1.2483929 1.3530759 1.3530759 1.4566725 1.4566725 1.5848157 1.5848157 1.6176644 1.6176644 1.8085644 1.8085644 1.9257407 1.9257407 1.9700337 1.9700337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28910 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250513 -5.7250513 -3.2472873 -3.2472873 -3.2394277 -3.2394277 -3.2139921 -3.2139921 -1.9858699 -1.9858699 -1.9845932 -1.9845932 -1.9820984 -1.9820984 -1.9810717 -1.9810717 -1.9785659 -1.9785659 -1.9784470 -1.9784470 -1.9769589 -1.9769589 -1.9759546 -1.9759546 -1.9744901 -1.9744901 -1.9730686 -1.9730686 -0.2714332 -0.2714332 -0.0592271 -0.0592271 0.2681547 0.2681547 0.3496259 0.3496259 0.4276796 0.4276796 0.4552182 0.4552182 0.5223129 0.5223129 0.5474045 0.5474045 0.6169907 0.6169907 0.6730808 0.6730808 0.7585601 0.7585601 0.8457666 0.8457666 0.9263039 0.9263039 1.1511764 1.1511764 1.2489272 1.2489272 1.3536354 1.3536354 1.4572123 1.4572123 1.5847369 1.5847369 1.6178646 1.6178646 1.8083058 1.8083058 1.9246064 1.9246064 1.9703558 1.9703558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28855 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250518 -5.7250518 -3.2472802 -3.2472802 -3.2394285 -3.2394285 -3.2139927 -3.2139927 -1.9858742 -1.9858742 -1.9845911 -1.9845911 -1.9820967 -1.9820967 -1.9810778 -1.9810778 -1.9785642 -1.9785642 -1.9784448 -1.9784448 -1.9769592 -1.9769592 -1.9759567 -1.9759567 -1.9744904 -1.9744904 -1.9730687 -1.9730687 -0.2717768 -0.2717768 -0.0594347 -0.0594347 0.2679876 0.2679876 0.3501078 0.3501078 0.4276871 0.4276871 0.4551711 0.4551711 0.5224762 0.5224762 0.5474085 0.5474085 0.6170531 0.6170531 0.6731568 0.6731568 0.7590339 0.7590339 0.8457282 0.8457282 0.9260552 0.9260552 1.1516161 1.1516161 1.2494613 1.2494613 1.3541944 1.3541944 1.4577513 1.4577513 1.5846543 1.5846543 1.6180722 1.6180722 1.8080482 1.8080482 1.9234669 1.9234669 1.9706754 1.9706754 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28800 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250524 -5.7250524 -3.2472731 -3.2472731 -3.2394293 -3.2394293 -3.2139934 -3.2139934 -1.9858786 -1.9858786 -1.9845889 -1.9845889 -1.9820951 -1.9820951 -1.9810839 -1.9810839 -1.9785625 -1.9785625 -1.9784425 -1.9784425 -1.9769595 -1.9769595 -1.9759588 -1.9759588 -1.9744907 -1.9744907 -1.9730688 -1.9730688 -0.2721200 -0.2721200 -0.0596424 -0.0596424 0.2678180 0.2678180 0.3505911 0.3505911 0.4276948 0.4276948 0.4551242 0.4551242 0.5226395 0.5226395 0.5474128 0.5474128 0.6171151 0.6171151 0.6732336 0.6732336 0.7595097 0.7595097 0.8456891 0.8456891 0.9258067 0.9258067 1.1520586 1.1520586 1.2499952 1.2499952 1.3547530 1.3547530 1.4582893 1.4582893 1.5845681 1.5845681 1.6182870 1.6182870 1.8077917 1.8077917 1.9223223 1.9223223 1.9709924 1.9709924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28744 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250529 -5.7250529 -3.2472659 -3.2472659 -3.2394300 -3.2394300 -3.2139940 -3.2139940 -1.9858829 -1.9858829 -1.9845868 -1.9845868 -1.9820934 -1.9820934 -1.9810900 -1.9810900 -1.9785609 -1.9785609 -1.9784403 -1.9784403 -1.9769598 -1.9769598 -1.9759610 -1.9759610 -1.9744910 -1.9744910 -1.9730689 -1.9730689 -0.2724627 -0.2724627 -0.0598503 -0.0598503 0.2676462 0.2676462 0.3510756 0.3510756 0.4277029 0.4277029 0.4550773 0.4550773 0.5228029 0.5228029 0.5474174 0.5474174 0.6171769 0.6171769 0.6733111 0.6733111 0.7599876 0.7599876 0.8456492 0.8456492 0.9255584 0.9255584 1.1525038 1.1525038 1.2505287 1.2505287 1.3553111 1.3553111 1.4588265 1.4588265 1.5844783 1.5844783 1.6185090 1.6185090 1.8075361 1.8075361 1.9211728 1.9211728 1.9713068 1.9713068 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28689 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250535 -5.7250535 -3.2472588 -3.2472588 -3.2394308 -3.2394308 -3.2139946 -3.2139946 -1.9858873 -1.9858873 -1.9845846 -1.9845846 -1.9820918 -1.9820918 -1.9810961 -1.9810961 -1.9785592 -1.9785592 -1.9784381 -1.9784381 -1.9769602 -1.9769602 -1.9759631 -1.9759631 -1.9744914 -1.9744914 -1.9730690 -1.9730690 -0.2728050 -0.2728050 -0.0600583 -0.0600583 0.2674720 0.2674720 0.3515613 0.3515613 0.4277112 0.4277112 0.4550305 0.4550305 0.5229662 0.5229662 0.5474222 0.5474222 0.6172382 0.6172382 0.6733895 0.6733895 0.7604676 0.7604676 0.8456085 0.8456085 0.9253103 0.9253103 1.1529516 1.1529516 1.2510621 1.2510621 1.3558687 1.3558687 1.4593628 1.4593628 1.5843852 1.5843852 1.6187380 1.6187380 1.8072817 1.8072817 1.9200184 1.9200184 1.9716185 1.9716185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28634 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250540 -5.7250540 -3.2472517 -3.2472517 -3.2394316 -3.2394316 -3.2139953 -3.2139953 -1.9858916 -1.9858916 -1.9845824 -1.9845824 -1.9820901 -1.9820901 -1.9811022 -1.9811022 -1.9785575 -1.9785575 -1.9784358 -1.9784358 -1.9769605 -1.9769605 -1.9759653 -1.9759653 -1.9744917 -1.9744917 -1.9730690 -1.9730690 -0.2731468 -0.2731468 -0.0602663 -0.0602663 0.2672957 0.2672957 0.3520480 0.3520480 0.4277199 0.4277199 0.4549840 0.4549840 0.5231295 0.5231295 0.5474274 0.5474274 0.6172993 0.6172993 0.6734686 0.6734686 0.7609497 0.7609497 0.8455670 0.8455670 0.9250624 0.9250624 1.1534021 1.1534021 1.2515951 1.2515951 1.3564259 1.3564259 1.4598981 1.4598981 1.5842888 1.5842888 1.6189739 1.6189739 1.8070283 1.8070283 1.9188593 1.9188593 1.9719277 1.9719277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28579 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250546 -5.7250546 -3.2472445 -3.2472445 -3.2394323 -3.2394323 -3.2139959 -3.2139959 -1.9858960 -1.9858960 -1.9845803 -1.9845803 -1.9820885 -1.9820885 -1.9811083 -1.9811083 -1.9785558 -1.9785558 -1.9784336 -1.9784336 -1.9769608 -1.9769608 -1.9759674 -1.9759674 -1.9744920 -1.9744920 -1.9730691 -1.9730691 -0.2734882 -0.2734882 -0.0604745 -0.0604745 0.2671173 0.2671173 0.3525357 0.3525357 0.4277290 0.4277290 0.4549376 0.4549376 0.5232928 0.5232928 0.5474328 0.5474328 0.6173600 0.6173600 0.6735485 0.6735485 0.7614339 0.7614339 0.8455248 0.8455248 0.9248148 0.9248148 1.1538553 1.1538553 1.2521278 1.2521278 1.3569827 1.3569827 1.4604326 1.4604326 1.5841893 1.5841893 1.6192165 1.6192165 1.8067760 1.8067760 1.9176957 1.9176957 1.9722342 1.9722342 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28524 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250552 -5.7250552 -3.2472374 -3.2472374 -3.2394331 -3.2394331 -3.2139966 -3.2139966 -1.9859004 -1.9859004 -1.9845781 -1.9845781 -1.9820868 -1.9820868 -1.9811144 -1.9811144 -1.9785542 -1.9785542 -1.9784313 -1.9784313 -1.9769611 -1.9769611 -1.9759695 -1.9759695 -1.9744923 -1.9744923 -1.9730692 -1.9730692 -0.2738291 -0.2738291 -0.0606827 -0.0606827 0.2669367 0.2669367 0.3530242 0.3530242 0.4277385 0.4277385 0.4548915 0.4548915 0.5234560 0.5234560 0.5474384 0.5474384 0.6174204 0.6174204 0.6736292 0.6736292 0.7619202 0.7619202 0.8454819 0.8454819 0.9245674 0.9245674 1.1543112 1.1543112 1.2526603 1.2526603 1.3575390 1.3575390 1.4609661 1.4609661 1.5840869 1.5840869 1.6194657 1.6194657 1.8065247 1.8065247 1.9165275 1.9165275 1.9725380 1.9725380 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 111.282876968384 Maximum CPU time: 106.210000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28469 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250557 -5.7250557 -3.2472302 -3.2472302 -3.2394339 -3.2394339 -3.2139972 -3.2139972 -1.9859047 -1.9859047 -1.9845759 -1.9845759 -1.9820851 -1.9820851 -1.9811206 -1.9811206 -1.9785525 -1.9785525 -1.9784291 -1.9784291 -1.9769615 -1.9769615 -1.9759717 -1.9759717 -1.9744926 -1.9744926 -1.9730693 -1.9730693 -0.2741695 -0.2741695 -0.0608911 -0.0608911 0.2667542 0.2667542 0.3535134 0.3535134 0.4277483 0.4277483 0.4548457 0.4548457 0.5236191 0.5236191 0.5474444 0.5474444 0.6174804 0.6174804 0.6737107 0.6737107 0.7624085 0.7624085 0.8454382 0.8454382 0.9243203 0.9243203 1.1547696 1.1547696 1.2531923 1.2531923 1.3580948 1.3580948 1.4614986 1.4614986 1.5839816 1.5839816 1.6197213 1.6197213 1.8062745 1.8062745 1.9153549 1.9153549 1.9728392 1.9728392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28414 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250563 -5.7250563 -3.2472231 -3.2472231 -3.2394347 -3.2394347 -3.2139978 -3.2139978 -1.9859091 -1.9859091 -1.9845738 -1.9845738 -1.9820835 -1.9820835 -1.9811267 -1.9811267 -1.9785508 -1.9785508 -1.9784269 -1.9784269 -1.9769618 -1.9769618 -1.9759738 -1.9759738 -1.9744930 -1.9744930 -1.9730694 -1.9730694 -0.2745095 -0.2745095 -0.0610995 -0.0610995 0.2665697 0.2665697 0.3540033 0.3540033 0.4277586 0.4277586 0.4548002 0.4548002 0.5237820 0.5237820 0.5474506 0.5474506 0.6175401 0.6175401 0.6737929 0.6737929 0.7628989 0.7628989 0.8453937 0.8453937 0.9240733 0.9240733 1.1552308 1.1552308 1.2537241 1.2537241 1.3586502 1.3586502 1.4620302 1.4620302 1.5838737 1.5838737 1.6199832 1.6199832 1.8060254 1.8060254 1.9141781 1.9141781 1.9731377 1.9731377 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28359 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250568 -5.7250568 -3.2472159 -3.2472159 -3.2394354 -3.2394354 -3.2139985 -3.2139985 -1.9859135 -1.9859135 -1.9845716 -1.9845716 -1.9820818 -1.9820818 -1.9811328 -1.9811328 -1.9785491 -1.9785491 -1.9784246 -1.9784246 -1.9769621 -1.9769621 -1.9759759 -1.9759759 -1.9744933 -1.9744933 -1.9730694 -1.9730694 -0.2748491 -0.2748491 -0.0613080 -0.0613080 0.2663833 0.2663833 0.3544937 0.3544937 0.4277693 0.4277693 0.4547551 0.4547551 0.5239448 0.5239448 0.5474572 0.5474572 0.6175994 0.6175994 0.6738760 0.6738760 0.7633915 0.7633915 0.8453485 0.8453485 0.9238266 0.9238266 1.1556945 1.1556945 1.2542555 1.2542555 1.3592052 1.3592052 1.4625609 1.4625609 1.5837631 1.5837631 1.6202514 1.6202514 1.8057773 1.8057773 1.9129972 1.9129972 1.9734335 1.9734335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28304 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250574 -5.7250574 -3.2472088 -3.2472088 -3.2394362 -3.2394362 -3.2139991 -3.2139991 -1.9859179 -1.9859179 -1.9845694 -1.9845694 -1.9820801 -1.9820801 -1.9811390 -1.9811390 -1.9785474 -1.9785474 -1.9784223 -1.9784223 -1.9769624 -1.9769624 -1.9759781 -1.9759781 -1.9744936 -1.9744936 -1.9730695 -1.9730695 -0.2751882 -0.2751882 -0.0615166 -0.0615166 0.2661950 0.2661950 0.3549845 0.3549845 0.4277805 0.4277805 0.4547104 0.4547104 0.5241075 0.5241075 0.5474640 0.5474640 0.6176585 0.6176585 0.6739600 0.6739600 0.7638860 0.7638860 0.8453026 0.8453026 0.9235802 0.9235802 1.1561608 1.1561608 1.2547865 1.2547865 1.3597598 1.3597598 1.4630905 1.4630905 1.5836502 1.5836502 1.6205255 1.6205255 1.8055304 1.8055304 1.9118122 1.9118122 1.9737267 1.9737267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28249 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250580 -5.7250580 -3.2472016 -3.2472016 -3.2394370 -3.2394370 -3.2139998 -3.2139998 -1.9859222 -1.9859222 -1.9845672 -1.9845672 -1.9820785 -1.9820785 -1.9811451 -1.9811451 -1.9785457 -1.9785457 -1.9784201 -1.9784201 -1.9769628 -1.9769628 -1.9759802 -1.9759802 -1.9744939 -1.9744939 -1.9730696 -1.9730696 -0.2755268 -0.2755268 -0.0617252 -0.0617252 0.2660049 0.2660049 0.3554756 0.3554756 0.4277922 0.4277922 0.4546661 0.4546661 0.5242699 0.5242699 0.5474711 0.5474711 0.6177171 0.6177171 0.6740447 0.6740447 0.7643827 0.7643827 0.8452560 0.8452560 0.9233340 0.9233340 1.1566297 1.1566297 1.2553170 1.2553170 1.3603139 1.3603139 1.4636192 1.4636192 1.5835349 1.5835349 1.6208056 1.6208056 1.8052845 1.8052845 1.9106233 1.9106233 1.9740171 1.9740171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28194 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250585 -5.7250585 -3.2471944 -3.2471944 -3.2394378 -3.2394378 -3.2140004 -3.2140004 -1.9859266 -1.9859266 -1.9845651 -1.9845651 -1.9820768 -1.9820768 -1.9811512 -1.9811512 -1.9785440 -1.9785440 -1.9784178 -1.9784178 -1.9769631 -1.9769631 -1.9759823 -1.9759823 -1.9744942 -1.9744942 -1.9730697 -1.9730697 -0.2758649 -0.2758649 -0.0619339 -0.0619339 0.2658131 0.2658131 0.3559669 0.3559669 0.4278045 0.4278045 0.4546223 0.4546223 0.5244321 0.5244321 0.5474786 0.5474786 0.6177755 0.6177755 0.6741303 0.6741303 0.7648814 0.7648814 0.8452087 0.8452087 0.9230880 0.9230880 1.1571012 1.1571012 1.2558472 1.2558472 1.3608676 1.3608676 1.4641468 1.4641468 1.5834175 1.5834175 1.6210915 1.6210915 1.8050397 1.8050397 1.9094306 1.9094306 1.9743049 1.9743049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28139 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250591 -5.7250591 -3.2471872 -3.2471872 -3.2394386 -3.2394386 -3.2140011 -3.2140011 -1.9859310 -1.9859310 -1.9845629 -1.9845629 -1.9820751 -1.9820751 -1.9811574 -1.9811574 -1.9785424 -1.9785424 -1.9784156 -1.9784156 -1.9769634 -1.9769634 -1.9759845 -1.9759845 -1.9744945 -1.9744945 -1.9730698 -1.9730698 -0.2762026 -0.2762026 -0.0621427 -0.0621427 0.2656196 0.2656196 0.3564584 0.3564584 0.4278173 0.4278173 0.4545789 0.4545789 0.5245940 0.5245940 0.5474863 0.5474863 0.6178335 0.6178335 0.6742167 0.6742167 0.7653822 0.7653822 0.8451606 0.8451606 0.9228423 0.9228423 1.1575753 1.1575753 1.2563770 1.2563770 1.3614209 1.3614209 1.4646735 1.4646735 1.5832980 1.5832980 1.6213830 1.6213830 1.8047960 1.8047960 1.9082342 1.9082342 1.9745899 1.9745899 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28084 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250596 -5.7250596 -3.2471800 -3.2471800 -3.2394393 -3.2394393 -3.2140017 -3.2140017 -1.9859354 -1.9859354 -1.9845607 -1.9845607 -1.9820734 -1.9820734 -1.9811635 -1.9811635 -1.9785407 -1.9785407 -1.9784133 -1.9784133 -1.9769637 -1.9769637 -1.9759866 -1.9759866 -1.9744948 -1.9744948 -1.9730698 -1.9730698 -0.2765398 -0.2765398 -0.0623516 -0.0623516 0.2654245 0.2654245 0.3569498 0.3569498 0.4278306 0.4278306 0.4545362 0.4545362 0.5247557 0.5247557 0.5474944 0.5474944 0.6178912 0.6178912 0.6743039 0.6743039 0.7658851 0.7658851 0.8451119 0.8451119 0.9225968 0.9225968 1.1580519 1.1580519 1.2569063 1.2569063 1.3619738 1.3619738 1.4651990 1.4651990 1.5831766 1.5831766 1.6216801 1.6216801 1.8045534 1.8045534 1.9070341 1.9070341 1.9748722 1.9748722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28029 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250602 -5.7250602 -3.2471729 -3.2471729 -3.2394401 -3.2394401 -3.2140023 -3.2140023 -1.9859398 -1.9859398 -1.9845585 -1.9845585 -1.9820718 -1.9820718 -1.9811697 -1.9811697 -1.9785390 -1.9785390 -1.9784110 -1.9784110 -1.9769641 -1.9769641 -1.9759887 -1.9759887 -1.9744952 -1.9744952 -1.9730699 -1.9730699 -0.2768766 -0.2768766 -0.0625605 -0.0625605 0.2652277 0.2652277 0.3574412 0.3574412 0.4278446 0.4278446 0.4544940 0.4544940 0.5249171 0.5249171 0.5475028 0.5475028 0.6179485 0.6179485 0.6743920 0.6743920 0.7663900 0.7663900 0.8450624 0.8450624 0.9223516 0.9223516 1.1585311 1.1585311 1.2574351 1.2574351 1.3625263 1.3625263 1.4657236 1.4657236 1.5830535 1.5830535 1.6219825 1.6219825 1.8043119 1.8043119 1.9058306 1.9058306 1.9751518 1.9751518 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27974 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250608 -5.7250608 -3.2471657 -3.2471657 -3.2394409 -3.2394409 -3.2140030 -3.2140030 -1.9859442 -1.9859442 -1.9845563 -1.9845563 -1.9820701 -1.9820701 -1.9811759 -1.9811759 -1.9785373 -1.9785373 -1.9784088 -1.9784088 -1.9769644 -1.9769644 -1.9759908 -1.9759908 -1.9744955 -1.9744955 -1.9730700 -1.9730700 -0.2772128 -0.2772128 -0.0627694 -0.0627694 0.2650294 0.2650294 0.3579323 0.3579323 0.4278592 0.4278592 0.4544524 0.4544524 0.5250782 0.5250782 0.5475115 0.5475115 0.6180055 0.6180055 0.6744810 0.6744810 0.7668970 0.7668970 0.8450123 0.8450123 0.9221067 0.9221067 1.1590128 1.1590128 1.2579635 1.2579635 1.3630784 1.3630784 1.4662470 1.4662470 1.5829286 1.5829286 1.6222902 1.6222902 1.8040715 1.8040715 1.9046237 1.9046237 1.9754286 1.9754286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27919 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250613 -5.7250613 -3.2471585 -3.2471585 -3.2394417 -3.2394417 -3.2140036 -3.2140036 -1.9859486 -1.9859486 -1.9845541 -1.9845541 -1.9820684 -1.9820684 -1.9811820 -1.9811820 -1.9785356 -1.9785356 -1.9784065 -1.9784065 -1.9769647 -1.9769647 -1.9759930 -1.9759930 -1.9744958 -1.9744958 -1.9730701 -1.9730701 -0.2775486 -0.2775486 -0.0629784 -0.0629784 0.2648296 0.2648296 0.3584232 0.3584232 0.4278745 0.4278745 0.4544115 0.4544115 0.5252390 0.5252390 0.5475205 0.5475205 0.6180621 0.6180621 0.6745708 0.6745708 0.7674060 0.7674060 0.8449615 0.8449615 0.9218620 0.9218620 1.1594970 1.1594970 1.2584914 1.2584914 1.3636301 1.3636301 1.4667694 1.4667694 1.5828023 1.5828023 1.6226031 1.6226031 1.8038321 1.8038321 1.9034135 1.9034135 1.9757027 1.9757027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27863 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250619 -5.7250619 -3.2471512 -3.2471512 -3.2394425 -3.2394425 -3.2140043 -3.2140043 -1.9859531 -1.9859531 -1.9845519 -1.9845519 -1.9820667 -1.9820667 -1.9811882 -1.9811882 -1.9785339 -1.9785339 -1.9784042 -1.9784042 -1.9769651 -1.9769651 -1.9759951 -1.9759951 -1.9744961 -1.9744961 -1.9730701 -1.9730701 -0.2778839 -0.2778839 -0.0631874 -0.0631874 0.2646284 0.2646284 0.3589136 0.3589136 0.4278905 0.4278905 0.4543713 0.4543713 0.5253994 0.5253994 0.5475299 0.5475299 0.6181185 0.6181185 0.6746615 0.6746615 0.7679171 0.7679171 0.8449101 0.8449101 0.9216175 0.9216175 1.1599837 1.1599837 1.2590187 1.2590187 1.3641814 1.3641814 1.4672906 1.4672906 1.5826745 1.5826745 1.6229210 1.6229210 1.8035939 1.8035939 1.9022002 1.9022002 1.9759740 1.9759740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27808 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250624 -5.7250624 -3.2471440 -3.2471440 -3.2394432 -3.2394432 -3.2140049 -3.2140049 -1.9859575 -1.9859575 -1.9845497 -1.9845497 -1.9820651 -1.9820651 -1.9811943 -1.9811943 -1.9785322 -1.9785322 -1.9784019 -1.9784019 -1.9769654 -1.9769654 -1.9759972 -1.9759972 -1.9744964 -1.9744964 -1.9730702 -1.9730702 -0.2782188 -0.2782188 -0.0633965 -0.0633965 0.2644257 0.2644257 0.3594035 0.3594035 0.4279072 0.4279072 0.4543318 0.4543318 0.5255594 0.5255594 0.5475396 0.5475396 0.6181745 0.6181745 0.6747531 0.6747531 0.7684303 0.7684303 0.8448579 0.8448579 0.9213733 0.9213733 1.1604728 1.1604728 1.2595456 1.2595456 1.3647324 1.3647324 1.4678107 1.4678107 1.5825454 1.5825454 1.6232438 1.6232438 1.8033568 1.8033568 1.9009837 1.9009837 1.9762426 1.9762426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27753 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250630 -5.7250630 -3.2471368 -3.2471368 -3.2394440 -3.2394440 -3.2140056 -3.2140056 -1.9859619 -1.9859619 -1.9845475 -1.9845475 -1.9820634 -1.9820634 -1.9812005 -1.9812005 -1.9785305 -1.9785305 -1.9783996 -1.9783996 -1.9769657 -1.9769657 -1.9759993 -1.9759993 -1.9744967 -1.9744967 -1.9730703 -1.9730703 -0.2785531 -0.2785531 -0.0636056 -0.0636056 0.2642216 0.2642216 0.3598929 0.3598929 0.4279246 0.4279246 0.4542931 0.4542931 0.5257190 0.5257190 0.5475496 0.5475496 0.6182301 0.6182301 0.6748456 0.6748456 0.7689455 0.7689455 0.8448052 0.8448052 0.9211294 0.9211294 1.1609645 1.1609645 1.2600719 1.2600719 1.3652830 1.3652830 1.4683297 1.4683297 1.5824151 1.5824151 1.6235714 1.6235714 1.8031208 1.8031208 1.8997644 1.8997644 1.9765084 1.9765084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27698 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250636 -5.7250636 -3.2471296 -3.2471296 -3.2394448 -3.2394448 -3.2140062 -3.2140062 -1.9859663 -1.9859663 -1.9845453 -1.9845453 -1.9820617 -1.9820617 -1.9812067 -1.9812067 -1.9785288 -1.9785288 -1.9783974 -1.9783974 -1.9769661 -1.9769661 -1.9760015 -1.9760015 -1.9744971 -1.9744971 -1.9730703 -1.9730703 -0.2788870 -0.2788870 -0.0638147 -0.0638147 0.2640162 0.2640162 0.3603815 0.3603815 0.4279429 0.4279429 0.4542552 0.4542552 0.5258783 0.5258783 0.5475600 0.5475600 0.6182854 0.6182854 0.6749389 0.6749389 0.7694627 0.7694627 0.8447517 0.8447517 0.9208858 0.9208858 1.1614586 1.1614586 1.2605976 1.2605976 1.3658333 1.3658333 1.4688475 1.4688475 1.5822837 1.5822837 1.6239037 1.6239037 1.8028859 1.8028859 1.8985421 1.8985421 1.9767714 1.9767714 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27643 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250641 -5.7250641 -3.2471224 -3.2471224 -3.2394456 -3.2394456 -3.2140069 -3.2140069 -1.9859708 -1.9859708 -1.9845431 -1.9845431 -1.9820600 -1.9820600 -1.9812129 -1.9812129 -1.9785271 -1.9785271 -1.9783951 -1.9783951 -1.9769664 -1.9769664 -1.9760036 -1.9760036 -1.9744974 -1.9744974 -1.9730704 -1.9730704 -0.2792204 -0.2792204 -0.0640239 -0.0640239 0.2638095 0.2638095 0.3608693 0.3608693 0.4279620 0.4279620 0.4542181 0.4542181 0.5260370 0.5260370 0.5475707 0.5475707 0.6183404 0.6183404 0.6750332 0.6750332 0.7699820 0.7699820 0.8446977 0.8446977 0.9206424 0.9206424 1.1619551 1.1619551 1.2611228 1.2611228 1.3663832 1.3663832 1.4693641 1.4693641 1.5821514 1.5821514 1.6242406 1.6242406 1.8026521 1.8026521 1.8973171 1.8973171 1.9770317 1.9770317 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27588 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250647 -5.7250647 -3.2471151 -3.2471151 -3.2394464 -3.2394464 -3.2140075 -3.2140075 -1.9859752 -1.9859752 -1.9845409 -1.9845409 -1.9820583 -1.9820583 -1.9812190 -1.9812190 -1.9785254 -1.9785254 -1.9783928 -1.9783928 -1.9769667 -1.9769667 -1.9760057 -1.9760057 -1.9744977 -1.9744977 -1.9730705 -1.9730705 -0.2795533 -0.2795533 -0.0642331 -0.0642331 0.2636015 0.2636015 0.3613562 0.3613562 0.4279820 0.4279820 0.4541819 0.4541819 0.5261953 0.5261953 0.5475818 0.5475818 0.6183950 0.6183950 0.6751283 0.6751283 0.7705032 0.7705032 0.8446429 0.8446429 0.9203994 0.9203994 1.1624541 1.1624541 1.2616474 1.2616474 1.3669328 1.3669328 1.4698795 1.4698795 1.5820181 1.5820181 1.6245820 1.6245820 1.8024194 1.8024194 1.8960895 1.8960895 1.9772892 1.9772892 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27533 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250653 -5.7250653 -3.2471079 -3.2471079 -3.2394471 -3.2394471 -3.2140082 -3.2140082 -1.9859796 -1.9859796 -1.9845387 -1.9845387 -1.9820566 -1.9820566 -1.9812252 -1.9812252 -1.9785237 -1.9785237 -1.9783905 -1.9783905 -1.9769671 -1.9769671 -1.9760078 -1.9760078 -1.9744980 -1.9744980 -1.9730706 -1.9730706 -0.2798857 -0.2798857 -0.0644423 -0.0644423 0.2633924 0.2633924 0.3618421 0.3618421 0.4280028 0.4280028 0.4541466 0.4541466 0.5263532 0.5263532 0.5475933 0.5475933 0.6184493 0.6184493 0.6752244 0.6752244 0.7710266 0.7710266 0.8445876 0.8445876 0.9201566 0.9201566 1.1629555 1.1629555 1.2621714 1.2621714 1.3674820 1.3674820 1.4703937 1.4703937 1.5818842 1.5818842 1.6249277 1.6249277 1.8021877 1.8021877 1.8948592 1.8948592 1.9775439 1.9775439 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27478 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250658 -5.7250658 -3.2471007 -3.2471007 -3.2394479 -3.2394479 -3.2140088 -3.2140088 -1.9859841 -1.9859841 -1.9845365 -1.9845365 -1.9820550 -1.9820550 -1.9812314 -1.9812314 -1.9785220 -1.9785220 -1.9783882 -1.9783882 -1.9769674 -1.9769674 -1.9760099 -1.9760099 -1.9744983 -1.9744983 -1.9730706 -1.9730706 -0.2802176 -0.2802176 -0.0646515 -0.0646515 0.2631820 0.2631820 0.3623269 0.3623269 0.4280246 0.4280246 0.4541123 0.4541123 0.5265105 0.5265105 0.5476051 0.5476051 0.6185033 0.6185033 0.6753214 0.6753214 0.7715519 0.7715519 0.8445316 0.8445316 0.9199140 0.9199140 1.1634593 1.1634593 1.2626948 1.2626948 1.3680309 1.3680309 1.4709066 1.4709066 1.5817495 1.5817495 1.6252776 1.6252776 1.8019572 1.8019572 1.8936266 1.8936266 1.9777958 1.9777958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27423 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250664 -5.7250664 -3.2470934 -3.2470934 -3.2394487 -3.2394487 -3.2140095 -3.2140095 -1.9859885 -1.9859885 -1.9845343 -1.9845343 -1.9820533 -1.9820533 -1.9812376 -1.9812376 -1.9785202 -1.9785202 -1.9783859 -1.9783859 -1.9769677 -1.9769677 -1.9760121 -1.9760121 -1.9744986 -1.9744986 -1.9730707 -1.9730707 -0.2805491 -0.2805491 -0.0648607 -0.0648607 0.2629705 0.2629705 0.3628104 0.3628104 0.4280474 0.4280474 0.4540789 0.4540789 0.5266673 0.5266673 0.5476173 0.5476173 0.6185570 0.6185570 0.6754193 0.6754193 0.7720793 0.7720793 0.8444751 0.8444751 0.9196718 0.9196718 1.1639654 1.1639654 1.2632175 1.2632175 1.3685795 1.3685795 1.4714183 1.4714183 1.5816143 1.5816143 1.6256318 1.6256318 1.8017278 1.8017278 1.8923916 1.8923916 1.9780449 1.9780449 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27368 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250670 -5.7250670 -3.2470862 -3.2470862 -3.2394495 -3.2394495 -3.2140101 -3.2140101 -1.9859930 -1.9859930 -1.9845321 -1.9845321 -1.9820516 -1.9820516 -1.9812438 -1.9812438 -1.9785185 -1.9785185 -1.9783836 -1.9783836 -1.9769681 -1.9769681 -1.9760142 -1.9760142 -1.9744989 -1.9744989 -1.9730708 -1.9730708 -0.2808800 -0.2808800 -0.0650699 -0.0650699 0.2627578 0.2627578 0.3632926 0.3632926 0.4280711 0.4280711 0.4540466 0.4540466 0.5268236 0.5268236 0.5476299 0.5476299 0.6186103 0.6186103 0.6755181 0.6755181 0.7726087 0.7726087 0.8444179 0.8444179 0.9194299 0.9194299 1.1644740 1.1644740 1.2637396 1.2637396 1.3691279 1.3691279 1.4719287 1.4719287 1.5814787 1.5814787 1.6259900 1.6259900 1.8014994 1.8014994 1.8911544 1.8911544 1.9782912 1.9782912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27313 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250675 -5.7250675 -3.2470789 -3.2470789 -3.2394503 -3.2394503 -3.2140108 -3.2140108 -1.9859974 -1.9859974 -1.9845299 -1.9845299 -1.9820499 -1.9820499 -1.9812500 -1.9812500 -1.9785168 -1.9785168 -1.9783813 -1.9783813 -1.9769684 -1.9769684 -1.9760163 -1.9760163 -1.9744992 -1.9744992 -1.9730708 -1.9730708 -0.2812105 -0.2812105 -0.0652792 -0.0652792 0.2625441 0.2625441 0.3637734 0.3637734 0.4280960 0.4280960 0.4540153 0.4540153 0.5269793 0.5269793 0.5476428 0.5476428 0.6186632 0.6186632 0.6756179 0.6756179 0.7731401 0.7731401 0.8443601 0.8443601 0.9191882 0.9191882 1.1649849 1.1649849 1.2642611 1.2642611 1.3696759 1.3696759 1.4724377 1.4724377 1.5813426 1.5813426 1.6263521 1.6263521 1.8012721 1.8012721 1.8899150 1.8899150 1.9785347 1.9785347 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27258 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250681 -5.7250681 -3.2470717 -3.2470717 -3.2394511 -3.2394511 -3.2140114 -3.2140114 -1.9860019 -1.9860019 -1.9845277 -1.9845277 -1.9820482 -1.9820482 -1.9812562 -1.9812562 -1.9785151 -1.9785151 -1.9783790 -1.9783790 -1.9769687 -1.9769687 -1.9760184 -1.9760184 -1.9744996 -1.9744996 -1.9730709 -1.9730709 -0.2815404 -0.2815404 -0.0654884 -0.0654884 0.2623294 0.2623294 0.3642527 0.3642527 0.4281219 0.4281219 0.4539851 0.4539851 0.5271345 0.5271345 0.5476562 0.5476562 0.6187159 0.6187159 0.6757187 0.6757187 0.7736735 0.7736735 0.8443017 0.8443017 0.9189469 0.9189469 1.1654981 1.1654981 1.2647818 1.2647818 1.3702236 1.3702236 1.4729454 1.4729454 1.5812064 1.5812064 1.6267181 1.6267181 1.8010459 1.8010459 1.8886736 1.8886736 1.9787755 1.9787755 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27203 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250687 -5.7250687 -3.2470644 -3.2470644 -3.2394519 -3.2394519 -3.2140121 -3.2140121 -1.9860063 -1.9860063 -1.9845255 -1.9845255 -1.9820465 -1.9820465 -1.9812624 -1.9812624 -1.9785134 -1.9785134 -1.9783767 -1.9783767 -1.9769691 -1.9769691 -1.9760205 -1.9760205 -1.9744999 -1.9744999 -1.9730710 -1.9730710 -0.2818699 -0.2818699 -0.0656976 -0.0656976 0.2621136 0.2621136 0.3647303 0.3647303 0.4281489 0.4281489 0.4539561 0.4539561 0.5272890 0.5272890 0.5476700 0.5476700 0.6187682 0.6187682 0.6758204 0.6758204 0.7742089 0.7742089 0.8442427 0.8442427 0.9187059 0.9187059 1.1660136 1.1660136 1.2653019 1.2653019 1.3707711 1.3707711 1.4734517 1.4734517 1.5810699 1.5810699 1.6270879 1.6270879 1.8008208 1.8008208 1.8874302 1.8874302 1.9790133 1.9790133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27148 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250692 -5.7250692 -3.2470572 -3.2470572 -3.2394526 -3.2394526 -3.2140127 -3.2140127 -1.9860108 -1.9860108 -1.9845232 -1.9845232 -1.9820448 -1.9820448 -1.9812685 -1.9812685 -1.9785117 -1.9785117 -1.9783744 -1.9783744 -1.9769694 -1.9769694 -1.9760226 -1.9760226 -1.9745002 -1.9745002 -1.9730710 -1.9730710 -0.2821989 -0.2821989 -0.0659068 -0.0659068 0.2618969 0.2618969 0.3652062 0.3652062 0.4281771 0.4281771 0.4539282 0.4539282 0.5274430 0.5274430 0.5476841 0.5476841 0.6188201 0.6188201 0.6759230 0.6759230 0.7747463 0.7747463 0.8441832 0.8441832 0.9184651 0.9184651 1.1665315 1.1665315 1.2658213 1.2658213 1.3713183 1.3713183 1.4739566 1.4739566 1.5809333 1.5809333 1.6274614 1.6274614 1.8005967 1.8005967 1.8861850 1.8861850 1.9792484 1.9792484 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27093 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250698 -5.7250698 -3.2470499 -3.2470499 -3.2394534 -3.2394534 -3.2140134 -3.2140134 -1.9860152 -1.9860152 -1.9845210 -1.9845210 -1.9820431 -1.9820431 -1.9812747 -1.9812747 -1.9785100 -1.9785100 -1.9783721 -1.9783721 -1.9769697 -1.9769697 -1.9760247 -1.9760247 -1.9745005 -1.9745005 -1.9730711 -1.9730711 -0.2825273 -0.2825273 -0.0661160 -0.0661160 0.2616792 0.2616792 0.3656802 0.3656802 0.4282066 0.4282066 0.4539015 0.4539015 0.5275963 0.5275963 0.5476987 0.5476987 0.6188717 0.6188717 0.6760267 0.6760267 0.7752856 0.7752856 0.8441231 0.8441231 0.9182247 0.9182247 1.1670516 1.1670516 1.2663399 1.2663399 1.3718653 1.3718653 1.4744601 1.4744601 1.5807968 1.5807968 1.6278385 1.6278385 1.8003737 1.8003737 1.8849381 1.8849381 1.9794807 1.9794807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27037 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250704 -5.7250704 -3.2470426 -3.2470426 -3.2394542 -3.2394542 -3.2140140 -3.2140140 -1.9860197 -1.9860197 -1.9845188 -1.9845188 -1.9820414 -1.9820414 -1.9812809 -1.9812809 -1.9785082 -1.9785082 -1.9783698 -1.9783698 -1.9769701 -1.9769701 -1.9760268 -1.9760268 -1.9745008 -1.9745008 -1.9730711 -1.9730711 -0.2828553 -0.2828553 -0.0663252 -0.0663252 0.2614605 0.2614605 0.3661523 0.3661523 0.4282372 0.4282372 0.4538761 0.4538761 0.5277490 0.5277490 0.5477137 0.5477137 0.6189230 0.6189230 0.6761313 0.6761313 0.7758270 0.7758270 0.8440624 0.8440624 0.9179846 0.9179846 1.1675741 1.1675741 1.2668578 1.2668578 1.3724120 1.3724120 1.4749622 1.4749622 1.5806603 1.5806603 1.6282191 1.6282191 1.8001517 1.8001517 1.8836896 1.8836896 1.9797102 1.9797102 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26982 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250709 -5.7250709 -3.2470354 -3.2470354 -3.2394550 -3.2394550 -3.2140147 -3.2140147 -1.9860242 -1.9860242 -1.9845166 -1.9845166 -1.9820398 -1.9820398 -1.9812871 -1.9812871 -1.9785065 -1.9785065 -1.9783675 -1.9783675 -1.9769704 -1.9769704 -1.9760290 -1.9760290 -1.9745011 -1.9745011 -1.9730712 -1.9730712 -0.2831827 -0.2831827 -0.0665344 -0.0665344 0.2612410 0.2612410 0.3666223 0.3666223 0.4282692 0.4282692 0.4538519 0.4538519 0.5279010 0.5279010 0.5477291 0.5477291 0.6189740 0.6189740 0.6762369 0.6762369 0.7763704 0.7763704 0.8440011 0.8440011 0.9177448 0.9177448 1.1680988 1.1680988 1.2673750 1.2673750 1.3729585 1.3729585 1.4754627 1.4754627 1.5805240 1.5805240 1.6286032 1.6286032 1.7999307 1.7999307 1.8824395 1.8824395 1.9799368 1.9799368 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26927 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250715 -5.7250715 -3.2470281 -3.2470281 -3.2394558 -3.2394558 -3.2140153 -3.2140153 -1.9860286 -1.9860286 -1.9845143 -1.9845143 -1.9820381 -1.9820381 -1.9812933 -1.9812933 -1.9785048 -1.9785048 -1.9783651 -1.9783651 -1.9769708 -1.9769708 -1.9760311 -1.9760311 -1.9745014 -1.9745014 -1.9730713 -1.9730713 -0.2835097 -0.2835097 -0.0667435 -0.0667435 0.2610207 0.2610207 0.3670901 0.3670901 0.4283025 0.4283025 0.4538291 0.4538291 0.5280523 0.5280523 0.5477449 0.5477449 0.6190246 0.6190246 0.6763435 0.6763435 0.7769157 0.7769157 0.8439393 0.8439393 0.9175054 0.9175054 1.1686257 1.1686257 1.2678914 1.2678914 1.3735048 1.3735048 1.4759617 1.4759617 1.5803879 1.5803879 1.6289905 1.6289905 1.7997107 1.7997107 1.8811880 1.8811880 1.9801606 1.9801606 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26872 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250721 -5.7250721 -3.2470208 -3.2470208 -3.2394566 -3.2394566 -3.2140160 -3.2140160 -1.9860331 -1.9860331 -1.9845121 -1.9845121 -1.9820364 -1.9820364 -1.9812995 -1.9812995 -1.9785031 -1.9785031 -1.9783628 -1.9783628 -1.9769711 -1.9769711 -1.9760332 -1.9760332 -1.9745017 -1.9745017 -1.9730713 -1.9730713 -0.2838362 -0.2838362 -0.0669527 -0.0669527 0.2607995 0.2607995 0.3675557 0.3675557 0.4283372 0.4283372 0.4538077 0.4538077 0.5282029 0.5282029 0.5477612 0.5477612 0.6190749 0.6190749 0.6764511 0.6764511 0.7774630 0.7774630 0.8438770 0.8438770 0.9172662 0.9172662 1.1691549 1.1691549 1.2684071 1.2684071 1.3740508 1.3740508 1.4764592 1.4764592 1.5802522 1.5802522 1.6293812 1.6293812 1.7994918 1.7994918 1.8799352 1.8799352 1.9803816 1.9803816 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26817 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250726 -5.7250726 -3.2470135 -3.2470135 -3.2394574 -3.2394574 -3.2140166 -3.2140166 -1.9860376 -1.9860376 -1.9845099 -1.9845099 -1.9820347 -1.9820347 -1.9813057 -1.9813057 -1.9785014 -1.9785014 -1.9783605 -1.9783605 -1.9769714 -1.9769714 -1.9760353 -1.9760353 -1.9745021 -1.9745021 -1.9730714 -1.9730714 -0.2841621 -0.2841621 -0.0671617 -0.0671617 0.2605774 0.2605774 0.3680189 0.3680189 0.4283733 0.4283733 0.4537876 0.4537876 0.5283528 0.5283528 0.5477779 0.5477779 0.6191249 0.6191249 0.6765597 0.6765597 0.7780122 0.7780122 0.8438141 0.8438141 0.9170274 0.9170274 1.1696862 1.1696862 1.2689219 1.2689219 1.3745967 1.3745967 1.4769552 1.4769552 1.5801169 1.5801169 1.6297750 1.6297750 1.7992738 1.7992738 1.8786812 1.8786812 1.9805997 1.9805997 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26762 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250732 -5.7250732 -3.2470063 -3.2470063 -3.2394581 -3.2394581 -3.2140173 -3.2140173 -1.9860421 -1.9860421 -1.9845076 -1.9845076 -1.9820330 -1.9820330 -1.9813120 -1.9813120 -1.9784996 -1.9784996 -1.9783582 -1.9783582 -1.9769718 -1.9769718 -1.9760374 -1.9760374 -1.9745024 -1.9745024 -1.9730715 -1.9730715 -0.2844875 -0.2844875 -0.0673708 -0.0673708 0.2603546 0.2603546 0.3684796 0.3684796 0.4284109 0.4284109 0.4537690 0.4537690 0.5285020 0.5285020 0.5477950 0.5477950 0.6191745 0.6191745 0.6766693 0.6766693 0.7785634 0.7785634 0.8437507 0.8437507 0.9167890 0.9167890 1.1702198 1.1702198 1.2694359 1.2694359 1.3751424 1.3751424 1.4774495 1.4774495 1.5799821 1.5799821 1.6301720 1.6301720 1.7990568 1.7990568 1.8774261 1.8774261 1.9808151 1.9808151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26707 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250738 -5.7250738 -3.2469990 -3.2469990 -3.2394589 -3.2394589 -3.2140179 -3.2140179 -1.9860466 -1.9860466 -1.9845054 -1.9845054 -1.9820313 -1.9820313 -1.9813182 -1.9813182 -1.9784979 -1.9784979 -1.9783559 -1.9783559 -1.9769721 -1.9769721 -1.9760395 -1.9760395 -1.9745027 -1.9745027 -1.9730715 -1.9730715 -0.2848125 -0.2848125 -0.0675798 -0.0675798 0.2601311 0.2601311 0.3689378 0.3689378 0.4284500 0.4284500 0.4537518 0.4537518 0.5286504 0.5286504 0.5478126 0.5478126 0.6192238 0.6192238 0.6767799 0.6767799 0.7791166 0.7791166 0.8436867 0.8436867 0.9165508 0.9165508 1.1707556 1.1707556 1.2699492 1.2699492 1.3756879 1.3756879 1.4779422 1.4779422 1.5798478 1.5798478 1.6305719 1.6305719 1.7988407 1.7988407 1.8761700 1.8761700 1.9810275 1.9810275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26652 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250743 -5.7250743 -3.2469917 -3.2469917 -3.2394597 -3.2394597 -3.2140186 -3.2140186 -1.9860510 -1.9860510 -1.9845032 -1.9845032 -1.9820296 -1.9820296 -1.9813244 -1.9813244 -1.9784962 -1.9784962 -1.9783535 -1.9783535 -1.9769725 -1.9769725 -1.9760416 -1.9760416 -1.9745030 -1.9745030 -1.9730716 -1.9730716 -0.2851369 -0.2851369 -0.0677888 -0.0677888 0.2599068 0.2599068 0.3693932 0.3693932 0.4284906 0.4284906 0.4537362 0.4537362 0.5287980 0.5287980 0.5478307 0.5478307 0.6192728 0.6192728 0.6768916 0.6768916 0.7796717 0.7796717 0.8436223 0.8436223 0.9163131 0.9163131 1.1712935 1.1712935 1.2704616 1.2704616 1.3762333 1.3762333 1.4784332 1.4784332 1.5797142 1.5797142 1.6309749 1.6309749 1.7986255 1.7986255 1.8749130 1.8749130 1.9812372 1.9812372 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26597 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250749 -5.7250749 -3.2469844 -3.2469844 -3.2394605 -3.2394605 -3.2140192 -3.2140192 -1.9860555 -1.9860555 -1.9845009 -1.9845009 -1.9820279 -1.9820279 -1.9813306 -1.9813306 -1.9784944 -1.9784944 -1.9783512 -1.9783512 -1.9769728 -1.9769728 -1.9760437 -1.9760437 -1.9745033 -1.9745033 -1.9730716 -1.9730716 -0.2854608 -0.2854608 -0.0679977 -0.0679977 0.2596818 0.2596818 0.3698458 0.3698458 0.4285329 0.4285329 0.4537221 0.4537221 0.5289449 0.5289449 0.5478493 0.5478493 0.6193214 0.6193214 0.6770044 0.6770044 0.7802287 0.7802287 0.8435573 0.8435573 0.9160756 0.9160756 1.1718335 1.1718335 1.2709731 1.2709731 1.3767785 1.3767785 1.4789225 1.4789225 1.5795813 1.5795813 1.6313807 1.6313807 1.7984113 1.7984113 1.8736553 1.8736553 1.9814440 1.9814440 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26542 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250755 -5.7250755 -3.2469777 -3.2469777 -3.2394614 -3.2394614 -3.2140205 -3.2140205 -1.9860601 -1.9860601 -1.9844996 -1.9844996 -1.9820443 -1.9820443 -1.9813381 -1.9813381 -1.9784935 -1.9784935 -1.9783894 -1.9783894 -1.9769757 -1.9769757 -1.9760500 -1.9760500 -1.9745052 -1.9745052 -1.9730827 -1.9730827 -0.2857842 -0.2857842 -0.0682067 -0.0682067 0.2594561 0.2594561 0.3702936 0.3702936 0.4285720 0.4285720 0.4537096 0.4537096 0.5290907 0.5290907 0.5478659 0.5478659 0.6193694 0.6193694 0.6771125 0.6771125 0.7807874 0.7807874 0.8434889 0.8434889 0.9158385 0.9158385 1.1723753 1.1723753 1.2714824 1.2714824 1.3773232 1.3773232 1.4794097 1.4794097 1.5794484 1.5794484 1.6317894 1.6317894 1.7981976 1.7981976 1.8723967 1.8723967 1.9816469 1.9816469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26487 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250761 -5.7250761 -3.2469704 -3.2469704 -3.2394621 -3.2394621 -3.2140212 -3.2140212 -1.9860646 -1.9860646 -1.9844974 -1.9844974 -1.9820426 -1.9820426 -1.9813443 -1.9813443 -1.9784918 -1.9784918 -1.9783871 -1.9783871 -1.9769761 -1.9769761 -1.9760521 -1.9760521 -1.9745055 -1.9745055 -1.9730828 -1.9730828 -0.2861070 -0.2861070 -0.0684155 -0.0684155 0.2592298 0.2592298 0.3707403 0.3707403 0.4286176 0.4286176 0.4536988 0.4536988 0.5292359 0.5292359 0.5478854 0.5478854 0.6194173 0.6194173 0.6772273 0.6772273 0.7813483 0.7813483 0.8434230 0.8434230 0.9156018 0.9156018 1.1729196 1.1729196 1.2719922 1.2719922 1.3778682 1.3778682 1.4798955 1.4798955 1.5793171 1.5793171 1.6322008 1.6322008 1.7979851 1.7979851 1.8711377 1.8711377 1.9818481 1.9818481 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26432 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250767 -5.7250767 -3.2469640 -3.2469640 -3.2394630 -3.2394630 -3.2140218 -3.2140218 -1.9860804 -1.9860804 -1.9845062 -1.9845062 -1.9820433 -1.9820433 -1.9813852 -1.9813852 -1.9784967 -1.9784967 -1.9783855 -1.9783855 -1.9769781 -1.9769781 -1.9760555 -1.9760555 -1.9745062 -1.9745062 -1.9730836 -1.9730836 -0.2864298 -0.2864298 -0.0686244 -0.0686244 0.2590027 0.2590027 0.3711817 0.3711817 0.4286641 0.4286641 0.4536890 0.4536890 0.5293797 0.5293797 0.5479032 0.5479032 0.6194649 0.6194649 0.6773358 0.6773358 0.7819100 0.7819100 0.8433554 0.8433554 0.9153653 0.9153653 1.1734656 1.1734656 1.2725009 1.2725009 1.3784129 1.3784129 1.4803786 1.4803786 1.5791862 1.5791862 1.6326142 1.6326142 1.7977731 1.7977731 1.8698762 1.8698762 1.9820459 1.9820459 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26377 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250773 -5.7250773 -3.2469567 -3.2469567 -3.2394638 -3.2394638 -3.2140225 -3.2140225 -1.9860849 -1.9860849 -1.9845040 -1.9845040 -1.9820416 -1.9820416 -1.9813915 -1.9813915 -1.9784950 -1.9784950 -1.9783832 -1.9783832 -1.9769785 -1.9769785 -1.9760576 -1.9760576 -1.9745065 -1.9745065 -1.9730837 -1.9730837 -0.2867516 -0.2867516 -0.0688332 -0.0688332 0.2587751 0.2587751 0.3716220 0.3716220 0.4287132 0.4287132 0.4536816 0.4536816 0.5295233 0.5295233 0.5479237 0.5479237 0.6195122 0.6195122 0.6774528 0.6774528 0.7824747 0.7824747 0.8432884 0.8432884 0.9151293 0.9151293 1.1740141 1.1740141 1.2730089 1.2730089 1.3789577 1.3789577 1.4808607 1.4808607 1.5790568 1.5790568 1.6330309 1.6330309 1.7975622 1.7975622 1.8686166 1.8686166 1.9822413 1.9822413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26322 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250779 -5.7250779 -3.2469494 -3.2469494 -3.2394646 -3.2394646 -3.2140231 -3.2140231 -1.9860894 -1.9860894 -1.9845018 -1.9845018 -1.9820400 -1.9820400 -1.9813977 -1.9813977 -1.9784933 -1.9784933 -1.9783809 -1.9783809 -1.9769788 -1.9769788 -1.9760597 -1.9760597 -1.9745068 -1.9745068 -1.9730838 -1.9730838 -0.2870730 -0.2870730 -0.0690418 -0.0690418 0.2585470 0.2585470 0.3720590 0.3720590 0.4287641 0.4287641 0.4536760 0.4536760 0.5296660 0.5296660 0.5479447 0.5479447 0.6195592 0.6195592 0.6775708 0.6775708 0.7830413 0.7830413 0.8432209 0.8432209 0.9148937 0.9148937 1.1745647 1.1745647 1.2735161 1.2735161 1.3795023 1.3795023 1.4813410 1.4813410 1.5789285 1.5789285 1.6334501 1.6334501 1.7973520 1.7973520 1.8673567 1.8673567 1.9824339 1.9824339 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26267 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250785 -5.7250785 -3.2469421 -3.2469421 -3.2394654 -3.2394654 -3.2140238 -3.2140238 -1.9860940 -1.9860940 -1.9844996 -1.9844996 -1.9820383 -1.9820383 -1.9814040 -1.9814040 -1.9784916 -1.9784916 -1.9783786 -1.9783786 -1.9769792 -1.9769792 -1.9760618 -1.9760618 -1.9745071 -1.9745071 -1.9730839 -1.9730839 -0.2873937 -0.2873937 -0.0692504 -0.0692504 0.2583182 0.2583182 0.3724925 0.3724925 0.4288169 0.4288169 0.4536722 0.4536722 0.5298078 0.5298078 0.5479662 0.5479662 0.6196059 0.6196059 0.6776899 0.6776899 0.7836097 0.7836097 0.8431530 0.8431530 0.9146585 0.9146585 1.1751172 1.1751172 1.2740223 1.2740223 1.3800469 1.3800469 1.4818193 1.4818193 1.5788013 1.5788013 1.6338719 1.6338719 1.7971426 1.7971426 1.8660967 1.8660967 1.9826237 1.9826237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26211 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250790 -5.7250790 -3.2469348 -3.2469348 -3.2394662 -3.2394662 -3.2140244 -3.2140244 -1.9860985 -1.9860985 -1.9844974 -1.9844974 -1.9820367 -1.9820367 -1.9814102 -1.9814102 -1.9784899 -1.9784899 -1.9783764 -1.9783764 -1.9769796 -1.9769796 -1.9760639 -1.9760639 -1.9745074 -1.9745074 -1.9730840 -1.9730840 -0.2877140 -0.2877140 -0.0694589 -0.0694589 0.2580890 0.2580890 0.3729224 0.3729224 0.4288716 0.4288716 0.4536702 0.4536702 0.5299488 0.5299488 0.5479882 0.5479882 0.6196522 0.6196522 0.6778102 0.6778102 0.7841801 0.7841801 0.8430847 0.8430847 0.9144237 0.9144237 1.1756718 1.1756718 1.2745276 1.2745276 1.3805914 1.3805914 1.4822956 1.4822956 1.5786753 1.5786753 1.6342960 1.6342960 1.7969338 1.7969338 1.8648368 1.8648368 1.9828106 1.9828106 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26156 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250796 -5.7250796 -3.2469275 -3.2469275 -3.2394669 -3.2394669 -3.2140251 -3.2140251 -1.9861030 -1.9861030 -1.9844952 -1.9844952 -1.9820350 -1.9820350 -1.9814165 -1.9814165 -1.9784882 -1.9784882 -1.9783741 -1.9783741 -1.9769799 -1.9769799 -1.9760660 -1.9760660 -1.9745078 -1.9745078 -1.9730841 -1.9730841 -0.2880337 -0.2880337 -0.0696673 -0.0696673 0.2578592 0.2578592 0.3733486 0.3733486 0.4289283 0.4289283 0.4536701 0.4536701 0.5300888 0.5300888 0.5480108 0.5480108 0.6196982 0.6196982 0.6779315 0.6779315 0.7847524 0.7847524 0.8430158 0.8430158 0.9141892 0.9141892 1.1762285 1.1762285 1.2750320 1.2750320 1.3811359 1.3811359 1.4827699 1.4827699 1.5785505 1.5785505 1.6347226 1.6347226 1.7967257 1.7967257 1.8635771 1.8635771 1.9829946 1.9829946 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26101 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250802 -5.7250802 -3.2469202 -3.2469202 -3.2394677 -3.2394677 -3.2140258 -3.2140258 -1.9861076 -1.9861076 -1.9844930 -1.9844930 -1.9820334 -1.9820334 -1.9814228 -1.9814228 -1.9784865 -1.9784865 -1.9783718 -1.9783718 -1.9769803 -1.9769803 -1.9760681 -1.9760681 -1.9745081 -1.9745081 -1.9730842 -1.9730842 -0.2883530 -0.2883530 -0.0698756 -0.0698756 0.2576288 0.2576288 0.3737711 0.3737711 0.4289869 0.4289869 0.4536720 0.4536720 0.5302280 0.5302280 0.5480339 0.5480339 0.6197438 0.6197438 0.6780539 0.6780539 0.7853265 0.7853265 0.8429465 0.8429465 0.9139552 0.9139552 1.1767871 1.1767871 1.2755354 1.2755354 1.3816803 1.3816803 1.4832422 1.4832422 1.5784270 1.5784270 1.6351514 1.6351514 1.7965181 1.7965181 1.8623177 1.8623177 1.9831758 1.9831758 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26046 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250807 -5.7250807 -3.2469129 -3.2469129 -3.2394685 -3.2394685 -3.2140264 -3.2140264 -1.9861121 -1.9861121 -1.9844907 -1.9844907 -1.9820317 -1.9820317 -1.9814290 -1.9814290 -1.9784848 -1.9784848 -1.9783695 -1.9783695 -1.9769806 -1.9769806 -1.9760702 -1.9760702 -1.9745084 -1.9745084 -1.9730843 -1.9730843 -0.2886717 -0.2886717 -0.0700839 -0.0700839 0.2573980 0.2573980 0.3741896 0.3741896 0.4290476 0.4290476 0.4536759 0.4536759 0.5303662 0.5303662 0.5480575 0.5480575 0.6197891 0.6197891 0.6781775 0.6781775 0.7859024 0.7859024 0.8428768 0.8428768 0.9137215 0.9137215 1.1773476 1.1773476 1.2760379 1.2760379 1.3822247 1.3822247 1.4837124 1.4837124 1.5783049 1.5783049 1.6355825 1.6355825 1.7963111 1.7963111 1.8610588 1.8610588 1.9833541 1.9833541 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25991 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250813 -5.7250813 -3.2469056 -3.2469056 -3.2394693 -3.2394693 -3.2140271 -3.2140271 -1.9861166 -1.9861166 -1.9844885 -1.9844885 -1.9820301 -1.9820301 -1.9814353 -1.9814353 -1.9784830 -1.9784830 -1.9783672 -1.9783672 -1.9769810 -1.9769810 -1.9760723 -1.9760723 -1.9745087 -1.9745087 -1.9730843 -1.9730843 -0.2889898 -0.2889898 -0.0702921 -0.0702921 0.2571668 0.2571668 0.3746042 0.3746042 0.4291104 0.4291104 0.4536819 0.4536819 0.5305034 0.5305034 0.5480817 0.5480817 0.6198341 0.6198341 0.6783022 0.6783022 0.7864803 0.7864803 0.8428066 0.8428066 0.9134883 0.9134883 1.1779102 1.1779102 1.2765394 1.2765394 1.3827691 1.3827691 1.4841804 1.4841804 1.5781843 1.5781843 1.6360158 1.6360158 1.7961045 1.7961045 1.8598005 1.8598005 1.9835296 1.9835296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25936 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250819 -5.7250819 -3.2468983 -3.2468983 -3.2394701 -3.2394701 -3.2140277 -3.2140277 -1.9861212 -1.9861212 -1.9844863 -1.9844863 -1.9820284 -1.9820284 -1.9814415 -1.9814415 -1.9784813 -1.9784813 -1.9783649 -1.9783649 -1.9769813 -1.9769813 -1.9760743 -1.9760743 -1.9745090 -1.9745090 -1.9730844 -1.9730844 -0.2893074 -0.2893074 -0.0705002 -0.0705002 0.2569351 0.2569351 0.3750147 0.3750147 0.4291753 0.4291753 0.4536899 0.4536899 0.5306397 0.5306397 0.5481065 0.5481065 0.6198788 0.6198788 0.6784280 0.6784280 0.7870599 0.7870599 0.8427360 0.8427360 0.9132554 0.9132554 1.1784746 1.1784746 1.2770399 1.2770399 1.3833135 1.3833135 1.4846463 1.4846463 1.5780651 1.5780651 1.6364512 1.6364512 1.7958983 1.7958983 1.8585429 1.8585429 1.9837022 1.9837022 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25881 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250826 -5.7250826 -3.2468913 -3.2468913 -3.2394714 -3.2394714 -3.2140292 -3.2140292 -1.9861294 -1.9861294 -1.9845040 -1.9845040 -1.9820334 -1.9820334 -1.9814548 -1.9814548 -1.9784925 -1.9784925 -1.9783668 -1.9783668 -1.9769822 -1.9769822 -1.9761017 -1.9761017 -1.9745094 -1.9745094 -1.9731115 -1.9731115 -0.2896246 -0.2896246 -0.0707085 -0.0707085 0.2567028 0.2567028 0.3754208 0.3754208 0.4292421 0.4292421 0.4536998 0.4536998 0.5307695 0.5307695 0.5481309 0.5481309 0.6199226 0.6199226 0.6785528 0.6785528 0.7876359 0.7876359 0.8426643 0.8426643 0.9130220 0.9130220 1.1790407 1.1790407 1.2775393 1.2775393 1.3838575 1.3838575 1.4851100 1.4851100 1.5779473 1.5779473 1.6368862 1.6368862 1.7956906 1.7956906 1.8572837 1.8572837 1.9838660 1.9838660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25826 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250831 -5.7250831 -3.2468839 -3.2468839 -3.2394722 -3.2394722 -3.2140299 -3.2140299 -1.9861339 -1.9861339 -1.9845018 -1.9845018 -1.9820317 -1.9820317 -1.9814611 -1.9814611 -1.9784908 -1.9784908 -1.9783645 -1.9783645 -1.9769826 -1.9769826 -1.9761039 -1.9761039 -1.9745097 -1.9745097 -1.9731116 -1.9731116 -0.2899411 -0.2899411 -0.0709164 -0.0709164 0.2564702 0.2564702 0.3758227 0.3758227 0.4293113 0.4293113 0.4537121 0.4537121 0.5309039 0.5309039 0.5481568 0.5481568 0.6199666 0.6199666 0.6786809 0.6786809 0.7882192 0.7882192 0.8425928 0.8425928 0.9127900 0.9127900 1.1796090 1.1796090 1.2780378 1.2780378 1.3844020 1.3844020 1.4855713 1.4855713 1.5778313 1.5778313 1.6373257 1.6373257 1.7954850 1.7954850 1.8560281 1.8560281 1.9840328 1.9840328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25771 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250837 -5.7250837 -3.2468766 -3.2468766 -3.2394730 -3.2394730 -3.2140306 -3.2140306 -1.9861385 -1.9861385 -1.9844995 -1.9844995 -1.9820300 -1.9820300 -1.9814674 -1.9814674 -1.9784891 -1.9784891 -1.9783622 -1.9783622 -1.9769830 -1.9769830 -1.9761060 -1.9761060 -1.9745100 -1.9745100 -1.9731117 -1.9731117 -0.2902572 -0.2902572 -0.0711242 -0.0711242 0.2562372 0.2562372 0.3762203 0.3762203 0.4293827 0.4293827 0.4537268 0.4537268 0.5310372 0.5310372 0.5481833 0.5481833 0.6200103 0.6200103 0.6788102 0.6788102 0.7888043 0.7888043 0.8425210 0.8425210 0.9125585 0.9125585 1.1801792 1.1801792 1.2785353 1.2785353 1.3849465 1.3849465 1.4860304 1.4860304 1.5777169 1.5777169 1.6377671 1.6377671 1.7952796 1.7952796 1.8547736 1.8547736 1.9841968 1.9841968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25716 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250843 -5.7250843 -3.2468693 -3.2468693 -3.2394738 -3.2394738 -3.2140312 -3.2140312 -1.9861430 -1.9861430 -1.9844973 -1.9844973 -1.9820284 -1.9820284 -1.9814737 -1.9814737 -1.9784873 -1.9784873 -1.9783599 -1.9783599 -1.9769833 -1.9769833 -1.9761081 -1.9761081 -1.9745103 -1.9745103 -1.9731119 -1.9731119 -0.2905727 -0.2905727 -0.0713319 -0.0713319 0.2560039 0.2560039 0.3766133 0.3766133 0.4294564 0.4294564 0.4537437 0.4537437 0.5311695 0.5311695 0.5482104 0.5482104 0.6200537 0.6200537 0.6789406 0.6789406 0.7893913 0.7893913 0.8424487 0.8424487 0.9123274 0.9123274 1.1807512 1.1807512 1.2790318 1.2790318 1.3854911 1.3854911 1.4864871 1.4864871 1.5776042 1.5776042 1.6382105 1.6382105 1.7950743 1.7950743 1.8535206 1.8535206 1.9843578 1.9843578 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25661 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250849 -5.7250849 -3.2468620 -3.2468620 -3.2394746 -3.2394746 -3.2140319 -3.2140319 -1.9861476 -1.9861476 -1.9844951 -1.9844951 -1.9820267 -1.9820267 -1.9814800 -1.9814800 -1.9784856 -1.9784856 -1.9783576 -1.9783576 -1.9769837 -1.9769837 -1.9761102 -1.9761102 -1.9745107 -1.9745107 -1.9731120 -1.9731120 -0.2908876 -0.2908876 -0.0715395 -0.0715395 0.2557702 0.2557702 0.3770017 0.3770017 0.4295324 0.4295324 0.4537629 0.4537629 0.5313008 0.5313008 0.5482380 0.5482380 0.6200967 0.6200967 0.6790723 0.6790723 0.7899800 0.7899800 0.8423760 0.8423760 0.9120967 0.9120967 1.1813250 1.1813250 1.2795273 1.2795273 1.3860357 1.3860357 1.4869414 1.4869414 1.5774933 1.5774933 1.6386557 1.6386557 1.7948690 1.7948690 1.8522690 1.8522690 1.9845160 1.9845160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25606 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250854 -5.7250854 -3.2468547 -3.2468547 -3.2394753 -3.2394753 -3.2140325 -3.2140325 -1.9861522 -1.9861522 -1.9844928 -1.9844928 -1.9820251 -1.9820251 -1.9814863 -1.9814863 -1.9784839 -1.9784839 -1.9783553 -1.9783553 -1.9769840 -1.9769840 -1.9761123 -1.9761123 -1.9745110 -1.9745110 -1.9731122 -1.9731122 -0.2912020 -0.2912020 -0.0717470 -0.0717470 0.2555361 0.2555361 0.3773854 0.3773854 0.4296106 0.4296106 0.4537846 0.4537846 0.5314310 0.5314310 0.5482663 0.5482663 0.6201394 0.6201394 0.6792051 0.6792051 0.7905706 0.7905706 0.8423030 0.8423030 0.9118665 0.9118665 1.1819007 1.1819007 1.2800217 1.2800217 1.3865804 1.3865804 1.4873932 1.4873932 1.5773842 1.5773842 1.6391027 1.6391027 1.7946637 1.7946637 1.8510193 1.8510193 1.9846712 1.9846712 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25551 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250860 -5.7250860 -3.2468473 -3.2468473 -3.2394761 -3.2394761 -3.2140332 -3.2140332 -1.9861567 -1.9861567 -1.9844906 -1.9844906 -1.9820234 -1.9820234 -1.9814925 -1.9814925 -1.9784822 -1.9784822 -1.9783530 -1.9783530 -1.9769844 -1.9769844 -1.9761144 -1.9761144 -1.9745113 -1.9745113 -1.9731123 -1.9731123 -0.2915159 -0.2915159 -0.0719544 -0.0719544 0.2553018 0.2553018 0.3777643 0.3777643 0.4296912 0.4296912 0.4538088 0.4538088 0.5315602 0.5315602 0.5482952 0.5482952 0.6201817 0.6201817 0.6793391 0.6793391 0.7911629 0.7911629 0.8422295 0.8422295 0.9116368 0.9116368 1.1824782 1.1824782 1.2805150 1.2805150 1.3871252 1.3871252 1.4878426 1.4878426 1.5772770 1.5772770 1.6395515 1.6395515 1.7944581 1.7944581 1.8497714 1.8497714 1.9848236 1.9848236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25496 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250866 -5.7250866 -3.2468400 -3.2468400 -3.2394769 -3.2394769 -3.2140339 -3.2140339 -1.9861613 -1.9861613 -1.9844884 -1.9844884 -1.9820217 -1.9820217 -1.9814988 -1.9814988 -1.9784804 -1.9784804 -1.9783507 -1.9783507 -1.9769847 -1.9769847 -1.9761165 -1.9761165 -1.9745116 -1.9745116 -1.9731124 -1.9731124 -0.2918293 -0.2918293 -0.0721617 -0.0721617 0.2550670 0.2550670 0.3781382 0.3781382 0.4297741 0.4297741 0.4538354 0.4538354 0.5316884 0.5316884 0.5483248 0.5483248 0.6202238 0.6202238 0.6794744 0.6794744 0.7917569 0.7917569 0.8421557 0.8421557 0.9114075 0.9114075 1.1830574 1.1830574 1.2810074 1.2810074 1.3876701 1.3876701 1.4882893 1.4882893 1.5771717 1.5771717 1.6400019 1.6400019 1.7942521 1.7942521 1.8485257 1.8485257 1.9849730 1.9849730 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25441 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250871 -5.7250871 -3.2468327 -3.2468327 -3.2394777 -3.2394777 -3.2140345 -3.2140345 -1.9861658 -1.9861658 -1.9844861 -1.9844861 -1.9820201 -1.9820201 -1.9815051 -1.9815051 -1.9784787 -1.9784787 -1.9783484 -1.9783484 -1.9769851 -1.9769851 -1.9761187 -1.9761187 -1.9745119 -1.9745119 -1.9731126 -1.9731126 -0.2921421 -0.2921421 -0.0723689 -0.0723689 0.2548320 0.2548320 0.3785072 0.3785072 0.4298594 0.4298594 0.4538646 0.4538646 0.5318155 0.5318155 0.5483549 0.5483549 0.6202655 0.6202655 0.6796108 0.6796108 0.7923528 0.7923528 0.8420815 0.8420815 0.9111787 0.9111787 1.1836384 1.1836384 1.2814986 1.2814986 1.3882152 1.3882152 1.4887335 1.4887335 1.5770683 1.5770683 1.6404540 1.6404540 1.7940457 1.7940457 1.8472823 1.8472823 1.9851195 1.9851195 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25385 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250877 -5.7250877 -3.2468253 -3.2468253 -3.2394785 -3.2394785 -3.2140352 -3.2140352 -1.9861704 -1.9861704 -1.9844839 -1.9844839 -1.9820184 -1.9820184 -1.9815114 -1.9815114 -1.9784770 -1.9784770 -1.9783461 -1.9783461 -1.9769855 -1.9769855 -1.9761208 -1.9761208 -1.9745122 -1.9745122 -1.9731127 -1.9731127 -0.2924543 -0.2924543 -0.0725760 -0.0725760 0.2545968 0.2545968 0.3788710 0.3788710 0.4299471 0.4299471 0.4538965 0.4538965 0.5319415 0.5319415 0.5483857 0.5483857 0.6203069 0.6203069 0.6797485 0.6797485 0.7929503 0.7929503 0.8420069 0.8420069 0.9109504 0.9109504 1.1842212 1.1842212 1.2819888 1.2819888 1.3887604 1.3887604 1.4891750 1.4891750 1.5769670 1.5769670 1.6409077 1.6409077 1.7938388 1.7938388 1.8460415 1.8460415 1.9852631 1.9852631 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25330 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250883 -5.7250883 -3.2468180 -3.2468180 -3.2394793 -3.2394793 -3.2140358 -3.2140358 -1.9861750 -1.9861750 -1.9844817 -1.9844817 -1.9820168 -1.9820168 -1.9815177 -1.9815177 -1.9784752 -1.9784752 -1.9783438 -1.9783438 -1.9769858 -1.9769858 -1.9761229 -1.9761229 -1.9745125 -1.9745125 -1.9731128 -1.9731128 -0.2927660 -0.2927660 -0.0727829 -0.0727829 0.2543612 0.2543612 0.3792297 0.3792297 0.4300372 0.4300372 0.4539311 0.4539311 0.5320664 0.5320664 0.5484171 0.5484171 0.6203479 0.6203479 0.6798874 0.6798874 0.7935496 0.7935496 0.8419320 0.8419320 0.9107225 0.9107225 1.1848057 1.1848057 1.2824779 1.2824779 1.3893057 1.3893057 1.4896138 1.4896138 1.5768677 1.5768677 1.6413630 1.6413630 1.7936310 1.7936310 1.8448035 1.8448035 1.9854037 1.9854037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25275 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250889 -5.7250889 -3.2468107 -3.2468107 -3.2394801 -3.2394801 -3.2140365 -3.2140365 -1.9861795 -1.9861795 -1.9844794 -1.9844794 -1.9820151 -1.9820151 -1.9815239 -1.9815239 -1.9784735 -1.9784735 -1.9783415 -1.9783415 -1.9769862 -1.9769862 -1.9761250 -1.9761250 -1.9745128 -1.9745128 -1.9731130 -1.9731130 -0.2930772 -0.2930772 -0.0729897 -0.0729897 0.2541254 0.2541254 0.3795831 0.3795831 0.4301297 0.4301297 0.4539684 0.4539684 0.5321902 0.5321902 0.5484492 0.5484492 0.6203886 0.6203886 0.6800276 0.6800276 0.7941506 0.7941506 0.8418568 0.8418568 0.9104952 0.9104952 1.1853918 1.1853918 1.2829660 1.2829660 1.3898512 1.3898512 1.4900498 1.4900498 1.5767706 1.5767706 1.6418197 1.6418197 1.7934223 1.7934223 1.8435685 1.8435685 1.9855413 1.9855413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25220 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250894 -5.7250894 -3.2468034 -3.2468034 -3.2394809 -3.2394809 -3.2140371 -3.2140371 -1.9861841 -1.9861841 -1.9844772 -1.9844772 -1.9820135 -1.9820135 -1.9815302 -1.9815302 -1.9784718 -1.9784718 -1.9783392 -1.9783392 -1.9769865 -1.9769865 -1.9761271 -1.9761271 -1.9745131 -1.9745131 -1.9731131 -1.9731131 -0.2933878 -0.2933878 -0.0731964 -0.0731964 0.2538893 0.2538893 0.3799311 0.3799311 0.4302246 0.4302246 0.4540086 0.4540086 0.5323129 0.5323129 0.5484820 0.5484820 0.6204290 0.6204290 0.6801689 0.6801689 0.7947534 0.7947534 0.8417811 0.8417811 0.9102684 0.9102684 1.1859797 1.1859797 1.2834529 1.2834529 1.3903969 1.3903969 1.4904830 1.4904830 1.5766756 1.5766756 1.6422779 1.6422779 1.7932125 1.7932125 1.8423369 1.8423369 1.9856759 1.9856759 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25165 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250900 -5.7250900 -3.2467960 -3.2467960 -3.2394817 -3.2394817 -3.2140378 -3.2140378 -1.9861887 -1.9861887 -1.9844749 -1.9844749 -1.9820118 -1.9820118 -1.9815365 -1.9815365 -1.9784701 -1.9784701 -1.9783369 -1.9783369 -1.9769869 -1.9769869 -1.9761292 -1.9761292 -1.9745135 -1.9745135 -1.9731133 -1.9731133 -0.2936979 -0.2936979 -0.0734029 -0.0734029 0.2536530 0.2536530 0.3802737 0.3802737 0.4303219 0.4303219 0.4540516 0.4540516 0.5324345 0.5324345 0.5485154 0.5485154 0.6204691 0.6204691 0.6803116 0.6803116 0.7953578 0.7953578 0.8417052 0.8417052 0.9100421 0.9100421 1.1865692 1.1865692 1.2839388 1.2839388 1.3909428 1.3909428 1.4909134 1.4909134 1.5765829 1.5765829 1.6427376 1.6427376 1.7930014 1.7930014 1.8411088 1.8411088 1.9858075 1.9858075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25110 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250906 -5.7250906 -3.2467887 -3.2467887 -3.2394825 -3.2394825 -3.2140385 -3.2140385 -1.9861932 -1.9861932 -1.9844727 -1.9844727 -1.9820102 -1.9820102 -1.9815427 -1.9815427 -1.9784683 -1.9784683 -1.9783345 -1.9783345 -1.9769872 -1.9769872 -1.9761313 -1.9761313 -1.9745138 -1.9745138 -1.9731134 -1.9731134 -0.2940074 -0.2940074 -0.0736093 -0.0736093 0.2534165 0.2534165 0.3806107 0.3806107 0.4304216 0.4304216 0.4540976 0.4540976 0.5325550 0.5325550 0.5485495 0.5485495 0.6205089 0.6205089 0.6804555 0.6804555 0.7959639 0.7959639 0.8416289 0.8416289 0.9098163 0.9098163 1.1871604 1.1871604 1.2844235 1.2844235 1.3914889 1.3914889 1.4913408 1.4913408 1.5764924 1.5764924 1.6431985 1.6431985 1.7927888 1.7927888 1.8398846 1.8398846 1.9859361 1.9859361 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25055 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250911 -5.7250911 -3.2467814 -3.2467814 -3.2394833 -3.2394833 -3.2140391 -3.2140391 -1.9861978 -1.9861978 -1.9844705 -1.9844705 -1.9820085 -1.9820085 -1.9815490 -1.9815490 -1.9784666 -1.9784666 -1.9783322 -1.9783322 -1.9769876 -1.9769876 -1.9761333 -1.9761333 -1.9745141 -1.9745141 -1.9731135 -1.9731135 -0.2943164 -0.2943164 -0.0738156 -0.0738156 0.2531798 0.2531798 0.3809421 0.3809421 0.4305237 0.4305237 0.4541466 0.4541466 0.5326743 0.5326743 0.5485842 0.5485842 0.6205483 0.6205483 0.6806007 0.6806007 0.7965716 0.7965716 0.8415523 0.8415523 0.9095910 0.9095910 1.1877531 1.1877531 1.2849072 1.2849072 1.3920352 1.3920352 1.4917652 1.4917652 1.5764042 1.5764042 1.6436608 1.6436608 1.7925744 1.7925744 1.8386647 1.8386647 1.9860617 1.9860617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250917 -5.7250917 -3.2467740 -3.2467740 -3.2394841 -3.2394841 -3.2140398 -3.2140398 -1.9862024 -1.9862024 -1.9844682 -1.9844682 -1.9820069 -1.9820069 -1.9815553 -1.9815553 -1.9784649 -1.9784649 -1.9783299 -1.9783299 -1.9769880 -1.9769880 -1.9761354 -1.9761354 -1.9745144 -1.9745144 -1.9731137 -1.9731137 -0.2946248 -0.2946248 -0.0740217 -0.0740217 0.2529429 0.2529429 0.3812679 0.3812679 0.4306283 0.4306283 0.4541987 0.4541987 0.5327925 0.5327925 0.5486197 0.5486197 0.6205874 0.6205874 0.6807472 0.6807472 0.7971811 0.7971811 0.8414753 0.8414753 0.9093663 0.9093663 1.1883475 1.1883475 1.2853897 1.2853897 1.3925817 1.3925817 1.4921866 1.4921866 1.5763183 1.5763183 1.6441244 1.6441244 1.7923580 1.7923580 1.8374493 1.8374493 1.9861841 1.9861841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24945 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250923 -5.7250923 -3.2467667 -3.2467667 -3.2394849 -3.2394849 -3.2140404 -3.2140404 -1.9862070 -1.9862070 -1.9844660 -1.9844660 -1.9820053 -1.9820053 -1.9815615 -1.9815615 -1.9784631 -1.9784631 -1.9783276 -1.9783276 -1.9769883 -1.9769883 -1.9761375 -1.9761375 -1.9745147 -1.9745147 -1.9731138 -1.9731138 -0.2949327 -0.2949327 -0.0742277 -0.0742277 0.2527059 0.2527059 0.3815879 0.3815879 0.4307351 0.4307351 0.4542539 0.4542539 0.5329095 0.5329095 0.5486558 0.5486558 0.6206261 0.6206261 0.6808950 0.6808950 0.7977921 0.7977921 0.8413981 0.8413981 0.9091422 0.9091422 1.1889434 1.1889434 1.2858712 1.2858712 1.3931285 1.3931285 1.4926049 1.4926049 1.5762348 1.5762348 1.6445892 1.6445892 1.7921393 1.7921393 1.8362388 1.8362388 1.9863034 1.9863034 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24890 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250929 -5.7250929 -3.2467594 -3.2467594 -3.2394857 -3.2394857 -3.2140411 -3.2140411 -1.9862115 -1.9862115 -1.9844637 -1.9844637 -1.9820036 -1.9820036 -1.9815677 -1.9815677 -1.9784614 -1.9784614 -1.9783253 -1.9783253 -1.9769887 -1.9769887 -1.9761396 -1.9761396 -1.9745150 -1.9745150 -1.9731139 -1.9731139 -0.2952400 -0.2952400 -0.0744336 -0.0744336 0.2524686 0.2524686 0.3819021 0.3819021 0.4308444 0.4308444 0.4543123 0.4543123 0.5330254 0.5330254 0.5486927 0.5486927 0.6206646 0.6206646 0.6810440 0.6810440 0.7984049 0.7984049 0.8413205 0.8413205 0.9089186 0.9089186 1.1895409 1.1895409 1.2863515 1.2863515 1.3936755 1.3936755 1.4930201 1.4930201 1.5761537 1.5761537 1.6450551 1.6450551 1.7919180 1.7919180 1.8350335 1.8350335 1.9864196 1.9864196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24835 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250934 -5.7250934 -3.2467520 -3.2467520 -3.2394865 -3.2394865 -3.2140418 -3.2140418 -1.9862161 -1.9862161 -1.9844615 -1.9844615 -1.9820020 -1.9820020 -1.9815740 -1.9815740 -1.9784597 -1.9784597 -1.9783230 -1.9783230 -1.9769891 -1.9769891 -1.9761417 -1.9761417 -1.9745153 -1.9745153 -1.9731140 -1.9731140 -0.2955467 -0.2955467 -0.0746393 -0.0746393 0.2522312 0.2522312 0.3822104 0.3822104 0.4309560 0.4309560 0.4543741 0.4543741 0.5331401 0.5331401 0.5487303 0.5487303 0.6207027 0.6207027 0.6811944 0.6811944 0.7990192 0.7990192 0.8412426 0.8412426 0.9086955 0.9086955 1.1901399 1.1901399 1.2868307 1.2868307 1.3942228 1.3942228 1.4934321 1.4934321 1.5760752 1.5760752 1.6455222 1.6455222 1.7916938 1.7916938 1.8338340 1.8338340 1.9865326 1.9865326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24780 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250940 -5.7250940 -3.2467447 -3.2467447 -3.2394873 -3.2394873 -3.2140424 -3.2140424 -1.9862207 -1.9862207 -1.9844592 -1.9844592 -1.9820004 -1.9820004 -1.9815802 -1.9815802 -1.9784579 -1.9784579 -1.9783206 -1.9783206 -1.9769894 -1.9769894 -1.9761438 -1.9761438 -1.9745156 -1.9745156 -1.9731142 -1.9731142 -0.2958529 -0.2958529 -0.0748448 -0.0748448 0.2519937 0.2519937 0.3825128 0.3825128 0.4310698 0.4310698 0.4544392 0.4544392 0.5332536 0.5332536 0.5487685 0.5487685 0.6207405 0.6207405 0.6813461 0.6813461 0.7996351 0.7996351 0.8411644 0.8411644 0.9084731 0.9084731 1.1907404 1.1907404 1.2873088 1.2873088 1.3947704 1.3947704 1.4938408 1.4938408 1.5759991 1.5759991 1.6459904 1.6459904 1.7914662 1.7914662 1.8326407 1.8326407 1.9866423 1.9866423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24725 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250946 -5.7250946 -3.2467374 -3.2467374 -3.2394880 -3.2394880 -3.2140431 -3.2140431 -1.9862253 -1.9862253 -1.9844570 -1.9844570 -1.9819988 -1.9819988 -1.9815865 -1.9815865 -1.9784562 -1.9784562 -1.9783183 -1.9783183 -1.9769898 -1.9769898 -1.9761458 -1.9761458 -1.9745159 -1.9745159 -1.9731143 -1.9731143 -0.2961586 -0.2961586 -0.0750502 -0.0750502 0.2517560 0.2517560 0.3828091 0.3828091 0.4311860 0.4311860 0.4545078 0.4545078 0.5333660 0.5333660 0.5488075 0.5488075 0.6207779 0.6207779 0.6814992 0.6814992 0.8002526 0.8002526 0.8410860 0.8410860 0.9082512 0.9082512 1.1913424 1.1913424 1.2877858 1.2877858 1.3953183 1.3953183 1.4942462 1.4942462 1.5759255 1.5759255 1.6464596 1.6464596 1.7912350 1.7912350 1.8314539 1.8314539 1.9867487 1.9867487 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24670 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250952 -5.7250952 -3.2467300 -3.2467300 -3.2394888 -3.2394888 -3.2140437 -3.2140437 -1.9862299 -1.9862299 -1.9844547 -1.9844547 -1.9819971 -1.9819971 -1.9815927 -1.9815927 -1.9784545 -1.9784545 -1.9783160 -1.9783160 -1.9769901 -1.9769901 -1.9761479 -1.9761479 -1.9745162 -1.9745162 -1.9731144 -1.9731144 -0.2964637 -0.2964637 -0.0752554 -0.0752554 0.2515183 0.2515183 0.3830995 0.3830995 0.4313043 0.4313043 0.4545798 0.4545798 0.5334771 0.5334771 0.5488473 0.5488473 0.6208150 0.6208150 0.6816536 0.6816536 0.8008717 0.8008717 0.8410073 0.8410073 0.9080300 0.9080300 1.1919458 1.1919458 1.2882616 1.2882616 1.3958665 1.3958665 1.4946482 1.4946482 1.5758545 1.5758545 1.6469299 1.6469299 1.7909996 1.7909996 1.8302743 1.8302743 1.9868518 1.9868518 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24615 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250957 -5.7250957 -3.2467227 -3.2467227 -3.2394896 -3.2394896 -3.2140444 -3.2140444 -1.9862344 -1.9862344 -1.9844525 -1.9844525 -1.9819955 -1.9819955 -1.9815989 -1.9815989 -1.9784527 -1.9784527 -1.9783137 -1.9783137 -1.9769905 -1.9769905 -1.9761500 -1.9761500 -1.9745165 -1.9745165 -1.9731146 -1.9731146 -0.2967682 -0.2967682 -0.0754605 -0.0754605 0.2512804 0.2512804 0.3833837 0.3833837 0.4314249 0.4314249 0.4546555 0.4546555 0.5335871 0.5335871 0.5488877 0.5488877 0.6208519 0.6208519 0.6818093 0.6818093 0.8014924 0.8014924 0.8409282 0.8409282 0.9078093 0.9078093 1.1925507 1.1925507 1.2887363 1.2887363 1.3964150 1.3964150 1.4950468 1.4950468 1.5757862 1.5757862 1.6474011 1.6474011 1.7907596 1.7907596 1.8291024 1.8291024 1.9869514 1.9869514 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24559 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250963 -5.7250963 -3.2467154 -3.2467154 -3.2394904 -3.2394904 -3.2140451 -3.2140451 -1.9862390 -1.9862390 -1.9844502 -1.9844502 -1.9819939 -1.9819939 -1.9816051 -1.9816051 -1.9784510 -1.9784510 -1.9783113 -1.9783113 -1.9769909 -1.9769909 -1.9761521 -1.9761521 -1.9745168 -1.9745168 -1.9731147 -1.9731147 -0.2970721 -0.2970721 -0.0756654 -0.0756654 0.2510424 0.2510424 0.3836618 0.3836618 0.4315475 0.4315475 0.4547348 0.4547348 0.5336958 0.5336958 0.5489289 0.5489289 0.6208883 0.6208883 0.6819664 0.6819664 0.8021146 0.8021146 0.8408490 0.8408490 0.9075893 0.9075893 1.1931570 1.1931570 1.2892099 1.2892099 1.3969639 1.3969639 1.4954419 1.4954419 1.5757205 1.5757205 1.6478732 1.6478732 1.7905146 1.7905146 1.8279388 1.8279388 1.9870476 1.9870476 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24504 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250969 -5.7250969 -3.2467081 -3.2467081 -3.2394912 -3.2394912 -3.2140457 -3.2140457 -1.9862436 -1.9862436 -1.9844480 -1.9844480 -1.9819923 -1.9819923 -1.9816113 -1.9816113 -1.9784493 -1.9784493 -1.9783090 -1.9783090 -1.9769912 -1.9769912 -1.9761541 -1.9761541 -1.9745171 -1.9745171 -1.9731148 -1.9731148 -0.2973755 -0.2973755 -0.0758701 -0.0758701 0.2508043 0.2508043 0.3839337 0.3839337 0.4316723 0.4316723 0.4548178 0.4548178 0.5338034 0.5338034 0.5489709 0.5489709 0.6209245 0.6209245 0.6821248 0.6821248 0.8027383 0.8027383 0.8407694 0.8407694 0.9073699 0.9073699 1.1937647 1.1937647 1.2896824 1.2896824 1.3975131 1.3975131 1.4958335 1.4958335 1.5756574 1.5756574 1.6483462 1.6483462 1.7902638 1.7902638 1.8267841 1.8267841 1.9871401 1.9871401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24449 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250974 -5.7250974 -3.2467007 -3.2467007 -3.2394920 -3.2394920 -3.2140464 -3.2140464 -1.9862482 -1.9862482 -1.9844457 -1.9844457 -1.9819907 -1.9819907 -1.9816175 -1.9816175 -1.9784475 -1.9784475 -1.9783067 -1.9783067 -1.9769916 -1.9769916 -1.9761562 -1.9761562 -1.9745174 -1.9745174 -1.9731149 -1.9731149 -0.2976784 -0.2976784 -0.0760747 -0.0760747 0.2505662 0.2505662 0.3841994 0.3841994 0.4317991 0.4317991 0.4549047 0.4549047 0.5339097 0.5339097 0.5490135 0.5490135 0.6209603 0.6209603 0.6822847 0.6822847 0.8033636 0.8033636 0.8406896 0.8406896 0.9071511 0.9071511 1.1943738 1.1943738 1.2901537 1.2901537 1.3980626 1.3980626 1.4962215 1.4962215 1.5755971 1.5755971 1.6488200 1.6488200 1.7900068 1.7900068 1.8256390 1.8256390 1.9872290 1.9872290 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24394 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250980 -5.7250980 -3.2466934 -3.2466934 -3.2394928 -3.2394928 -3.2140470 -3.2140470 -1.9862528 -1.9862528 -1.9844435 -1.9844435 -1.9819891 -1.9819891 -1.9816237 -1.9816237 -1.9784458 -1.9784458 -1.9783044 -1.9783044 -1.9769920 -1.9769920 -1.9761582 -1.9761582 -1.9745177 -1.9745177 -1.9731151 -1.9731151 -0.2979806 -0.2979806 -0.0762791 -0.0762791 0.2503279 0.2503279 0.3844589 0.3844589 0.4319278 0.4319278 0.4549954 0.4549954 0.5340148 0.5340148 0.5490570 0.5490570 0.6209958 0.6209958 0.6824459 0.6824459 0.8039903 0.8039903 0.8406095 0.8406095 0.9069330 0.9069330 1.1949842 1.1949842 1.2906239 1.2906239 1.3986125 1.3986125 1.4966058 1.4966058 1.5755395 1.5755395 1.6492946 1.6492946 1.7897428 1.7897428 1.8245043 1.8245043 1.9873141 1.9873141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24339 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250986 -5.7250986 -3.2466861 -3.2466861 -3.2394936 -3.2394936 -3.2140477 -3.2140477 -1.9862573 -1.9862573 -1.9844412 -1.9844412 -1.9819876 -1.9819876 -1.9816299 -1.9816299 -1.9784440 -1.9784440 -1.9783020 -1.9783020 -1.9769923 -1.9769923 -1.9761603 -1.9761603 -1.9745180 -1.9745180 -1.9731152 -1.9731152 -0.2982824 -0.2982824 -0.0764833 -0.0764833 0.2500897 0.2500897 0.3847121 0.3847121 0.4320584 0.4320584 0.4550902 0.4550902 0.5341187 0.5341187 0.5491012 0.5491012 0.6210310 0.6210310 0.6826085 0.6826085 0.8046185 0.8046185 0.8405292 0.8405292 0.9067156 0.9067156 1.1955959 1.1955959 1.2910930 1.2910930 1.3991628 1.3991628 1.4969863 1.4969863 1.5754847 1.5754847 1.6497700 1.6497700 1.7894712 1.7894712 1.8233807 1.8233807 1.9873952 1.9873952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24284 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250992 -5.7250992 -3.2466788 -3.2466788 -3.2394944 -3.2394944 -3.2140483 -3.2140483 -1.9862619 -1.9862619 -1.9844390 -1.9844390 -1.9819860 -1.9819860 -1.9816360 -1.9816360 -1.9784423 -1.9784423 -1.9782997 -1.9782997 -1.9769927 -1.9769927 -1.9761624 -1.9761624 -1.9745184 -1.9745184 -1.9731153 -1.9731153 -0.2985835 -0.2985835 -0.0766874 -0.0766874 0.2498514 0.2498514 0.3849591 0.3849591 0.4321908 0.4321908 0.4551889 0.4551889 0.5342214 0.5342214 0.5491462 0.5491462 0.6210658 0.6210658 0.6827725 0.6827725 0.8052482 0.8052482 0.8404487 0.8404487 0.9064989 0.9064989 1.1962089 1.1962089 1.2915610 1.2915610 1.3997135 1.3997135 1.4973632 1.4973632 1.5754326 1.5754326 1.6502461 1.6502461 1.7891912 1.7891912 1.8222692 1.8222692 1.9874722 1.9874722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24229 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250997 -5.7250997 -3.2466714 -3.2466714 -3.2394952 -3.2394952 -3.2140490 -3.2140490 -1.9862665 -1.9862665 -1.9844367 -1.9844367 -1.9819844 -1.9819844 -1.9816422 -1.9816422 -1.9784406 -1.9784406 -1.9782974 -1.9782974 -1.9769931 -1.9769931 -1.9761644 -1.9761644 -1.9745187 -1.9745187 -1.9731154 -1.9731154 -0.2988841 -0.2988841 -0.0768912 -0.0768912 0.2496130 0.2496130 0.3851997 0.3851997 0.4323249 0.4323249 0.4552918 0.4552918 0.5343228 0.5343228 0.5491919 0.5491919 0.6211003 0.6211003 0.6829379 0.6829379 0.8058793 0.8058793 0.8403679 0.8403679 0.9062828 0.9062828 1.1968232 1.1968232 1.2920278 1.2920278 1.4002646 1.4002646 1.4977362 1.4977362 1.5753834 1.5753834 1.6507228 1.6507228 1.7889019 1.7889019 1.8211706 1.8211706 1.9875450 1.9875450 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24174 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251003 -5.7251003 -3.2466641 -3.2466641 -3.2394960 -3.2394960 -3.2140497 -3.2140497 -1.9862711 -1.9862711 -1.9844345 -1.9844345 -1.9819829 -1.9819829 -1.9816484 -1.9816484 -1.9784388 -1.9784388 -1.9782951 -1.9782951 -1.9769934 -1.9769934 -1.9761665 -1.9761665 -1.9745190 -1.9745190 -1.9731156 -1.9731156 -0.2991841 -0.2991841 -0.0770949 -0.0770949 0.2493746 0.2493746 0.3854340 0.3854340 0.4324607 0.4324607 0.4553989 0.4553989 0.5344231 0.5344231 0.5492384 0.5492384 0.6211345 0.6211345 0.6831048 0.6831048 0.8065119 0.8065119 0.8402869 0.8402869 0.9060675 0.9060675 1.1974387 1.1974387 1.2924935 1.2924935 1.4008161 1.4008161 1.4981053 1.4981053 1.5753370 1.5753370 1.6512002 1.6512002 1.7886024 1.7886024 1.8200859 1.8200859 1.9876133 1.9876133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24119 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251009 -5.7251009 -3.2466568 -3.2466568 -3.2394968 -3.2394968 -3.2140503 -3.2140503 -1.9862757 -1.9862757 -1.9844322 -1.9844322 -1.9819813 -1.9819813 -1.9816545 -1.9816545 -1.9784371 -1.9784371 -1.9782927 -1.9782927 -1.9769938 -1.9769938 -1.9761685 -1.9761685 -1.9745193 -1.9745193 -1.9731157 -1.9731157 -0.2994835 -0.2994835 -0.0772984 -0.0772984 0.2491362 0.2491362 0.3856620 0.3856620 0.4325980 0.4325980 0.4555103 0.4555103 0.5345221 0.5345221 0.5492857 0.5492857 0.6211684 0.6211684 0.6832731 0.6832731 0.8071458 0.8071458 0.8402056 0.8402056 0.9058529 0.9058529 1.1980554 1.1980554 1.2929581 1.2929581 1.4013680 1.4013680 1.4984704 1.4984704 1.5752935 1.5752935 1.6516782 1.6516782 1.7882918 1.7882918 1.8190162 1.8190162 1.9876769 1.9876769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24064 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251014 -5.7251014 -3.2466495 -3.2466495 -3.2394976 -3.2394976 -3.2140510 -3.2140510 -1.9862803 -1.9862803 -1.9844300 -1.9844300 -1.9819798 -1.9819798 -1.9816606 -1.9816606 -1.9784353 -1.9784353 -1.9782904 -1.9782904 -1.9769942 -1.9769942 -1.9761706 -1.9761706 -1.9745196 -1.9745196 -1.9731158 -1.9731158 -0.2997824 -0.2997824 -0.0775017 -0.0775017 0.2488978 0.2488978 0.3858837 0.3858837 0.4327368 0.4327368 0.4556260 0.4556260 0.5346198 0.5346198 0.5493338 0.5493338 0.6212020 0.6212020 0.6834428 0.6834428 0.8077812 0.8077812 0.8401242 0.8401242 0.9056390 0.9056390 1.1986733 1.1986733 1.2934216 1.2934216 1.4019203 1.4019203 1.4988316 1.4988316 1.5752528 1.5752528 1.6521567 1.6521567 1.7879691 1.7879691 1.8179626 1.8179626 1.9877354 1.9877354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24009 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251020 -5.7251020 -3.2466421 -3.2466421 -3.2394984 -3.2394984 -3.2140516 -3.2140516 -1.9862848 -1.9862848 -1.9844277 -1.9844277 -1.9819783 -1.9819783 -1.9816667 -1.9816667 -1.9784336 -1.9784336 -1.9782881 -1.9782881 -1.9769946 -1.9769946 -1.9761726 -1.9761726 -1.9745199 -1.9745199 -1.9731159 -1.9731159 -0.3000807 -0.3000807 -0.0777049 -0.0777049 0.2486594 0.2486594 0.3860991 0.3860991 0.4328769 0.4328769 0.4557462 0.4557462 0.5347163 0.5347163 0.5493826 0.5493826 0.6212352 0.6212352 0.6836140 0.6836140 0.8084179 0.8084179 0.8400425 0.8400425 0.9054258 0.9054258 1.1992924 1.1992924 1.2938840 1.2938840 1.4024731 1.4024731 1.4991887 1.4991887 1.5752151 1.5752151 1.6526358 1.6526358 1.7876331 1.7876331 1.8169263 1.8169263 1.9877887 1.9877887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23954 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251025 -5.7251025 -3.2466344 -3.2466344 -3.2394987 -3.2394987 -3.2140521 -3.2140521 -1.9862888 -1.9862888 -1.9844093 -1.9844093 -1.9819534 -1.9819534 -1.9816724 -1.9816724 -1.9784282 -1.9784282 -1.9782765 -1.9782765 -1.9769798 -1.9769798 -1.9761690 -1.9761690 -1.9745085 -1.9745085 -1.9731145 -1.9731145 -0.3003784 -0.3003784 -0.0779074 -0.0779074 0.2484216 0.2484216 0.3863087 0.3863087 0.4330190 0.4330190 0.4558715 0.4558715 0.5348142 0.5348142 0.5494330 0.5494330 0.6212693 0.6212693 0.6837875 0.6837875 0.8090589 0.8090589 0.8399608 0.8399608 0.9052138 0.9052138 1.1999140 1.1999140 1.2943458 1.2943458 1.4030269 1.4030269 1.4995426 1.4995426 1.5751831 1.5751831 1.6531161 1.6531161 1.7872833 1.7872833 1.8159086 1.8159086 1.9878366 1.9878366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23899 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251031 -5.7251031 -3.2466271 -3.2466271 -3.2394995 -3.2394995 -3.2140528 -3.2140528 -1.9862934 -1.9862934 -1.9844070 -1.9844070 -1.9819519 -1.9819519 -1.9816785 -1.9816785 -1.9784264 -1.9784264 -1.9782741 -1.9782741 -1.9769802 -1.9769802 -1.9761711 -1.9761711 -1.9745088 -1.9745088 -1.9731146 -1.9731146 -0.3006755 -0.3006755 -0.0781101 -0.0781101 0.2481832 0.2481832 0.3865115 0.3865115 0.4331615 0.4331615 0.4560008 0.4560008 0.5349082 0.5349082 0.5494834 0.5494834 0.6213018 0.6213018 0.6839616 0.6839616 0.8096983 0.8096983 0.8398788 0.8398788 0.9050022 0.9050022 1.2005353 1.2005353 1.2948060 1.2948060 1.4035806 1.4035806 1.4998915 1.4998915 1.5751511 1.5751511 1.6535960 1.6535960 1.7869172 1.7869172 1.8149107 1.8149107 1.9878778 1.9878778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23844 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251036 -5.7251036 -3.2466202 -3.2466202 -3.2395003 -3.2395003 -3.2140535 -3.2140535 -1.9863023 -1.9863023 -1.9844093 -1.9844093 -1.9819511 -1.9819511 -1.9817111 -1.9817111 -1.9784252 -1.9784252 -1.9782814 -1.9782814 -1.9769812 -1.9769812 -1.9761750 -1.9761750 -1.9745094 -1.9745094 -1.9731150 -1.9731150 -0.3009721 -0.3009721 -0.0783130 -0.0783130 0.2479446 0.2479446 0.3867067 0.3867067 0.4333048 0.4333048 0.4561346 0.4561346 0.5350006 0.5350006 0.5495343 0.5495343 0.6213340 0.6213340 0.6841296 0.6841296 0.8103388 0.8103388 0.8397965 0.8397965 0.9047914 0.9047914 1.2011576 1.2011576 1.2952648 1.2952648 1.4041345 1.4041345 1.5002359 1.5002359 1.5751221 1.5751221 1.6540751 1.6540751 1.7865330 1.7865330 1.8139337 1.8139337 1.9879123 1.9879123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23789 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251042 -5.7251042 -3.2466129 -3.2466129 -3.2395011 -3.2395011 -3.2140541 -3.2140541 -1.9863069 -1.9863069 -1.9844071 -1.9844071 -1.9819497 -1.9819497 -1.9817172 -1.9817172 -1.9784235 -1.9784235 -1.9782791 -1.9782791 -1.9769816 -1.9769816 -1.9761770 -1.9761770 -1.9745097 -1.9745097 -1.9731152 -1.9731152 -0.3012681 -0.3012681 -0.0785153 -0.0785153 0.2477063 0.2477063 0.3868970 0.3868970 0.4334494 0.4334494 0.4562732 0.4562732 0.5350922 0.5350922 0.5495863 0.5495863 0.6213660 0.6213660 0.6843067 0.6843067 0.8109808 0.8109808 0.8397141 0.8397141 0.9045814 0.9045814 1.2017811 1.2017811 1.2957228 1.2957228 1.4046892 1.4046892 1.5005763 1.5005763 1.5750960 1.5750960 1.6545558 1.6545558 1.7861319 1.7861319 1.8129794 1.8129794 1.9879393 1.9879393 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23733 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251048 -5.7251048 -3.2466056 -3.2466056 -3.2395019 -3.2395019 -3.2140548 -3.2140548 -1.9863115 -1.9863115 -1.9844048 -1.9844048 -1.9819482 -1.9819482 -1.9817233 -1.9817233 -1.9784218 -1.9784218 -1.9782767 -1.9782767 -1.9769820 -1.9769820 -1.9761791 -1.9761791 -1.9745101 -1.9745101 -1.9731153 -1.9731153 -0.3015635 -0.3015635 -0.0787174 -0.0787174 0.2474680 0.2474680 0.3870810 0.3870810 0.4335947 0.4335947 0.4564167 0.4564167 0.5351825 0.5351825 0.5496391 0.5496391 0.6213975 0.6213975 0.6844852 0.6844852 0.8116240 0.8116240 0.8396315 0.8396315 0.9043723 0.9043723 1.2024056 1.2024056 1.2961797 1.2961797 1.4052443 1.4052443 1.5009124 1.5009124 1.5750729 1.5750729 1.6550368 1.6550368 1.7857114 1.7857114 1.8120490 1.8120490 1.9879580 1.9879580 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23678 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251054 -5.7251054 -3.2465983 -3.2465983 -3.2395027 -3.2395027 -3.2140555 -3.2140555 -1.9863161 -1.9863161 -1.9844026 -1.9844026 -1.9819467 -1.9819467 -1.9817294 -1.9817294 -1.9784200 -1.9784200 -1.9782744 -1.9782744 -1.9769824 -1.9769824 -1.9761811 -1.9761811 -1.9745104 -1.9745104 -1.9731154 -1.9731154 -0.3018583 -0.3018583 -0.0789193 -0.0789193 0.2472298 0.2472298 0.3872588 0.3872588 0.4337408 0.4337408 0.4565650 0.4565650 0.5352716 0.5352716 0.5496927 0.5496927 0.6214288 0.6214288 0.6846653 0.6846653 0.8122685 0.8122685 0.8395487 0.8395487 0.9041640 0.9041640 1.2030311 1.2030311 1.2966356 1.2966356 1.4057999 1.4057999 1.5012441 1.5012441 1.5750527 1.5750527 1.6555181 1.6555181 1.7852700 1.7852700 1.8111440 1.8111440 1.9879674 1.9879674 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23623 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251059 -5.7251059 -3.2465910 -3.2465910 -3.2395035 -3.2395035 -3.2140561 -3.2140561 -1.9863207 -1.9863207 -1.9844004 -1.9844004 -1.9819453 -1.9819453 -1.9817355 -1.9817355 -1.9784183 -1.9784183 -1.9782721 -1.9782721 -1.9769828 -1.9769828 -1.9761832 -1.9761832 -1.9745107 -1.9745107 -1.9731155 -1.9731155 -0.3021526 -0.3021526 -0.0791210 -0.0791210 0.2469917 0.2469917 0.3874305 0.3874305 0.4338875 0.4338875 0.4567182 0.4567182 0.5353595 0.5353595 0.5497471 0.5497471 0.6214597 0.6214597 0.6848469 0.6848469 0.8129142 0.8129142 0.8394657 0.8394657 0.9039566 0.9039566 1.2036576 1.2036576 1.2970905 1.2970905 1.4063561 1.4063561 1.5015714 1.5015714 1.5750354 1.5750354 1.6559997 1.6559997 1.7848066 1.7848066 1.8102656 1.8102656 1.9879662 1.9879662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23568 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251065 -5.7251065 -3.2465837 -3.2465837 -3.2395043 -3.2395043 -3.2140568 -3.2140568 -1.9863253 -1.9863253 -1.9843981 -1.9843981 -1.9819439 -1.9819439 -1.9817416 -1.9817416 -1.9784165 -1.9784165 -1.9782698 -1.9782698 -1.9769832 -1.9769832 -1.9761852 -1.9761852 -1.9745110 -1.9745110 -1.9731157 -1.9731157 -0.3024463 -0.3024463 -0.0793225 -0.0793225 0.2467536 0.2467536 0.3875961 0.3875961 0.4340347 0.4340347 0.4568764 0.4568764 0.5354461 0.5354461 0.5498023 0.5498023 0.6214903 0.6214903 0.6850300 0.6850300 0.8135610 0.8135610 0.8393826 0.8393826 0.9037501 0.9037501 1.2042850 1.2042850 1.2975443 1.2975443 1.4069127 1.4069127 1.5018943 1.5018943 1.5750211 1.5750211 1.6564814 1.6564814 1.7843200 1.7843200 1.8094152 1.8094152 1.9879528 1.9879528 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23513 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251071 -5.7251071 -3.2465764 -3.2465764 -3.2395051 -3.2395051 -3.2140574 -3.2140574 -1.9863299 -1.9863299 -1.9843959 -1.9843959 -1.9819425 -1.9819425 -1.9817476 -1.9817476 -1.9784148 -1.9784148 -1.9782675 -1.9782675 -1.9769836 -1.9769836 -1.9761872 -1.9761872 -1.9745114 -1.9745114 -1.9731158 -1.9731158 -0.3027393 -0.3027393 -0.0795238 -0.0795238 0.2465156 0.2465156 0.3877555 0.3877555 0.4341822 0.4341822 0.4570397 0.4570397 0.5355316 0.5355316 0.5498583 0.5498583 0.6215206 0.6215206 0.6852146 0.6852146 0.8142091 0.8142091 0.8392993 0.8392993 0.9035445 0.9035445 1.2049134 1.2049134 1.2979970 1.2979970 1.4074699 1.4074699 1.5022126 1.5022126 1.5750097 1.5750097 1.6569634 1.6569634 1.7838090 1.7838090 1.8085941 1.8085941 1.9879253 1.9879253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23458 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251076 -5.7251076 -3.2465691 -3.2465691 -3.2395059 -3.2395059 -3.2140581 -3.2140581 -1.9863345 -1.9863345 -1.9843937 -1.9843937 -1.9819411 -1.9819411 -1.9817536 -1.9817536 -1.9784131 -1.9784131 -1.9782652 -1.9782652 -1.9769840 -1.9769840 -1.9761893 -1.9761893 -1.9745117 -1.9745117 -1.9731159 -1.9731159 -0.3030319 -0.3030319 -0.0797249 -0.0797249 0.2462776 0.2462776 0.3879090 0.3879090 0.4343300 0.4343300 0.4572080 0.4572080 0.5356158 0.5356158 0.5499151 0.5499151 0.6215506 0.6215506 0.6854008 0.6854008 0.8148582 0.8148582 0.8392159 0.8392159 0.9033398 0.9033398 1.2055426 1.2055426 1.2984487 1.2984487 1.4080275 1.4080275 1.5025264 1.5025264 1.5750013 1.5750013 1.6574455 1.6574455 1.7832725 1.7832725 1.8078032 1.8078032 1.9878812 1.9878812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23403 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251082 -5.7251082 -3.2465618 -3.2465618 -3.2395067 -3.2395067 -3.2140587 -3.2140587 -1.9863390 -1.9863390 -1.9843915 -1.9843915 -1.9819398 -1.9819398 -1.9817596 -1.9817596 -1.9784113 -1.9784113 -1.9782629 -1.9782629 -1.9769843 -1.9769843 -1.9761913 -1.9761913 -1.9745120 -1.9745120 -1.9731160 -1.9731160 -0.3033238 -0.3033238 -0.0799257 -0.0799257 0.2460398 0.2460398 0.3880564 0.3880564 0.4344778 0.4344778 0.4573815 0.4573815 0.5356987 0.5356987 0.5499727 0.5499727 0.6215802 0.6215802 0.6855885 0.6855885 0.8155085 0.8155085 0.8391324 0.8391324 0.9031361 0.9031361 1.2061727 1.2061727 1.2988995 1.2988995 1.4085857 1.4085857 1.5028356 1.5028356 1.5749957 1.5749957 1.6579276 1.6579276 1.7827098 1.7827098 1.8070436 1.8070436 1.9878175 1.9878175 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23348 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251088 -5.7251088 -3.2465545 -3.2465545 -3.2395074 -3.2395074 -3.2140594 -3.2140594 -1.9863436 -1.9863436 -1.9843892 -1.9843892 -1.9819385 -1.9819385 -1.9817655 -1.9817655 -1.9784096 -1.9784096 -1.9782606 -1.9782606 -1.9769847 -1.9769847 -1.9761933 -1.9761933 -1.9745123 -1.9745123 -1.9731162 -1.9731162 -0.3036151 -0.3036151 -0.0801264 -0.0801264 0.2458020 0.2458020 0.3881979 0.3881979 0.4346257 0.4346257 0.4575603 0.4575603 0.5357805 0.5357805 0.5500310 0.5500310 0.6216095 0.6216095 0.6857778 0.6857778 0.8161598 0.8161598 0.8390487 0.8390487 0.9029333 0.9029333 1.2068036 1.2068036 1.2993492 1.2993492 1.4091445 1.4091445 1.5031401 1.5031401 1.5749931 1.5749931 1.6584099 1.6584099 1.7821202 1.7821202 1.8063161 1.8063161 1.9877303 1.9877303 1.9996321 1.9996321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23293 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251093 -5.7251093 -3.2465472 -3.2465472 -3.2395082 -3.2395082 -3.2140600 -3.2140600 -1.9863482 -1.9863482 -1.9843870 -1.9843870 -1.9819373 -1.9819373 -1.9817714 -1.9817714 -1.9784078 -1.9784078 -1.9782583 -1.9782583 -1.9769851 -1.9769851 -1.9761953 -1.9761953 -1.9745126 -1.9745126 -1.9731163 -1.9731163 -0.3039059 -0.3039059 -0.0803268 -0.0803268 0.2455644 0.2455644 0.3883335 0.3883335 0.4347735 0.4347735 0.4577442 0.4577442 0.5358611 0.5358611 0.5500902 0.5500902 0.6216385 0.6216385 0.6859687 0.6859687 0.8168122 0.8168122 0.8389649 0.8389649 0.9027316 0.9027316 1.2074354 1.2074354 1.2997979 1.2997979 1.4097038 1.4097038 1.5034400 1.5034400 1.5749933 1.5749933 1.6588921 1.6588921 1.7815031 1.7815031 1.8056212 1.8056212 1.9876147 1.9876147 1.9987347 1.9987347 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23238 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251099 -5.7251099 -3.2465399 -3.2465399 -3.2395090 -3.2395090 -3.2140607 -3.2140607 -1.9863528 -1.9863528 -1.9843848 -1.9843848 -1.9819360 -1.9819360 -1.9817772 -1.9817772 -1.9784061 -1.9784061 -1.9782560 -1.9782560 -1.9769855 -1.9769855 -1.9761974 -1.9761974 -1.9745130 -1.9745130 -1.9731164 -1.9731164 -0.3041960 -0.3041960 -0.0805269 -0.0805269 0.2453269 0.2453269 0.3884634 0.3884634 0.4349211 0.4349211 0.4579335 0.4579335 0.5359404 0.5359404 0.5501502 0.5501502 0.6216671 0.6216671 0.6861612 0.6861612 0.8174656 0.8174656 0.8388809 0.8388809 0.9025309 0.9025309 1.2080679 1.2080679 1.3002456 1.3002456 1.4102636 1.4102636 1.5037352 1.5037352 1.5749964 1.5749964 1.6593744 1.6593744 1.7808584 1.7808584 1.8049592 1.8049592 1.9874648 1.9874648 1.9978630 1.9978630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23183 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251105 -5.7251105 -3.2465326 -3.2465326 -3.2395098 -3.2395098 -3.2140614 -3.2140614 -1.9863574 -1.9863574 -1.9843825 -1.9843825 -1.9819349 -1.9819349 -1.9817830 -1.9817830 -1.9784044 -1.9784044 -1.9782537 -1.9782537 -1.9769859 -1.9769859 -1.9761994 -1.9761994 -1.9745133 -1.9745133 -1.9731165 -1.9731165 -0.3044856 -0.3044856 -0.0807269 -0.0807269 0.2450894 0.2450894 0.3885874 0.3885874 0.4350683 0.4350683 0.4581280 0.4581280 0.5360186 0.5360186 0.5502110 0.5502110 0.6216955 0.6216955 0.6863552 0.6863552 0.8181200 0.8181200 0.8387969 0.8387969 0.9023312 0.9023312 1.2087011 1.2087011 1.3006924 1.3006924 1.4108240 1.4108240 1.5040256 1.5040256 1.5750023 1.5750023 1.6598566 1.6598566 1.7801859 1.7801859 1.8043304 1.8043304 1.9872733 1.9872733 1.9970244 1.9970244 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23128 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251111 -5.7251111 -3.2465253 -3.2465253 -3.2395106 -3.2395106 -3.2140620 -3.2140620 -1.9863620 -1.9863620 -1.9843803 -1.9843803 -1.9819338 -1.9819338 -1.9817887 -1.9817887 -1.9784026 -1.9784026 -1.9782514 -1.9782514 -1.9769863 -1.9769863 -1.9762014 -1.9762014 -1.9745136 -1.9745136 -1.9731166 -1.9731166 -0.3047746 -0.3047746 -0.0809266 -0.0809266 0.2448522 0.2448522 0.3887058 0.3887058 0.4352151 0.4352151 0.4583279 0.4583279 0.5360955 0.5360955 0.5502725 0.5502725 0.6217235 0.6217235 0.6865509 0.6865509 0.8187753 0.8187753 0.8387128 0.8387128 0.9021326 0.9021326 1.2093350 1.2093350 1.3011382 1.3011382 1.4113849 1.4113849 1.5043112 1.5043112 1.5750111 1.5750111 1.6603387 1.6603387 1.7794860 1.7794860 1.8037346 1.8037346 1.9870316 1.9870316 1.9962277 1.9962277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23073 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251116 -5.7251116 -3.2465181 -3.2465181 -3.2395114 -3.2395114 -3.2140627 -3.2140627 -1.9863666 -1.9863666 -1.9843781 -1.9843781 -1.9819328 -1.9819328 -1.9817943 -1.9817943 -1.9784009 -1.9784009 -1.9782490 -1.9782490 -1.9769867 -1.9769867 -1.9762034 -1.9762034 -1.9745139 -1.9745139 -1.9731168 -1.9731168 -0.3050630 -0.3050630 -0.0811261 -0.0811261 0.2446150 0.2446150 0.3888185 0.3888185 0.4353613 0.4353613 0.4585332 0.4585332 0.5361713 0.5361713 0.5503349 0.5503349 0.6217511 0.6217511 0.6867482 0.6867482 0.8194316 0.8194316 0.8386285 0.8386285 0.9019351 0.9019351 1.2099697 1.2099697 1.3015831 1.3015831 1.4119464 1.4119464 1.5045920 1.5045920 1.5750226 1.5750226 1.6608207 1.6608207 1.7787590 1.7787590 1.8031714 1.8031714 1.9867306 1.9867306 1.9954825 1.9954825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23018 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251122 -5.7251122 -3.2465108 -3.2465108 -3.2395122 -3.2395122 -3.2140633 -3.2140633 -1.9863712 -1.9863712 -1.9843758 -1.9843758 -1.9819318 -1.9819318 -1.9817999 -1.9817999 -1.9783991 -1.9783991 -1.9782467 -1.9782467 -1.9769871 -1.9769871 -1.9762054 -1.9762054 -1.9745142 -1.9745142 -1.9731169 -1.9731169 -0.3053508 -0.3053508 -0.0813253 -0.0813253 0.2443780 0.2443780 0.3889257 0.3889257 0.4355069 0.4355069 0.4587438 0.4587438 0.5362459 0.5362459 0.5503980 0.5503980 0.6217785 0.6217785 0.6869471 0.6869471 0.8200887 0.8200887 0.8385442 0.8385442 0.9017387 0.9017387 1.2106049 1.2106049 1.3020271 1.3020271 1.4125085 1.4125085 1.5048679 1.5048679 1.5750368 1.5750368 1.6613026 1.6613026 1.7780055 1.7780055 1.8026403 1.8026403 1.9863607 1.9863607 1.9947984 1.9947984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22963 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251128 -5.7251128 -3.2465035 -3.2465035 -3.2395130 -3.2395130 -3.2140640 -3.2140640 -1.9863758 -1.9863758 -1.9843736 -1.9843736 -1.9819310 -1.9819310 -1.9818054 -1.9818054 -1.9783974 -1.9783974 -1.9782444 -1.9782444 -1.9769875 -1.9769875 -1.9762074 -1.9762074 -1.9745145 -1.9745145 -1.9731170 -1.9731170 -0.3056381 -0.3056381 -0.0815243 -0.0815243 0.2441411 0.2441411 0.3890274 0.3890274 0.4356517 0.4356517 0.4589599 0.4589599 0.5363194 0.5363194 0.5504619 0.5504619 0.6218055 0.6218055 0.6871476 0.6871476 0.8207467 0.8207467 0.8384598 0.8384598 0.9015435 0.9015435 1.2112408 1.2112408 1.3024702 1.3024702 1.4130711 1.4130711 1.5051390 1.5051390 1.5750537 1.5750537 1.6617843 1.6617843 1.7772266 1.7772266 1.8021405 1.8021405 1.9859142 1.9859142 1.9941833 1.9941833 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22907 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251133 -5.7251133 -3.2464962 -3.2464962 -3.2395138 -3.2395138 -3.2140646 -3.2140646 -1.9863803 -1.9863803 -1.9843714 -1.9843714 -1.9819302 -1.9819302 -1.9818107 -1.9818107 -1.9783957 -1.9783957 -1.9782421 -1.9782421 -1.9769879 -1.9769879 -1.9762094 -1.9762094 -1.9745149 -1.9745149 -1.9731171 -1.9731171 -0.3059247 -0.3059247 -0.0817231 -0.0817231 0.2439044 0.2439044 0.3891237 0.3891237 0.4357956 0.4357956 0.4591814 0.4591814 0.5363916 0.5363916 0.5505266 0.5505266 0.6218322 0.6218322 0.6873497 0.6873497 0.8214055 0.8214055 0.8383753 0.8383753 0.9013494 0.9013494 1.2118772 1.2118772 1.3029124 1.3029124 1.4136343 1.4136343 1.5054051 1.5054051 1.5750733 1.5750733 1.6622657 1.6622657 1.7764231 1.7764231 1.8016712 1.8016712 1.9853861 1.9853861 1.9936426 1.9936426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22852 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251139 -5.7251139 -3.2464890 -3.2464890 -3.2395145 -3.2395145 -3.2140653 -3.2140653 -1.9863849 -1.9863849 -1.9843692 -1.9843692 -1.9819296 -1.9819296 -1.9818160 -1.9818160 -1.9783939 -1.9783939 -1.9782398 -1.9782398 -1.9769883 -1.9769883 -1.9762114 -1.9762114 -1.9745152 -1.9745152 -1.9731172 -1.9731172 -0.3062107 -0.3062107 -0.0819216 -0.0819216 0.2436678 0.2436678 0.3892147 0.3892147 0.4359386 0.4359386 0.4594083 0.4594083 0.5364627 0.5364627 0.5505921 0.5505921 0.6218586 0.6218586 0.6875536 0.6875536 0.8220650 0.8220650 0.8382908 0.8382908 0.9011566 0.9011566 1.2125142 1.2125142 1.3033538 1.3033538 1.4141981 1.4141981 1.5056663 1.5056663 1.5750955 1.5750955 1.6627469 1.6627469 1.7755962 1.7755962 1.8012312 1.8012312 1.9847758 1.9847758 1.9931770 1.9931770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22797 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251145 -5.7251145 -3.2464817 -3.2464817 -3.2395153 -3.2395153 -3.2140659 -3.2140659 -1.9863895 -1.9863895 -1.9843669 -1.9843669 -1.9819291 -1.9819291 -1.9818210 -1.9818210 -1.9783922 -1.9783922 -1.9782375 -1.9782375 -1.9769887 -1.9769887 -1.9762134 -1.9762134 -1.9745155 -1.9745155 -1.9731173 -1.9731173 -0.3064962 -0.3064962 -0.0821199 -0.0821199 0.2434314 0.2434314 0.3893004 0.3893004 0.4360805 0.4360805 0.4596406 0.4596406 0.5365327 0.5365327 0.5506584 0.5506584 0.6218846 0.6218846 0.6877590 0.6877590 0.8227253 0.8227253 0.8382063 0.8382063 0.9009650 0.9009650 1.2131517 1.2131517 1.3037943 1.3037943 1.4147625 1.4147625 1.5059225 1.5059225 1.5751203 1.5751203 1.6632278 1.6632278 1.7747473 1.7747473 1.8008195 1.8008195 1.9840868 1.9840868 1.9927833 1.9927833 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22742 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251150 -5.7251150 -3.2464744 -3.2464744 -3.2395161 -3.2395161 -3.2140666 -3.2140666 -1.9863941 -1.9863941 -1.9843647 -1.9843647 -1.9819288 -1.9819288 -1.9818260 -1.9818260 -1.9783905 -1.9783905 -1.9782352 -1.9782352 -1.9769891 -1.9769891 -1.9762154 -1.9762154 -1.9745158 -1.9745158 -1.9731174 -1.9731174 -0.3067810 -0.3067810 -0.0823179 -0.0823179 0.2431952 0.2431952 0.3893809 0.3893809 0.4362212 0.4362212 0.4598782 0.4598782 0.5366016 0.5366016 0.5507254 0.5507254 0.6219104 0.6219104 0.6879662 0.6879662 0.8233862 0.8233862 0.8381217 0.8381217 0.9007748 0.9007748 1.2137897 1.2137897 1.3042339 1.3042339 1.4153274 1.4153274 1.5061738 1.5061738 1.5751475 1.5751475 1.6637084 1.6637084 1.7738776 1.7738776 1.8004347 1.8004347 1.9833261 1.9833261 1.9924545 1.9924545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22687 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251156 -5.7251156 -3.2464672 -3.2464672 -3.2395169 -3.2395169 -3.2140672 -3.2140672 -1.9863987 -1.9863987 -1.9843625 -1.9843625 -1.9819286 -1.9819286 -1.9818307 -1.9818307 -1.9783887 -1.9783887 -1.9782329 -1.9782329 -1.9769896 -1.9769896 -1.9762174 -1.9762174 -1.9745161 -1.9745161 -1.9731176 -1.9731176 -0.3070653 -0.3070653 -0.0825157 -0.0825157 0.2429591 0.2429591 0.3894563 0.3894563 0.4363608 0.4363608 0.4601213 0.4601213 0.5366693 0.5366693 0.5507932 0.5507932 0.6219358 0.6219358 0.6881750 0.6881750 0.8240477 0.8240477 0.8380371 0.8380371 0.9005858 0.9005858 1.2144281 1.2144281 1.3046728 1.3046728 1.4158929 1.4158929 1.5064200 1.5064200 1.5751772 1.5751772 1.6641886 1.6641886 1.7729885 1.7729885 1.8000755 1.8000755 1.9825028 1.9825028 1.9921818 1.9921818 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22632 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251162 -5.7251162 -3.2464599 -3.2464599 -3.2395177 -3.2395177 -3.2140679 -3.2140679 -1.9864032 -1.9864032 -1.9843603 -1.9843603 -1.9819287 -1.9819287 -1.9818352 -1.9818352 -1.9783870 -1.9783870 -1.9782306 -1.9782306 -1.9769900 -1.9769900 -1.9762193 -1.9762193 -1.9745164 -1.9745164 -1.9731177 -1.9731177 -0.3073489 -0.3073489 -0.0827133 -0.0827133 0.2427232 0.2427232 0.3895267 0.3895267 0.4364990 0.4364990 0.4603697 0.4603697 0.5367358 0.5367358 0.5508617 0.5508617 0.6219608 0.6219608 0.6883855 0.6883855 0.8247098 0.8247098 0.8379525 0.8379525 0.9003982 0.9003982 1.2150670 1.2150670 1.3051109 1.3051109 1.4164589 1.4164589 1.5066613 1.5066613 1.5752092 1.5752092 1.6646684 1.6646684 1.7720815 1.7720815 1.7997408 1.7997408 1.9816262 1.9816262 1.9919562 1.9919562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22577 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251167 -5.7251167 -3.2464527 -3.2464527 -3.2395185 -3.2395185 -3.2140685 -3.2140685 -1.9864078 -1.9864078 -1.9843580 -1.9843580 -1.9819291 -1.9819291 -1.9818394 -1.9818394 -1.9783852 -1.9783852 -1.9782283 -1.9782283 -1.9769904 -1.9769904 -1.9762213 -1.9762213 -1.9745167 -1.9745167 -1.9731178 -1.9731178 -0.3076320 -0.3076320 -0.0829105 -0.0829105 0.2424875 0.2424875 0.3895922 0.3895922 0.4366359 0.4366359 0.4606235 0.4606235 0.5368013 0.5368013 0.5509310 0.5509310 0.6219856 0.6219856 0.6885977 0.6885977 0.8253724 0.8253724 0.8378679 0.8378679 0.9002120 0.9002120 1.2157062 1.2157062 1.3055483 1.3055483 1.4170256 1.4170256 1.5068975 1.5068975 1.5752436 1.5752436 1.6651478 1.6651478 1.7711580 1.7711580 1.7994291 1.7994291 1.9807051 1.9807051 1.9917689 1.9917689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22522 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251173 -5.7251173 -3.2464454 -3.2464454 -3.2395193 -3.2395193 -3.2140692 -3.2140692 -1.9864124 -1.9864124 -1.9843558 -1.9843558 -1.9819297 -1.9819297 -1.9818434 -1.9818434 -1.9783835 -1.9783835 -1.9782259 -1.9782259 -1.9769908 -1.9769908 -1.9762233 -1.9762233 -1.9745171 -1.9745171 -1.9731179 -1.9731179 -0.3079145 -0.3079145 -0.0831075 -0.0831075 0.2422520 0.2422520 0.3896528 0.3896528 0.4367714 0.4367714 0.4608826 0.4608826 0.5368657 0.5368657 0.5510011 0.5510011 0.6220100 0.6220100 0.6888116 0.6888116 0.8260354 0.8260354 0.8377833 0.8377833 0.9000272 0.9000272 1.2163457 1.2163457 1.3059849 1.3059849 1.4175928 1.4175928 1.5071286 1.5071286 1.5752802 1.5752802 1.6656267 1.6656267 1.7702193 1.7702193 1.7991392 1.7991392 1.9797472 1.9797472 1.9916126 1.9916126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22467 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251179 -5.7251179 -3.2464382 -3.2464382 -3.2395200 -3.2395200 -3.2140698 -3.2140698 -1.9864170 -1.9864170 -1.9843536 -1.9843536 -1.9819306 -1.9819306 -1.9818470 -1.9818470 -1.9783818 -1.9783818 -1.9782236 -1.9782236 -1.9769912 -1.9769912 -1.9762253 -1.9762253 -1.9745174 -1.9745174 -1.9731180 -1.9731180 -0.3081963 -0.3081963 -0.0833043 -0.0833043 0.2420167 0.2420167 0.3897086 0.3897086 0.4369053 0.4369053 0.4611469 0.4611469 0.5369290 0.5369290 0.5510719 0.5510719 0.6220341 0.6220341 0.6890273 0.6890273 0.8266988 0.8266988 0.8376988 0.8376988 0.8998440 0.8998440 1.2169855 1.2169855 1.3064208 1.3064208 1.4181606 1.4181606 1.5073547 1.5073547 1.5753189 1.5753189 1.6661051 1.6661051 1.7692668 1.7692668 1.7988699 1.7988699 1.9787587 1.9787587 1.9914810 1.9914810 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22412 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251184 -5.7251184 -3.2464309 -3.2464309 -3.2395208 -3.2395208 -3.2140705 -3.2140705 -1.9864215 -1.9864215 -1.9843514 -1.9843514 -1.9819320 -1.9819320 -1.9818503 -1.9818503 -1.9783800 -1.9783800 -1.9782213 -1.9782213 -1.9769916 -1.9769916 -1.9762272 -1.9762272 -1.9745177 -1.9745177 -1.9731181 -1.9731181 -0.3084776 -0.3084776 -0.0835008 -0.0835008 0.2417816 0.2417816 0.3897598 0.3897598 0.4370377 0.4370377 0.4614164 0.4614164 0.5369913 0.5369913 0.5511435 0.5511435 0.6220578 0.6220578 0.6892446 0.6892446 0.8273625 0.8273625 0.8376145 0.8376145 0.8996622 0.8996622 1.2176256 1.2176256 1.3068560 1.3068560 1.4187290 1.4187290 1.5075758 1.5075758 1.5753597 1.5753597 1.6665830 1.6665830 1.7683018 1.7683018 1.7986200 1.7986200 1.9777450 1.9777450 1.9913689 1.9913689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22357 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251190 -5.7251190 -3.2464237 -3.2464237 -3.2395216 -3.2395216 -3.2140711 -3.2140711 -1.9864261 -1.9864261 -1.9843491 -1.9843491 -1.9819336 -1.9819336 -1.9818532 -1.9818532 -1.9783783 -1.9783783 -1.9782190 -1.9782190 -1.9769920 -1.9769920 -1.9762292 -1.9762292 -1.9745180 -1.9745180 -1.9731182 -1.9731182 -0.3087582 -0.3087582 -0.0836970 -0.0836970 0.2415467 0.2415467 0.3898063 0.3898063 0.4371685 0.4371685 0.4616911 0.4616911 0.5370524 0.5370524 0.5512158 0.5512158 0.6220813 0.6220813 0.6894637 0.6894637 0.8280264 0.8280264 0.8375303 0.8375303 0.8994820 0.8994820 1.2182660 1.2182660 1.3072905 1.3072905 1.4192979 1.4192979 1.5077917 1.5077917 1.5754025 1.5754025 1.6670603 1.6670603 1.7673256 1.7673256 1.7983883 1.7983883 1.9767104 1.9767104 1.9912724 1.9912724 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22302 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251196 -5.7251196 -3.2464165 -3.2464165 -3.2395224 -3.2395224 -3.2140718 -3.2140718 -1.9864307 -1.9864307 -1.9843469 -1.9843469 -1.9819357 -1.9819357 -1.9818557 -1.9818557 -1.9783765 -1.9783765 -1.9782167 -1.9782167 -1.9769924 -1.9769924 -1.9762312 -1.9762312 -1.9745183 -1.9745183 -1.9731183 -1.9731183 -0.3090383 -0.3090383 -0.0838930 -0.0838930 0.2413121 0.2413121 0.3898483 0.3898483 0.4372976 0.4372976 0.4619709 0.4619709 0.5371125 0.5371125 0.5512888 0.5512888 0.6221044 0.6221044 0.6896845 0.6896845 0.8286903 0.8286903 0.8374463 0.8374463 0.8993034 0.8993034 1.2189065 1.2189065 1.3077244 1.3077244 1.4198674 1.4198674 1.5080026 1.5080026 1.5754472 1.5754472 1.6675371 1.6675371 1.7663393 1.7663393 1.7981737 1.7981737 1.9756581 1.9756581 1.9911883 1.9911883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22247 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251201 -5.7251201 -3.2464092 -3.2464092 -3.2395232 -3.2395232 -3.2140724 -3.2140724 -1.9864352 -1.9864352 -1.9843447 -1.9843447 -1.9819382 -1.9819382 -1.9818578 -1.9818578 -1.9783748 -1.9783748 -1.9782144 -1.9782144 -1.9769928 -1.9769928 -1.9762331 -1.9762331 -1.9745186 -1.9745186 -1.9731184 -1.9731184 -0.3093178 -0.3093178 -0.0840887 -0.0840887 0.2410776 0.2410776 0.3898859 0.3898859 0.4374251 0.4374251 0.4622557 0.4622557 0.5371716 0.5371716 0.5513625 0.5513625 0.6221272 0.6221272 0.6899071 0.6899071 0.8293543 0.8293543 0.8373625 0.8373625 0.8991265 0.8991265 1.2195471 1.2195471 1.3081577 1.3081577 1.4204375 1.4204375 1.5082085 1.5082085 1.5754937 1.5754937 1.6680131 1.6680131 1.7653442 1.7653442 1.7979753 1.7979753 1.9745909 1.9745909 1.9911138 1.9911138 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22192 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251207 -5.7251207 -3.2464020 -3.2464020 -3.2395240 -3.2395240 -3.2140731 -3.2140731 -1.9864398 -1.9864398 -1.9843425 -1.9843425 -1.9819411 -1.9819411 -1.9818595 -1.9818595 -1.9783731 -1.9783731 -1.9782121 -1.9782121 -1.9769932 -1.9769932 -1.9762351 -1.9762351 -1.9745189 -1.9745189 -1.9731185 -1.9731185 -0.3095966 -0.3095966 -0.0842841 -0.0842841 0.2408434 0.2408434 0.3899192 0.3899192 0.4375508 0.4375508 0.4625456 0.4625456 0.5372297 0.5372297 0.5514370 0.5514370 0.6221496 0.6221496 0.6901315 0.6901315 0.8300180 0.8300180 0.8372792 0.8372792 0.8989513 0.8989513 1.2201879 1.2201879 1.3085905 1.3085905 1.4210081 1.4210081 1.5084092 1.5084092 1.5755418 1.5755418 1.6684885 1.6684885 1.7643411 1.7643411 1.7977921 1.7977921 1.9735110 1.9735110 1.9910471 1.9910471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22137 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251212 -5.7251212 -3.2463948 -3.2463948 -3.2395247 -3.2395247 -3.2140737 -3.2140737 -1.9864444 -1.9864444 -1.9843402 -1.9843402 -1.9819443 -1.9819443 -1.9818608 -1.9818608 -1.9783713 -1.9783713 -1.9782098 -1.9782098 -1.9769936 -1.9769936 -1.9762370 -1.9762370 -1.9745192 -1.9745192 -1.9731187 -1.9731187 -0.3098749 -0.3098749 -0.0844793 -0.0844793 0.2406094 0.2406094 0.3899481 0.3899481 0.4376747 0.4376747 0.4628403 0.4628403 0.5372867 0.5372867 0.5515122 0.5515122 0.6221718 0.6221718 0.6903576 0.6903576 0.8306813 0.8306813 0.8371964 0.8371964 0.8987779 0.8987779 1.2208288 1.2208288 1.3090227 1.3090227 1.4215793 1.4215793 1.5086050 1.5086050 1.5755916 1.5755916 1.6689632 1.6689632 1.7633313 1.7633313 1.7976232 1.7976232 1.9724203 1.9724203 1.9909863 1.9909863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22081 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251218 -5.7251218 -3.2463876 -3.2463876 -3.2395255 -3.2395255 -3.2140744 -3.2140744 -1.9864489 -1.9864489 -1.9843380 -1.9843380 -1.9819479 -1.9819479 -1.9818617 -1.9818617 -1.9783696 -1.9783696 -1.9782075 -1.9782075 -1.9769940 -1.9769940 -1.9762390 -1.9762390 -1.9745195 -1.9745195 -1.9731188 -1.9731188 -0.3101525 -0.3101525 -0.0846742 -0.0846742 0.2403756 0.2403756 0.3899729 0.3899729 0.4377969 0.4377969 0.4631399 0.4631399 0.5373427 0.5373427 0.5515881 0.5515881 0.6221936 0.6221936 0.6905855 0.6905855 0.8313439 0.8313439 0.8371144 0.8371144 0.8986063 0.8986063 1.2214697 1.2214697 1.3094543 1.3094543 1.4221510 1.4221510 1.5087956 1.5087956 1.5756428 1.5756428 1.6694372 1.6694372 1.7623155 1.7623155 1.7974678 1.7974678 1.9713201 1.9713201 1.9909302 1.9909302 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22026 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251224 -5.7251224 -3.2463804 -3.2463804 -3.2395263 -3.2395263 -3.2140750 -3.2140750 -1.9864535 -1.9864535 -1.9843358 -1.9843358 -1.9819518 -1.9819518 -1.9818624 -1.9818624 -1.9783678 -1.9783678 -1.9782052 -1.9782052 -1.9769944 -1.9769944 -1.9762409 -1.9762409 -1.9745198 -1.9745198 -1.9731189 -1.9731189 -0.3104295 -0.3104295 -0.0848688 -0.0848688 0.2401421 0.2401421 0.3899936 0.3899936 0.4379172 0.4379172 0.4634442 0.4634442 0.5373978 0.5373978 0.5516647 0.5516647 0.6222151 0.6222151 0.6908152 0.6908152 0.8320054 0.8320054 0.8370336 0.8370336 0.8984367 0.8984367 1.2221105 1.2221105 1.3098855 1.3098855 1.4227233 1.4227233 1.5089812 1.5089812 1.5756954 1.5756954 1.6699104 1.6699104 1.7612948 1.7612948 1.7973251 1.7973251 1.9702117 1.9702117 1.9908778 1.9908778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21971 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251229 -5.7251229 -3.2463732 -3.2463732 -3.2395271 -3.2395271 -3.2140757 -3.2140757 -1.9864580 -1.9864580 -1.9843336 -1.9843336 -1.9819560 -1.9819560 -1.9818627 -1.9818627 -1.9783661 -1.9783661 -1.9782029 -1.9782029 -1.9769948 -1.9769948 -1.9762429 -1.9762429 -1.9745202 -1.9745202 -1.9731190 -1.9731190 -0.3107060 -0.3107060 -0.0850631 -0.0850631 0.2399088 0.2399088 0.3900102 0.3900102 0.4380358 0.4380358 0.4637531 0.4637531 0.5374519 0.5374519 0.5517420 0.5517420 0.6222362 0.6222362 0.6910467 0.6910467 0.8326651 0.8326651 0.8369545 0.8369545 0.8982689 0.8982689 1.2227514 1.2227514 1.3103162 1.3103162 1.4232961 1.4232961 1.5091618 1.5091618 1.5757493 1.5757493 1.6703827 1.6703827 1.7602699 1.7602699 1.7971945 1.7971945 1.9690962 1.9690962 1.9908280 1.9908280 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21916 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251235 -5.7251235 -3.2463660 -3.2463660 -3.2395279 -3.2395279 -3.2140763 -3.2140763 -1.9864626 -1.9864626 -1.9843314 -1.9843314 -1.9819605 -1.9819605 -1.9818628 -1.9818628 -1.9783644 -1.9783644 -1.9782006 -1.9782006 -1.9769952 -1.9769952 -1.9762448 -1.9762448 -1.9745205 -1.9745205 -1.9731191 -1.9731191 -0.3109818 -0.3109818 -0.0852572 -0.0852572 0.2396757 0.2396757 0.3900229 0.3900229 0.4381524 0.4381524 0.4640667 0.4640667 0.5375050 0.5375050 0.5518200 0.5518200 0.6222570 0.6222570 0.6912800 0.6912800 0.8333219 0.8333219 0.8368782 0.8368782 0.8981032 0.8981032 1.2233921 1.2233921 1.3107465 1.3107465 1.4238695 1.4238695 1.5093374 1.5093374 1.5758043 1.5758043 1.6708542 1.6708542 1.7592415 1.7592415 1.7970752 1.7970752 1.9679743 1.9679743 1.9907802 1.9907802 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21861 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251241 -5.7251241 -3.2463588 -3.2463588 -3.2395286 -3.2395286 -3.2140770 -3.2140770 -1.9864671 -1.9864671 -1.9843292 -1.9843292 -1.9819651 -1.9819651 -1.9818627 -1.9818627 -1.9783626 -1.9783626 -1.9781983 -1.9781983 -1.9769956 -1.9769956 -1.9762467 -1.9762467 -1.9745208 -1.9745208 -1.9731192 -1.9731192 -0.3112570 -0.3112570 -0.0854509 -0.0854509 0.2394429 0.2394429 0.3900318 0.3900318 0.4382673 0.4382673 0.4643848 0.4643848 0.5375572 0.5375572 0.5518987 0.5518987 0.6222775 0.6222775 0.6915151 0.6915151 0.8339733 0.8339733 0.8368071 0.8368071 0.8979396 0.8979396 1.2240327 1.2240327 1.3111764 1.3111764 1.4244433 1.4244433 1.5095080 1.5095080 1.5758602 1.5758602 1.6713248 1.6713248 1.7582106 1.7582106 1.7969667 1.7969667 1.9668468 1.9668468 1.9907338 1.9907338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21806 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251246 -5.7251246 -3.2463516 -3.2463516 -3.2395294 -3.2395294 -3.2140776 -3.2140776 -1.9864717 -1.9864717 -1.9843269 -1.9843269 -1.9819700 -1.9819700 -1.9818624 -1.9818624 -1.9783609 -1.9783609 -1.9781960 -1.9781960 -1.9769961 -1.9769961 -1.9762486 -1.9762486 -1.9745211 -1.9745211 -1.9731193 -1.9731193 -0.3115316 -0.3115316 -0.0856444 -0.0856444 0.2392104 0.2392104 0.3900369 0.3900369 0.4383803 0.4383803 0.4647072 0.4647072 0.5376084 0.5376084 0.5519781 0.5519781 0.6222977 0.6222977 0.6917520 0.6917520 0.8346142 0.8346142 0.8367462 0.8367462 0.8977781 0.8977781 1.2246731 1.2246731 1.3116059 1.3116059 1.4250177 1.4250177 1.5096736 1.5096736 1.5759171 1.5759171 1.6717945 1.6717945 1.7571776 1.7571776 1.7968684 1.7968684 1.9657143 1.9657143 1.9906883 1.9906883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21751 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251252 -5.7251252 -3.2463444 -3.2463444 -3.2395302 -3.2395302 -3.2140782 -3.2140782 -1.9864762 -1.9864762 -1.9843247 -1.9843247 -1.9819750 -1.9819750 -1.9818619 -1.9818619 -1.9783592 -1.9783592 -1.9781937 -1.9781937 -1.9769965 -1.9769965 -1.9762506 -1.9762506 -1.9745214 -1.9745214 -1.9731194 -1.9731194 -0.3118056 -0.3118056 -0.0858376 -0.0858376 0.2389781 0.2389781 0.3900383 0.3900383 0.4384914 0.4384914 0.4650339 0.4650339 0.5376587 0.5376587 0.5520581 0.5520581 0.6223175 0.6223175 0.6919908 0.6919908 0.8352297 0.8352297 0.8367104 0.8367104 0.8976189 0.8976189 1.2253134 1.2253134 1.3120351 1.3120351 1.4255926 1.4255926 1.5098343 1.5098343 1.5759746 1.5759746 1.6722633 1.6722633 1.7561433 1.7561433 1.7967799 1.7967799 1.9645774 1.9645774 1.9906432 1.9906432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21696 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251257 -5.7251257 -3.2463372 -3.2463372 -3.2395310 -3.2395310 -3.2140789 -3.2140789 -1.9864808 -1.9864808 -1.9843225 -1.9843225 -1.9819801 -1.9819801 -1.9818612 -1.9818612 -1.9783574 -1.9783574 -1.9781914 -1.9781914 -1.9769969 -1.9769969 -1.9762525 -1.9762525 -1.9745217 -1.9745217 -1.9731195 -1.9731195 -0.3120789 -0.3120789 -0.0860305 -0.0860305 0.2387461 0.2387461 0.3900360 0.3900360 0.4386007 0.4386007 0.4653649 0.4653649 0.5377081 0.5377081 0.5521389 0.5521389 0.6223371 0.6223371 0.6922314 0.6922314 0.8357672 0.8357672 0.8367522 0.8367522 0.8974621 0.8974621 1.2259533 1.2259533 1.3124641 1.3124641 1.4261680 1.4261680 1.5099900 1.5099900 1.5760328 1.5760328 1.6727310 1.6727310 1.7551083 1.7551083 1.7967006 1.7967006 1.9634366 1.9634366 1.9905982 1.9905982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21641 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251263 -5.7251263 -3.2463300 -3.2463300 -3.2395318 -3.2395318 -3.2140795 -3.2140795 -1.9864853 -1.9864853 -1.9843203 -1.9843203 -1.9819854 -1.9819854 -1.9818605 -1.9818605 -1.9783557 -1.9783557 -1.9781891 -1.9781891 -1.9769973 -1.9769973 -1.9762544 -1.9762544 -1.9745220 -1.9745220 -1.9731196 -1.9731196 -0.3123517 -0.3123517 -0.0862231 -0.0862231 0.2385144 0.2385144 0.3900303 0.3900303 0.4387081 0.4387081 0.4656999 0.4656999 0.5377567 0.5377567 0.5522202 0.5522202 0.6223563 0.6223563 0.6924739 0.6924739 0.8360811 0.8360811 0.8370171 0.8370171 0.8973076 0.8973076 1.2265930 1.2265930 1.3128927 1.3128927 1.4267438 1.4267438 1.5101408 1.5101408 1.5760913 1.5760913 1.6731977 1.6731977 1.7540732 1.7540732 1.7966301 1.7966301 1.9622922 1.9622922 1.9905529 1.9905529 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21586 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251269 -5.7251269 -3.2463229 -3.2463229 -3.2395325 -3.2395325 -3.2140802 -3.2140802 -1.9864898 -1.9864898 -1.9843181 -1.9843181 -1.9819908 -1.9819908 -1.9818596 -1.9818596 -1.9783540 -1.9783540 -1.9781868 -1.9781868 -1.9769977 -1.9769977 -1.9762563 -1.9762563 -1.9745223 -1.9745223 -1.9731197 -1.9731197 -0.3126239 -0.3126239 -0.0864154 -0.0864154 0.2382830 0.2382830 0.3900210 0.3900210 0.4388137 0.4388137 0.4660389 0.4660389 0.5378043 0.5378043 0.5523022 0.5523022 0.6223751 0.6223751 0.6927183 0.6927183 0.8361475 0.8361475 0.8375289 0.8375289 0.8971556 0.8971556 1.2272323 1.2272323 1.3133212 1.3133212 1.4273202 1.4273202 1.5102868 1.5102868 1.5761502 1.5761502 1.6736634 1.6736634 1.7530384 1.7530384 1.7965680 1.7965680 1.9611446 1.9611446 1.9905072 1.9905072 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21531 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251274 -5.7251274 -3.2463157 -3.2463157 -3.2395333 -3.2395333 -3.2140808 -3.2140808 -1.9864944 -1.9864944 -1.9843159 -1.9843159 -1.9819962 -1.9819962 -1.9818587 -1.9818587 -1.9783522 -1.9783522 -1.9781845 -1.9781845 -1.9769981 -1.9769981 -1.9762582 -1.9762582 -1.9745226 -1.9745226 -1.9731198 -1.9731198 -0.3128954 -0.3128954 -0.0866075 -0.0866075 0.2380518 0.2380518 0.3900084 0.3900084 0.4389175 0.4389175 0.4663818 0.4663818 0.5378511 0.5378511 0.5523849 0.5523849 0.6223937 0.6223937 0.6929645 0.6929645 0.8361191 0.8361191 0.8381347 0.8381347 0.8970062 0.8970062 1.2278712 1.2278712 1.3137494 1.3137494 1.4278970 1.4278970 1.5104279 1.5104279 1.5762092 1.5762092 1.6741279 1.6741279 1.7520046 1.7520046 1.7965140 1.7965140 1.9599943 1.9599943 1.9904607 1.9904607 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21476 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251280 -5.7251280 -3.2463085 -3.2463085 -3.2395341 -3.2395341 -3.2140815 -3.2140815 -1.9864989 -1.9864989 -1.9843137 -1.9843137 -1.9820017 -1.9820017 -1.9818577 -1.9818577 -1.9783505 -1.9783505 -1.9781822 -1.9781822 -1.9769985 -1.9769985 -1.9762601 -1.9762601 -1.9745229 -1.9745229 -1.9731199 -1.9731199 -0.3131663 -0.3131663 -0.0867992 -0.0867992 0.2378209 0.2378209 0.3899925 0.3899925 0.4390195 0.4390195 0.4667284 0.4667284 0.5378970 0.5378970 0.5524682 0.5524682 0.6224119 0.6224119 0.6932126 0.6932126 0.8360610 0.8360610 0.8387696 0.8387696 0.8968595 0.8968595 1.2285097 1.2285097 1.3141776 1.3141776 1.4284742 1.4284742 1.5105643 1.5105643 1.5762681 1.5762681 1.6745912 1.6745912 1.7509721 1.7509721 1.7964677 1.7964677 1.9588414 1.9588414 1.9904133 1.9904133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21421 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251285 -5.7251285 -3.2463014 -3.2463014 -3.2395349 -3.2395349 -3.2140821 -3.2140821 -1.9865034 -1.9865034 -1.9843115 -1.9843115 -1.9820073 -1.9820073 -1.9818566 -1.9818566 -1.9783488 -1.9783488 -1.9781799 -1.9781799 -1.9769989 -1.9769989 -1.9762620 -1.9762620 -1.9745232 -1.9745232 -1.9731200 -1.9731200 -0.3134366 -0.3134366 -0.0869906 -0.0869906 0.2375903 0.2375903 0.3899733 0.3899733 0.4391197 0.4391197 0.4670787 0.4670787 0.5379421 0.5379421 0.5525522 0.5525522 0.6224297 0.6224297 0.6934625 0.6934625 0.8359912 0.8359912 0.8394152 0.8394152 0.8967156 0.8967156 1.2291478 1.2291478 1.3146056 1.3146056 1.4290519 1.4290519 1.5106958 1.5106958 1.5763269 1.5763269 1.6750534 1.6750534 1.7499415 1.7499415 1.7964288 1.7964288 1.9576862 1.9576862 1.9903648 1.9903648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21366 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251291 -5.7251291 -3.2462942 -3.2462942 -3.2395356 -3.2395356 -3.2140827 -3.2140827 -1.9865080 -1.9865080 -1.9843093 -1.9843093 -1.9820130 -1.9820130 -1.9818554 -1.9818554 -1.9783470 -1.9783470 -1.9781776 -1.9781776 -1.9769994 -1.9769994 -1.9762639 -1.9762639 -1.9745235 -1.9745235 -1.9731201 -1.9731201 -0.3137063 -0.3137063 -0.0871817 -0.0871817 0.2373600 0.2373600 0.3899510 0.3899510 0.4392181 0.4392181 0.4674326 0.4674326 0.5379864 0.5379864 0.5526368 0.5526368 0.6224473 0.6224473 0.6937144 0.6937144 0.8359157 0.8359157 0.8400655 0.8400655 0.8965746 0.8965746 1.2297852 1.2297852 1.3150336 1.3150336 1.4296300 1.4296300 1.5108226 1.5108226 1.5763853 1.5763853 1.6755143 1.6755143 1.7489132 1.7489132 1.7963970 1.7963970 1.9565291 1.9565291 1.9903150 1.9903150 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21311 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251296 -5.7251296 -3.2462871 -3.2462871 -3.2395364 -3.2395364 -3.2140834 -3.2140834 -1.9865125 -1.9865125 -1.9843070 -1.9843070 -1.9820186 -1.9820186 -1.9818542 -1.9818542 -1.9783453 -1.9783453 -1.9781753 -1.9781753 -1.9769998 -1.9769998 -1.9762658 -1.9762658 -1.9745238 -1.9745238 -1.9731202 -1.9731202 -0.3139754 -0.3139754 -0.0873726 -0.0873726 0.2371300 0.2371300 0.3899256 0.3899256 0.4393147 0.4393147 0.4677899 0.4677899 0.5380299 0.5380299 0.5527220 0.5527220 0.6224645 0.6224645 0.6939682 0.6939682 0.8358372 0.8358372 0.8407178 0.8407178 0.8964366 0.8964366 1.2304222 1.2304222 1.3154615 1.3154615 1.4302085 1.4302085 1.5109448 1.5109448 1.5764431 1.5764431 1.6759739 1.6759739 1.7478877 1.7478877 1.7963721 1.7963721 1.9553702 1.9553702 1.9902639 1.9902639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21256 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251302 -5.7251302 -3.2462799 -3.2462799 -3.2395372 -3.2395372 -3.2140840 -3.2140840 -1.9865170 -1.9865170 -1.9843048 -1.9843048 -1.9820244 -1.9820244 -1.9818530 -1.9818530 -1.9783436 -1.9783436 -1.9781730 -1.9781730 -1.9770002 -1.9770002 -1.9762677 -1.9762677 -1.9745241 -1.9745241 -1.9731203 -1.9731203 -0.3142439 -0.3142439 -0.0875631 -0.0875631 0.2369003 0.2369003 0.3898972 0.3898972 0.4394097 0.4394097 0.4681505 0.4681505 0.5380726 0.5380726 0.5528078 0.5528078 0.6224814 0.6224814 0.6942239 0.6942239 0.8357567 0.8357567 0.8413707 0.8413707 0.8963017 0.8963017 1.2310585 1.2310585 1.3158895 1.3158895 1.4307874 1.4307874 1.5110622 1.5110622 1.5765003 1.5765003 1.6764322 1.6764322 1.7468653 1.7468653 1.7963537 1.7963537 1.9542098 1.9542098 1.9902112 1.9902112 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21200 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251308 -5.7251308 -3.2462728 -3.2462728 -3.2395379 -3.2395379 -3.2140847 -3.2140847 -1.9865215 -1.9865215 -1.9843026 -1.9843026 -1.9820301 -1.9820301 -1.9818517 -1.9818517 -1.9783418 -1.9783418 -1.9781707 -1.9781707 -1.9770006 -1.9770006 -1.9762696 -1.9762696 -1.9745244 -1.9745244 -1.9731204 -1.9731204 -0.3145117 -0.3145117 -0.0877533 -0.0877533 0.2366709 0.2366709 0.3898658 0.3898658 0.4395029 0.4395029 0.4685143 0.4685143 0.5381145 0.5381145 0.5528943 0.5528943 0.6224980 0.6224980 0.6944815 0.6944815 0.8356751 0.8356751 0.8420235 0.8420235 0.8961701 0.8961701 1.2316941 1.2316941 1.3163175 1.3163175 1.4313667 1.4313667 1.5111751 1.5111751 1.5765565 1.5765565 1.6768892 1.6768892 1.7458464 1.7458464 1.7963417 1.7963417 1.9530480 1.9530480 1.9901570 1.9901570 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21145 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251313 -5.7251313 -3.2462657 -3.2462657 -3.2395387 -3.2395387 -3.2140853 -3.2140853 -1.9865261 -1.9865261 -1.9843004 -1.9843004 -1.9820359 -1.9820359 -1.9818504 -1.9818504 -1.9783401 -1.9783401 -1.9781684 -1.9781684 -1.9770010 -1.9770010 -1.9762715 -1.9762715 -1.9745247 -1.9745247 -1.9731205 -1.9731205 -0.3147789 -0.3147789 -0.0879432 -0.0879432 0.2364418 0.2364418 0.3898315 0.3898315 0.4395944 0.4395944 0.4688813 0.4688813 0.5381556 0.5381556 0.5529813 0.5529813 0.6225142 0.6225142 0.6947410 0.6947410 0.8355926 0.8355926 0.8426755 0.8426755 0.8960419 0.8960419 1.2323290 1.2323290 1.3167457 1.3167457 1.4319463 1.4319463 1.5112834 1.5112834 1.5766116 1.5766116 1.6773447 1.6773447 1.7448314 1.7448314 1.7963358 1.7963358 1.9518851 1.9518851 1.9901010 1.9901010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21090 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251319 -5.7251319 -3.2462586 -3.2462586 -3.2395395 -3.2395395 -3.2140859 -3.2140859 -1.9865306 -1.9865306 -1.9842982 -1.9842982 -1.9820417 -1.9820417 -1.9818490 -1.9818490 -1.9783384 -1.9783384 -1.9781661 -1.9781661 -1.9770014 -1.9770014 -1.9762734 -1.9762734 -1.9745250 -1.9745250 -1.9731206 -1.9731206 -0.3150455 -0.3150455 -0.0881328 -0.0881328 0.2362130 0.2362130 0.3897945 0.3897945 0.4396843 0.4396843 0.4692512 0.4692512 0.5381960 0.5381960 0.5530690 0.5530690 0.6225302 0.6225302 0.6950025 0.6950025 0.8355096 0.8355096 0.8433265 0.8433265 0.8959172 0.8959172 1.2329631 1.2329631 1.3171740 1.3171740 1.4325263 1.4325263 1.5113872 1.5113872 1.5766655 1.5766655 1.6777987 1.6777987 1.7438208 1.7438208 1.7963359 1.7963359 1.9507212 1.9507212 1.9900433 1.9900433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21035 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251324 -5.7251324 -3.2462514 -3.2462514 -3.2395402 -3.2395402 -3.2140866 -3.2140866 -1.9865351 -1.9865351 -1.9842960 -1.9842960 -1.9820476 -1.9820476 -1.9818477 -1.9818477 -1.9783367 -1.9783367 -1.9781638 -1.9781638 -1.9770018 -1.9770018 -1.9762752 -1.9762752 -1.9745253 -1.9745253 -1.9731207 -1.9731207 -0.3153115 -0.3153115 -0.0883221 -0.0883221 0.2359846 0.2359846 0.3897547 0.3897547 0.4397726 0.4397726 0.4696239 0.4696239 0.5382357 0.5382357 0.5531572 0.5531572 0.6225457 0.6225457 0.6952659 0.6952659 0.8354262 0.8354262 0.8439760 0.8439760 0.8957962 0.8957962 1.2335965 1.2335965 1.3176025 1.3176025 1.4331066 1.4331066 1.5114866 1.5114866 1.5767179 1.5767179 1.6782511 1.6782511 1.7428148 1.7428148 1.7963417 1.7963417 1.9495566 1.9495566 1.9899836 1.9899836 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20980 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251330 -5.7251330 -3.2462443 -3.2462443 -3.2395410 -3.2395410 -3.2140872 -3.2140872 -1.9865396 -1.9865396 -1.9842938 -1.9842938 -1.9820534 -1.9820534 -1.9818463 -1.9818463 -1.9783349 -1.9783349 -1.9781615 -1.9781615 -1.9770023 -1.9770023 -1.9762771 -1.9762771 -1.9745256 -1.9745256 -1.9731207 -1.9731207 -0.3155769 -0.3155769 -0.0885111 -0.0885111 0.2357564 0.2357564 0.3897122 0.3897122 0.4398592 0.4398592 0.4699995 0.4699995 0.5382747 0.5382747 0.5532461 0.5532461 0.6225610 0.6225610 0.6955313 0.6955313 0.8353425 0.8353425 0.8446239 0.8446239 0.8956790 0.8956790 1.2342289 1.2342289 1.3180312 1.3180312 1.4336872 1.4336872 1.5115815 1.5115815 1.5767687 1.5767687 1.6787020 1.6787020 1.7418138 1.7418138 1.7963531 1.7963531 1.9483912 1.9483912 1.9899221 1.9899221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20925 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251335 -5.7251335 -3.2462372 -3.2462372 -3.2395418 -3.2395418 -3.2140878 -3.2140878 -1.9865441 -1.9865441 -1.9842916 -1.9842916 -1.9820593 -1.9820593 -1.9818448 -1.9818448 -1.9783332 -1.9783332 -1.9781592 -1.9781592 -1.9770027 -1.9770027 -1.9762790 -1.9762790 -1.9745259 -1.9745259 -1.9731208 -1.9731208 -0.3158416 -0.3158416 -0.0886997 -0.0886997 0.2355286 0.2355286 0.3896671 0.3896671 0.4399443 0.4399443 0.4703776 0.4703776 0.5383129 0.5383129 0.5533355 0.5533355 0.6225759 0.6225759 0.6957986 0.6957986 0.8352587 0.8352587 0.8452698 0.8452698 0.8955659 0.8955659 1.2348605 1.2348605 1.3184603 1.3184603 1.4342681 1.4342681 1.5116721 1.5116721 1.5768176 1.5768176 1.6791513 1.6791513 1.7408181 1.7408181 1.7963699 1.7963699 1.9472255 1.9472255 1.9898585 1.9898585 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20870 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251341 -5.7251341 -3.2462301 -3.2462301 -3.2395426 -3.2395426 -3.2140885 -3.2140885 -1.9865486 -1.9865486 -1.9842894 -1.9842894 -1.9820652 -1.9820652 -1.9818434 -1.9818434 -1.9783315 -1.9783315 -1.9781569 -1.9781569 -1.9770031 -1.9770031 -1.9762808 -1.9762808 -1.9745262 -1.9745262 -1.9731209 -1.9731209 -0.3161057 -0.3161057 -0.0888881 -0.0888881 0.2353011 0.2353011 0.3896194 0.3896194 0.4400279 0.4400279 0.4707583 0.4707583 0.5383505 0.5383505 0.5534255 0.5534255 0.6225905 0.6225905 0.6960679 0.6960679 0.8351747 0.8351747 0.8459136 0.8459136 0.8954569 0.8954569 1.2354911 1.2354911 1.3188897 1.3188897 1.4348492 1.4348492 1.5117584 1.5117584 1.5768644 1.5768644 1.6795988 1.6795988 1.7398281 1.7398281 1.7963919 1.7963919 1.9460594 1.9460594 1.9897929 1.9897929 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20815 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251346 -5.7251346 -3.2462230 -3.2462230 -3.2395433 -3.2395433 -3.2140891 -3.2140891 -1.9865531 -1.9865531 -1.9842872 -1.9842872 -1.9820711 -1.9820711 -1.9818419 -1.9818419 -1.9783297 -1.9783297 -1.9781546 -1.9781546 -1.9770035 -1.9770035 -1.9762827 -1.9762827 -1.9745265 -1.9745265 -1.9731210 -1.9731210 -0.3163692 -0.3163692 -0.0890761 -0.0890761 0.2350740 0.2350740 0.3895693 0.3895693 0.4401099 0.4401099 0.4711414 0.4711414 0.5383874 0.5383874 0.5535161 0.5535161 0.6226048 0.6226048 0.6963392 0.6963392 0.8350905 0.8350905 0.8465550 0.8465550 0.8953523 0.8953523 1.2361206 1.2361206 1.3193194 1.3193194 1.4354305 1.4354305 1.5118404 1.5118404 1.5769090 1.5769090 1.6800445 1.6800445 1.7388442 1.7388442 1.7964191 1.7964191 1.9448931 1.9448931 1.9897251 1.9897251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20760 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251352 -5.7251352 -3.2462160 -3.2462160 -3.2395441 -3.2395441 -3.2140897 -3.2140897 -1.9865576 -1.9865576 -1.9842850 -1.9842850 -1.9820770 -1.9820770 -1.9818404 -1.9818404 -1.9783280 -1.9783280 -1.9781523 -1.9781523 -1.9770039 -1.9770039 -1.9762845 -1.9762845 -1.9745267 -1.9745267 -1.9731211 -1.9731211 -0.3166321 -0.3166321 -0.0892638 -0.0892638 0.2348472 0.2348472 0.3895167 0.3895167 0.4401905 0.4401905 0.4715268 0.4715268 0.5384236 0.5384236 0.5536073 0.5536073 0.6226188 0.6226188 0.6966125 0.6966125 0.8350064 0.8350064 0.8471938 0.8471938 0.8952522 0.8952522 1.2367491 1.2367491 1.3197496 1.3197496 1.4360121 1.4360121 1.5119182 1.5119182 1.5769511 1.5769511 1.6804884 1.6804884 1.7378666 1.7378666 1.7964512 1.7964512 1.9437267 1.9437267 1.9896552 1.9896552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20705 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251357 -5.7251357 -3.2462089 -3.2462089 -3.2395449 -3.2395449 -3.2140904 -3.2140904 -1.9865621 -1.9865621 -1.9842829 -1.9842829 -1.9820830 -1.9820830 -1.9818390 -1.9818390 -1.9783263 -1.9783263 -1.9781501 -1.9781501 -1.9770043 -1.9770043 -1.9762864 -1.9762864 -1.9745270 -1.9745270 -1.9731212 -1.9731212 -0.3168943 -0.3168943 -0.0894511 -0.0894511 0.2346207 0.2346207 0.3894617 0.3894617 0.4402697 0.4402697 0.4719144 0.4719144 0.5384592 0.5384592 0.5536990 0.5536990 0.6226324 0.6226324 0.6968877 0.6968877 0.8349222 0.8349222 0.8478298 0.8478298 0.8951569 0.8951569 1.2373765 1.2373765 1.3201803 1.3201803 1.4365939 1.4365939 1.5119919 1.5119919 1.5769905 1.5769905 1.6809304 1.6809304 1.7368958 1.7368958 1.7964882 1.7964882 1.9425605 1.9425605 1.9895831 1.9895831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20650 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251363 -5.7251363 -3.2462018 -3.2462018 -3.2395456 -3.2395456 -3.2140910 -3.2140910 -1.9865665 -1.9865665 -1.9842807 -1.9842807 -1.9820889 -1.9820889 -1.9818374 -1.9818374 -1.9783246 -1.9783246 -1.9781478 -1.9781478 -1.9770048 -1.9770048 -1.9762882 -1.9762882 -1.9745273 -1.9745273 -1.9731213 -1.9731213 -0.3171559 -0.3171559 -0.0896382 -0.0896382 0.2343945 0.2343945 0.3894045 0.3894045 0.4403474 0.4403474 0.4723041 0.4723041 0.5384942 0.5384942 0.5537913 0.5537913 0.6226457 0.6226457 0.6971650 0.6971650 0.8348380 0.8348380 0.8484626 0.8484626 0.8950666 0.8950666 1.2380027 1.2380027 1.3206115 1.3206115 1.4371758 1.4371758 1.5120615 1.5120615 1.5770270 1.5770270 1.6813704 1.6813704 1.7359319 1.7359319 1.7965299 1.7965299 1.9413945 1.9413945 1.9895087 1.9895087 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20595 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251368 -5.7251368 -3.2461947 -3.2461947 -3.2395464 -3.2395464 -3.2140916 -3.2140916 -1.9865710 -1.9865710 -1.9842785 -1.9842785 -1.9820948 -1.9820948 -1.9818359 -1.9818359 -1.9783229 -1.9783229 -1.9781455 -1.9781455 -1.9770052 -1.9770052 -1.9762901 -1.9762901 -1.9745276 -1.9745276 -1.9731214 -1.9731214 -0.3174169 -0.3174169 -0.0898249 -0.0898249 0.2341687 0.2341687 0.3893450 0.3893450 0.4404237 0.4404237 0.4726958 0.4726958 0.5385286 0.5385286 0.5538841 0.5538841 0.6226586 0.6226586 0.6974442 0.6974442 0.8347538 0.8347538 0.8490922 0.8490922 0.8949814 0.8949814 1.2386277 1.2386277 1.3210433 1.3210433 1.4377579 1.4377579 1.5121271 1.5121271 1.5770604 1.5770604 1.6818083 1.6818083 1.7349754 1.7349754 1.7965762 1.7965762 1.9402288 1.9402288 1.9894320 1.9894320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20540 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251374 -5.7251374 -3.2461877 -3.2461877 -3.2395471 -3.2395471 -3.2140923 -3.2140923 -1.9865755 -1.9865755 -1.9842763 -1.9842763 -1.9821008 -1.9821008 -1.9818344 -1.9818344 -1.9783211 -1.9783211 -1.9781432 -1.9781432 -1.9770056 -1.9770056 -1.9762919 -1.9762919 -1.9745279 -1.9745279 -1.9731215 -1.9731215 -0.3176773 -0.3176773 -0.0900113 -0.0900113 0.2339433 0.2339433 0.3892832 0.3892832 0.4404988 0.4404988 0.4730893 0.4730893 0.5385623 0.5385623 0.5539775 0.5539775 0.6226713 0.6226713 0.6977255 0.6977255 0.8346697 0.8346697 0.8497181 0.8497181 0.8949017 0.8949017 1.2392514 1.2392514 1.3214758 1.3214758 1.4383400 1.4383400 1.5121888 1.5121888 1.5770905 1.5770905 1.6822440 1.6822440 1.7340266 1.7340266 1.7966269 1.7966269 1.9390636 1.9390636 1.9893530 1.9893530 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20485 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251379 -5.7251379 -3.2461806 -3.2461806 -3.2395479 -3.2395479 -3.2140929 -3.2140929 -1.9865800 -1.9865800 -1.9842741 -1.9842741 -1.9821067 -1.9821067 -1.9818329 -1.9818329 -1.9783194 -1.9783194 -1.9781409 -1.9781409 -1.9770060 -1.9770060 -1.9762937 -1.9762937 -1.9745282 -1.9745282 -1.9731215 -1.9731215 -0.3179370 -0.3179370 -0.0901974 -0.0901974 0.2337182 0.2337182 0.3892194 0.3892194 0.4405724 0.4405724 0.4734846 0.4734846 0.5385955 0.5385955 0.5540715 0.5540715 0.6226836 0.6226836 0.6980088 0.6980088 0.8345856 0.8345856 0.8503402 0.8503402 0.8948276 0.8948276 1.2398737 1.2398737 1.3219089 1.3219089 1.4389222 1.4389222 1.5122465 1.5122465 1.5771170 1.5771170 1.6826774 1.6826774 1.7330859 1.7330859 1.7966821 1.7966821 1.9378991 1.9378991 1.9892716 1.9892716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20430 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251385 -5.7251385 -3.2461736 -3.2461736 -3.2395487 -3.2395487 -3.2140935 -3.2140935 -1.9865844 -1.9865844 -1.9842719 -1.9842719 -1.9821127 -1.9821127 -1.9818313 -1.9818313 -1.9783177 -1.9783177 -1.9781386 -1.9781386 -1.9770064 -1.9770064 -1.9762956 -1.9762956 -1.9745285 -1.9745285 -1.9731216 -1.9731216 -0.3181961 -0.3181961 -0.0903831 -0.0903831 0.2334935 0.2334935 0.3891534 0.3891534 0.4406448 0.4406448 0.4738815 0.4738815 0.5386281 0.5386281 0.5541660 0.5541660 0.6226956 0.6226956 0.6982941 0.6982941 0.8345016 0.8345016 0.8509581 0.8509581 0.8947595 0.8947595 1.2404947 1.2404947 1.3223428 1.3223428 1.4395045 1.4395045 1.5123005 1.5123005 1.5771397 1.5771397 1.6831085 1.6831085 1.7321535 1.7321535 1.7967415 1.7967415 1.9367352 1.9367352 1.9891879 1.9891879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20374 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251390 -5.7251390 -3.2461666 -3.2461666 -3.2395494 -3.2395494 -3.2140942 -3.2140942 -1.9865889 -1.9865889 -1.9842697 -1.9842697 -1.9821186 -1.9821186 -1.9818298 -1.9818298 -1.9783160 -1.9783160 -1.9781364 -1.9781364 -1.9770069 -1.9770069 -1.9762974 -1.9762974 -1.9745288 -1.9745288 -1.9731217 -1.9731217 -0.3184546 -0.3184546 -0.0905685 -0.0905685 0.2332691 0.2332691 0.3890854 0.3890854 0.4407160 0.4407160 0.4742800 0.4742800 0.5386601 0.5386601 0.5542610 0.5542610 0.6227072 0.6227072 0.6985815 0.6985815 0.8344176 0.8344176 0.8515717 0.8515717 0.8946976 0.8946976 1.2411142 1.2411142 1.3227775 1.3227775 1.4400868 1.4400868 1.5123507 1.5123507 1.5771585 1.5771585 1.6835371 1.6835371 1.7312298 1.7312298 1.7968050 1.7968050 1.9355722 1.9355722 1.9891017 1.9891017 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20319 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251396 -5.7251396 -3.2461595 -3.2461595 -3.2395502 -3.2395502 -3.2140948 -3.2140948 -1.9865934 -1.9865934 -1.9842675 -1.9842675 -1.9821246 -1.9821246 -1.9818282 -1.9818282 -1.9783143 -1.9783143 -1.9781341 -1.9781341 -1.9770073 -1.9770073 -1.9762992 -1.9762992 -1.9745291 -1.9745291 -1.9731218 -1.9731218 -0.3187124 -0.3187124 -0.0907535 -0.0907535 0.2330451 0.2330451 0.3890155 0.3890155 0.4407859 0.4407859 0.4746800 0.4746800 0.5386916 0.5386916 0.5543566 0.5543566 0.6227185 0.6227185 0.6988709 0.6988709 0.8343337 0.8343337 0.8521805 0.8521805 0.8946422 0.8946422 1.2417323 1.2417323 1.3232130 1.3232130 1.4406691 1.4406691 1.5123971 1.5123971 1.5771730 1.5771730 1.6839630 1.6839630 1.7303151 1.7303151 1.7968727 1.7968727 1.9344102 1.9344102 1.9890130 1.9890130 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20264 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251401 -5.7251401 -3.2461525 -3.2461525 -3.2395509 -3.2395509 -3.2140954 -3.2140954 -1.9865978 -1.9865978 -1.9842654 -1.9842654 -1.9821305 -1.9821305 -1.9818266 -1.9818266 -1.9783125 -1.9783125 -1.9781318 -1.9781318 -1.9770077 -1.9770077 -1.9763010 -1.9763010 -1.9745294 -1.9745294 -1.9731219 -1.9731219 -0.3189696 -0.3189696 -0.0909382 -0.0909382 0.2328214 0.2328214 0.3889435 0.3889435 0.4408547 0.4408547 0.4750813 0.4750813 0.5387226 0.5387226 0.5544527 0.5544527 0.6227295 0.6227295 0.6991624 0.6991624 0.8342500 0.8342500 0.8527843 0.8527843 0.8945936 0.8945936 1.2423487 1.2423487 1.3236494 1.3236494 1.4412513 1.4412513 1.5124400 1.5124400 1.5771830 1.5771830 1.6843862 1.6843862 1.7294099 1.7294099 1.7969443 1.7969443 1.9332493 1.9332493 1.9889219 1.9889219 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7930.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20209 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251406 -5.7251406 -3.2461441 -3.2461441 -3.2395516 -3.2395516 -3.2140960 -3.2140960 -1.9865977 -1.9865977 -1.9842352 -1.9842352 -1.9821060 -1.9821060 -1.9818229 -1.9818229 -1.9783042 -1.9783042 -1.9781100 -1.9781100 -1.9770069 -1.9770069 -1.9763019 -1.9763019 -1.9745290 -1.9745290 -1.9731208 -1.9731208 -0.3192262 -0.3192262 -0.0911225 -0.0911225 0.2325982 0.2325982 0.3888728 0.3888728 0.4409236 0.4409236 0.4754852 0.4754852 0.5387548 0.5387548 0.5545538 0.5545538 0.6227404 0.6227404 0.6994636 0.6994636 0.8341680 0.8341680 0.8533854 0.8533854 0.8945527 0.8945527 1.2429640 1.2429640 1.3240875 1.3240875 1.4418348 1.4418348 1.5124797 1.5124797 1.5771929 1.5771929 1.6848102 1.6848102 1.7285151 1.7285151 1.7970237 1.7970237 1.9320914 1.9320914 1.9888298 1.9888298 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20154 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251412 -5.7251412 -3.2461371 -3.2461371 -3.2395524 -3.2395524 -3.2140966 -3.2140966 -1.9866021 -1.9866021 -1.9842331 -1.9842331 -1.9821120 -1.9821120 -1.9818213 -1.9818213 -1.9783025 -1.9783025 -1.9781078 -1.9781078 -1.9770074 -1.9770074 -1.9763038 -1.9763038 -1.9745293 -1.9745293 -1.9731209 -1.9731209 -0.3194822 -0.3194822 -0.0913066 -0.0913066 0.2323753 0.2323753 0.3887972 0.3887972 0.4409900 0.4409900 0.4758890 0.4758890 0.5387847 0.5387847 0.5546510 0.5546510 0.6227508 0.6227508 0.6997591 0.6997591 0.8340845 0.8340845 0.8539782 0.8539782 0.8945186 0.8945186 1.2435771 1.2435771 1.3245259 1.3245259 1.4424168 1.4424168 1.5125155 1.5125155 1.5771933 1.5771933 1.6852274 1.6852274 1.7276298 1.7276298 1.7971030 1.7971030 1.9309330 1.9309330 1.9887336 1.9887336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20099 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251417 -5.7251417 -3.2461301 -3.2461301 -3.2395531 -3.2395531 -3.2140972 -3.2140972 -1.9866066 -1.9866066 -1.9842310 -1.9842310 -1.9821179 -1.9821179 -1.9818197 -1.9818197 -1.9783008 -1.9783008 -1.9781056 -1.9781056 -1.9770078 -1.9770078 -1.9763056 -1.9763056 -1.9745295 -1.9745295 -1.9731210 -1.9731210 -0.3197375 -0.3197375 -0.0914903 -0.0914903 0.2321527 0.2321527 0.3887197 0.3887197 0.4410554 0.4410554 0.4762938 0.4762938 0.5388142 0.5388142 0.5547487 0.5547487 0.6227608 0.6227608 0.7000567 0.7000567 0.8340010 0.8340010 0.8545649 0.8545649 0.8944923 0.8944923 1.2441886 1.2441886 1.3249654 1.3249654 1.4429987 1.4429987 1.5125478 1.5125478 1.5771886 1.5771886 1.6856415 1.6856415 1.7267551 1.7267551 1.7971860 1.7971860 1.9297760 1.9297760 1.9886349 1.9886349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20044 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251423 -5.7251423 -3.2461231 -3.2461231 -3.2395539 -3.2395539 -3.2140979 -3.2140979 -1.9866110 -1.9866110 -1.9842289 -1.9842289 -1.9821239 -1.9821239 -1.9818182 -1.9818182 -1.9782991 -1.9782991 -1.9781034 -1.9781034 -1.9770082 -1.9770082 -1.9763074 -1.9763074 -1.9745298 -1.9745298 -1.9731211 -1.9731211 -0.3199922 -0.3199922 -0.0916736 -0.0916736 0.2319306 0.2319306 0.3886405 0.3886405 0.4411196 0.4411196 0.4766995 0.4766995 0.5388432 0.5388432 0.5548469 0.5548469 0.6227705 0.6227705 0.7003563 0.7003563 0.8339176 0.8339176 0.8551452 0.8551452 0.8944741 0.8944741 1.2447983 1.2447983 1.3254060 1.3254060 1.4435803 1.4435803 1.5125768 1.5125768 1.5771785 1.5771785 1.6860521 1.6860521 1.7258913 1.7258913 1.7972725 1.7972725 1.9286206 1.9286206 1.9885336 1.9885336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19989 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251428 -5.7251428 -3.2461162 -3.2461162 -3.2395546 -3.2395546 -3.2140985 -3.2140985 -1.9866154 -1.9866154 -1.9842268 -1.9842268 -1.9821299 -1.9821299 -1.9818166 -1.9818166 -1.9782974 -1.9782974 -1.9781011 -1.9781011 -1.9770086 -1.9770086 -1.9763092 -1.9763092 -1.9745301 -1.9745301 -1.9731211 -1.9731211 -0.3202462 -0.3202462 -0.0918566 -0.0918566 0.2317088 0.2317088 0.3885596 0.3885596 0.4411828 0.4411828 0.4771062 0.4771062 0.5388717 0.5388717 0.5549457 0.5549457 0.6227798 0.6227798 0.7006580 0.7006580 0.8338344 0.8338344 0.8557187 0.8557187 0.8944644 0.8944644 1.2454061 1.2454061 1.3258478 1.3258478 1.4441617 1.4441617 1.5126025 1.5126025 1.5771628 1.5771628 1.6864591 1.6864591 1.7250388 1.7250388 1.7973627 1.7973627 1.9274669 1.9274669 1.9884297 1.9884297 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19934 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251433 -5.7251433 -3.2461092 -3.2461092 -3.2395554 -3.2395554 -3.2140991 -3.2140991 -1.9866199 -1.9866199 -1.9842247 -1.9842247 -1.9821359 -1.9821359 -1.9818150 -1.9818150 -1.9782957 -1.9782957 -1.9780989 -1.9780989 -1.9770091 -1.9770091 -1.9763109 -1.9763109 -1.9745304 -1.9745304 -1.9731212 -1.9731212 -0.3204996 -0.3204996 -0.0920393 -0.0920393 0.2314874 0.2314874 0.3884771 0.3884771 0.4412450 0.4412450 0.4775136 0.4775136 0.5388997 0.5388997 0.5550449 0.5550449 0.6227888 0.6227888 0.7009619 0.7009619 0.8337513 0.8337513 0.8562851 0.8562851 0.8944636 0.8944636 1.2460121 1.2460121 1.3262909 1.3262909 1.4447428 1.4447428 1.5126251 1.5126251 1.5771413 1.5771413 1.6868623 1.6868623 1.7241981 1.7241981 1.7974562 1.7974562 1.9263149 1.9263149 1.9883232 1.9883232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7930.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19879 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251439 -5.7251439 -3.2461022 -3.2461022 -3.2395561 -3.2395561 -3.2140997 -3.2140997 -1.9866243 -1.9866243 -1.9842227 -1.9842227 -1.9821418 -1.9821418 -1.9818134 -1.9818134 -1.9782940 -1.9782940 -1.9780967 -1.9780967 -1.9770095 -1.9770095 -1.9763127 -1.9763127 -1.9745307 -1.9745307 -1.9731213 -1.9731213 -0.3207524 -0.3207524 -0.0922216 -0.0922216 0.2312664 0.2312664 0.3883929 0.3883929 0.4413062 0.4413062 0.4779217 0.4779217 0.5389273 0.5389273 0.5551447 0.5551447 0.6227975 0.6227975 0.7012678 0.7012678 0.8336684 0.8336684 0.8568439 0.8568439 0.8944721 0.8944721 1.2466161 1.2466161 1.3267353 1.3267353 1.4453236 1.4453236 1.5126444 1.5126444 1.5771137 1.5771137 1.6872613 1.6872613 1.7233697 1.7233697 1.7975532 1.7975532 1.9251649 1.9251649 1.9882140 1.9882140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19824 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251444 -5.7251444 -3.2460953 -3.2460953 -3.2395569 -3.2395569 -3.2141004 -3.2141004 -1.9866287 -1.9866287 -1.9842206 -1.9842206 -1.9821478 -1.9821478 -1.9818118 -1.9818118 -1.9782923 -1.9782923 -1.9780945 -1.9780945 -1.9770099 -1.9770099 -1.9763145 -1.9763145 -1.9745310 -1.9745310 -1.9731214 -1.9731214 -0.3210045 -0.3210045 -0.0924036 -0.0924036 0.2310458 0.2310458 0.3883072 0.3883072 0.4413664 0.4413664 0.4783305 0.4783305 0.5389545 0.5389545 0.5552450 0.5552450 0.6228059 0.6228059 0.7015758 0.7015758 0.8335856 0.8335856 0.8573947 0.8573947 0.8944903 0.8944903 1.2472181 1.2472181 1.3271810 1.3271810 1.4459040 1.4459040 1.5126607 1.5126607 1.5770798 1.5770798 1.6876559 1.6876559 1.7225541 1.7225541 1.7976534 1.7976534 1.9240169 1.9240169 1.9881023 1.9881023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19769 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251451 -5.7251451 -3.2460894 -3.2460894 -3.2395583 -3.2395583 -3.2141014 -3.2141014 -1.9866371 -1.9866371 -1.9842205 -1.9842205 -1.9821564 -1.9821564 -1.9818351 -1.9818351 -1.9782946 -1.9782946 -1.9781048 -1.9781048 -1.9770136 -1.9770136 -1.9763208 -1.9763208 -1.9745344 -1.9745344 -1.9731256 -1.9731256 -0.3212562 -0.3212562 -0.0925852 -0.0925852 0.2308255 0.2308255 0.3882183 0.3882183 0.4414213 0.4414213 0.4787396 0.4787396 0.5389809 0.5389809 0.5553393 0.5553393 0.6228096 0.6228096 0.7018825 0.7018825 0.8334961 0.8334961 0.8579357 0.8579357 0.8945184 0.8945184 1.2478177 1.2478177 1.3276259 1.3276259 1.4464829 1.4464829 1.5126699 1.5126699 1.5770383 1.5770383 1.6880451 1.6880451 1.7217516 1.7217516 1.7977567 1.7977567 1.9228704 1.9228704 1.9879843 1.9879843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19714 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251457 -5.7251457 -3.2460825 -3.2460825 -3.2395591 -3.2395591 -3.2141021 -3.2141021 -1.9866415 -1.9866415 -1.9842184 -1.9842184 -1.9821624 -1.9821624 -1.9818335 -1.9818335 -1.9782929 -1.9782929 -1.9781026 -1.9781026 -1.9770141 -1.9770141 -1.9763225 -1.9763225 -1.9745347 -1.9745347 -1.9731257 -1.9731257 -0.3215070 -0.3215070 -0.0927665 -0.0927665 0.2306056 0.2306056 0.3881296 0.3881296 0.4414797 0.4414797 0.4791492 0.4791492 0.5390073 0.5390073 0.5554405 0.5554405 0.6228173 0.6228173 0.7021947 0.7021947 0.8334136 0.8334136 0.8584692 0.8584692 0.8945572 0.8945572 1.2484155 1.2484155 1.3280745 1.3280745 1.4470624 1.4470624 1.5126803 1.5126803 1.5769912 1.5769912 1.6884300 1.6884300 1.7209629 1.7209629 1.7978633 1.7978633 1.9217268 1.9217268 1.9878672 1.9878672 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19659 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251462 -5.7251462 -3.2460755 -3.2460755 -3.2395598 -3.2395598 -3.2141027 -3.2141027 -1.9866460 -1.9866460 -1.9842163 -1.9842163 -1.9821683 -1.9821683 -1.9818319 -1.9818319 -1.9782912 -1.9782912 -1.9781004 -1.9781004 -1.9770145 -1.9770145 -1.9763243 -1.9763243 -1.9745350 -1.9745350 -1.9731258 -1.9731258 -0.3217573 -0.3217573 -0.0929474 -0.0929474 0.2303862 0.2303862 0.3880394 0.3880394 0.4415372 0.4415372 0.4795593 0.4795593 0.5390333 0.5390333 0.5555423 0.5555423 0.6228246 0.6228246 0.7025090 0.7025090 0.8333313 0.8333313 0.8589934 0.8589934 0.8946069 0.8946069 1.2490111 1.2490111 1.3285247 1.3285247 1.4476414 1.4476414 1.5126879 1.5126879 1.5769371 1.5769371 1.6888094 1.6888094 1.7201887 1.7201887 1.7979728 1.7979728 1.9205856 1.9205856 1.9877475 1.9877475 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19604 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251467 -5.7251467 -3.2460686 -3.2460686 -3.2395606 -3.2395606 -3.2141033 -3.2141033 -1.9866504 -1.9866504 -1.9842143 -1.9842143 -1.9821743 -1.9821743 -1.9818304 -1.9818304 -1.9782895 -1.9782895 -1.9780982 -1.9780982 -1.9770149 -1.9770149 -1.9763261 -1.9763261 -1.9745353 -1.9745353 -1.9731259 -1.9731259 -0.3220069 -0.3220069 -0.0931279 -0.0931279 0.2301672 0.2301672 0.3879478 0.3879478 0.4415938 0.4415938 0.4799695 0.4799695 0.5390589 0.5390589 0.5556447 0.5556447 0.6228317 0.6228317 0.7028254 0.7028254 0.8332492 0.8332492 0.8595079 0.8595079 0.8946681 0.8946681 1.2496045 1.2496045 1.3289765 1.3289765 1.4482197 1.4482197 1.5126927 1.5126927 1.5768759 1.5768759 1.6891829 1.6891829 1.7194294 1.7194294 1.7980853 1.7980853 1.9194469 1.9194469 1.9876250 1.9876250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19548 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251473 -5.7251473 -3.2460617 -3.2460617 -3.2395613 -3.2395613 -3.2141039 -3.2141039 -1.9866548 -1.9866548 -1.9842122 -1.9842122 -1.9821802 -1.9821802 -1.9818288 -1.9818288 -1.9782878 -1.9782878 -1.9780961 -1.9780961 -1.9770154 -1.9770154 -1.9763278 -1.9763278 -1.9745356 -1.9745356 -1.9731260 -1.9731260 -0.3222558 -0.3222558 -0.0933081 -0.0933081 0.2299486 0.2299486 0.3878548 0.3878548 0.4416496 0.4416496 0.4803800 0.4803800 0.5390842 0.5390842 0.5557475 0.5557475 0.6228384 0.6228384 0.7031440 0.7031440 0.8331672 0.8331672 0.8600122 0.8600122 0.8947411 0.8947411 1.2501955 1.2501955 1.3294299 1.3294299 1.4487975 1.4487975 1.5126948 1.5126948 1.5768073 1.5768073 1.6895500 1.6895500 1.7186858 1.7186858 1.7982006 1.7982006 1.9183109 1.9183109 1.9874999 1.9874999 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19493 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251478 -5.7251478 -3.2460548 -3.2460548 -3.2395621 -3.2395621 -3.2141045 -3.2141045 -1.9866592 -1.9866592 -1.9842101 -1.9842101 -1.9821861 -1.9821861 -1.9818272 -1.9818272 -1.9782862 -1.9782862 -1.9780939 -1.9780939 -1.9770158 -1.9770158 -1.9763296 -1.9763296 -1.9745359 -1.9745359 -1.9731261 -1.9731261 -0.3225041 -0.3225041 -0.0934879 -0.0934879 0.2297303 0.2297303 0.3877605 0.3877605 0.4417045 0.4417045 0.4807906 0.4807906 0.5391091 0.5391091 0.5558508 0.5558508 0.6228448 0.6228448 0.7034647 0.7034647 0.8330854 0.8330854 0.8605059 0.8605059 0.8948264 0.8948264 1.2507842 1.2507842 1.3298850 1.3298850 1.4493745 1.4493745 1.5126943 1.5126943 1.5767311 1.5767311 1.6899102 1.6899102 1.7179585 1.7179585 1.7983188 1.7983188 1.9171776 1.9171776 1.9873720 1.9873720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19438 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251484 -5.7251484 -3.2460479 -3.2460479 -3.2395628 -3.2395628 -3.2141052 -3.2141052 -1.9866637 -1.9866637 -1.9842080 -1.9842080 -1.9821921 -1.9821921 -1.9818256 -1.9818256 -1.9782845 -1.9782845 -1.9780917 -1.9780917 -1.9770163 -1.9770163 -1.9763314 -1.9763314 -1.9745362 -1.9745362 -1.9731262 -1.9731262 -0.3227518 -0.3227518 -0.0936674 -0.0936674 0.2295125 0.2295125 0.3876649 0.3876649 0.4417587 0.4417587 0.4812012 0.4812012 0.5391336 0.5391336 0.5559546 0.5559546 0.6228508 0.6228508 0.7037875 0.7037875 0.8330038 0.8330038 0.8609884 0.8609884 0.8949245 0.8949245 1.2513704 1.2513704 1.3303420 1.3303420 1.4499508 1.4499508 1.5126913 1.5126913 1.5766471 1.5766471 1.6902629 1.6902629 1.7172483 1.7172483 1.7984396 1.7984396 1.9160472 1.9160472 1.9872414 1.9872414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19383 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251489 -5.7251489 -3.2460403 -3.2460403 -3.2395635 -3.2395635 -3.2141056 -3.2141056 -1.9866579 -1.9866579 -1.9841946 -1.9841946 -1.9821596 -1.9821596 -1.9818086 -1.9818086 -1.9782781 -1.9782781 -1.9780340 -1.9780340 -1.9770151 -1.9770151 -1.9763265 -1.9763265 -1.9745350 -1.9745350 -1.9731260 -1.9731260 -0.3229987 -0.3229987 -0.0938464 -0.0938464 0.2292952 0.2292952 0.3875706 0.3875706 0.4418133 0.4418133 0.4816164 0.4816164 0.5391591 0.5391591 0.5560590 0.5560590 0.6228569 0.6228569 0.7041190 0.7041190 0.8329227 0.8329227 0.8614598 0.8614598 0.8950361 0.8950361 1.2519547 1.2519547 1.3308038 1.3308038 1.4505313 1.4505313 1.5126910 1.5126910 1.5765583 1.5765583 1.6906111 1.6906111 1.7165637 1.7165637 1.7985659 1.7985659 1.9149202 1.9149202 1.9871104 1.9871104 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19328 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251494 -5.7251494 -3.2460334 -3.2460334 -3.2395643 -3.2395643 -3.2141062 -3.2141062 -1.9866624 -1.9866624 -1.9841925 -1.9841925 -1.9821655 -1.9821655 -1.9818070 -1.9818070 -1.9782765 -1.9782765 -1.9780320 -1.9780320 -1.9770155 -1.9770155 -1.9763282 -1.9763282 -1.9745353 -1.9745353 -1.9731261 -1.9731261 -0.3232451 -0.3232451 -0.0940252 -0.0940252 0.2290782 0.2290782 0.3874725 0.3874725 0.4418659 0.4418659 0.4820268 0.4820268 0.5391831 0.5391831 0.5561639 0.5561639 0.6228623 0.6228623 0.7044461 0.7044461 0.8328415 0.8328415 0.8619188 0.8619188 0.8951609 0.8951609 1.2525359 1.2525359 1.3312645 1.3312645 1.4511058 1.4511058 1.5126832 1.5126832 1.5764581 1.5764581 1.6909465 1.6909465 1.7158906 1.7158906 1.7986919 1.7986919 1.9137960 1.9137960 1.9869744 1.9869744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19273 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251499 -5.7251499 -3.2460266 -3.2460266 -3.2395650 -3.2395650 -3.2141068 -3.2141068 -1.9866668 -1.9866668 -1.9841905 -1.9841905 -1.9821715 -1.9821715 -1.9818055 -1.9818055 -1.9782748 -1.9782748 -1.9780300 -1.9780300 -1.9770160 -1.9770160 -1.9763300 -1.9763300 -1.9745356 -1.9745356 -1.9731262 -1.9731262 -0.3234908 -0.3234908 -0.0942035 -0.0942035 0.2288617 0.2288617 0.3873732 0.3873732 0.4419178 0.4419178 0.4824371 0.4824371 0.5392067 0.5392067 0.5562693 0.5562693 0.6228674 0.6228674 0.7047753 0.7047753 0.8327605 0.8327605 0.8623653 0.8623653 0.8952998 0.8952998 1.2531145 1.2531145 1.3317271 1.3317271 1.4516795 1.4516795 1.5126731 1.5126731 1.5763495 1.5763495 1.6912721 1.6912721 1.7152374 1.7152374 1.7988203 1.7988203 1.9126750 1.9126750 1.9868356 1.9868356 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19218 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251505 -5.7251505 -3.2460211 -3.2460211 -3.2395658 -3.2395658 -3.2141075 -3.2141075 -1.9867027 -1.9867027 -1.9841929 -1.9841929 -1.9821963 -1.9821963 -1.9818110 -1.9818110 -1.9782896 -1.9782896 -1.9780285 -1.9780285 -1.9770170 -1.9770170 -1.9763404 -1.9763404 -1.9745361 -1.9745361 -1.9731271 -1.9731271 -0.3237361 -0.3237361 -0.0943817 -0.0943817 0.2286454 0.2286454 0.3872703 0.3872703 0.4419682 0.4419682 0.4828465 0.4828465 0.5392277 0.5392277 0.5563679 0.5563679 0.6228704 0.6228704 0.7051045 0.7051045 0.8326793 0.8326793 0.8627987 0.8627987 0.8954519 0.8954519 1.2536901 1.2536901 1.3321915 1.3321915 1.4522479 1.4522479 1.5126602 1.5126602 1.5762322 1.5762322 1.6915831 1.6915831 1.7146038 1.7146038 1.7989478 1.7989478 1.9115565 1.9115565 1.9866925 1.9866925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19163 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251510 -5.7251510 -3.2460142 -3.2460142 -3.2395666 -3.2395666 -3.2141081 -3.2141081 -1.9867072 -1.9867072 -1.9841909 -1.9841909 -1.9822023 -1.9822023 -1.9818095 -1.9818095 -1.9782880 -1.9782880 -1.9780264 -1.9780264 -1.9770174 -1.9770174 -1.9763421 -1.9763421 -1.9745364 -1.9745364 -1.9731272 -1.9731272 -0.3239805 -0.3239805 -0.0945593 -0.0945593 0.2284297 0.2284297 0.3871686 0.3871686 0.4420187 0.4420187 0.4832562 0.4832562 0.5392507 0.5392507 0.5564743 0.5564743 0.6228748 0.6228748 0.7054380 0.7054380 0.8325987 0.8325987 0.8632192 0.8632192 0.8956200 0.8956200 1.2542634 1.2542634 1.3326582 1.3326582 1.4528193 1.4528193 1.5126458 1.5126458 1.5761062 1.5761062 1.6918862 1.6918862 1.7139938 1.7139938 1.7990808 1.7990808 1.9104425 1.9104425 1.9865483 1.9865483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19108 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251516 -5.7251516 -3.2460074 -3.2460074 -3.2395673 -3.2395673 -3.2141087 -3.2141087 -1.9867116 -1.9867116 -1.9841889 -1.9841889 -1.9822082 -1.9822082 -1.9818080 -1.9818080 -1.9782864 -1.9782864 -1.9780244 -1.9780244 -1.9770179 -1.9770179 -1.9763439 -1.9763439 -1.9745367 -1.9745367 -1.9731272 -1.9731272 -0.3242243 -0.3242243 -0.0947365 -0.0947365 0.2282144 0.2282144 0.3870659 0.3870659 0.4420685 0.4420685 0.4836654 0.4836654 0.5392735 0.5392735 0.5565812 0.5565812 0.6228789 0.6228789 0.7057736 0.7057736 0.8325183 0.8325183 0.8636261 0.8636261 0.8958034 0.8958034 1.2548338 1.2548338 1.3331271 1.3331271 1.4533896 1.4533896 1.5126293 1.5126293 1.5759713 1.5759713 1.6921764 1.6921764 1.7134072 1.7134072 1.7992159 1.7992159 1.9093322 1.9093322 1.9864012 1.9864012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19053 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251521 -5.7251521 -3.2460005 -3.2460005 -3.2395680 -3.2395680 -3.2141093 -3.2141093 -1.9867160 -1.9867160 -1.9841869 -1.9841869 -1.9822142 -1.9822142 -1.9818065 -1.9818065 -1.9782848 -1.9782848 -1.9780224 -1.9780224 -1.9770183 -1.9770183 -1.9763456 -1.9763456 -1.9745370 -1.9745370 -1.9731273 -1.9731273 -0.3244675 -0.3244675 -0.0949134 -0.0949134 0.2279995 0.2279995 0.3869621 0.3869621 0.4421177 0.4421177 0.4840742 0.4840742 0.5392960 0.5392960 0.5566886 0.5566886 0.6228826 0.6228826 0.7061114 0.7061114 0.8324382 0.8324382 0.8640191 0.8640191 0.8960022 0.8960022 1.2554015 1.2554015 1.3335981 1.3335981 1.4539587 1.4539587 1.5126109 1.5126109 1.5758272 1.5758272 1.6924525 1.6924525 1.7128454 1.7128454 1.7993532 1.7993532 1.9082258 1.9082258 1.9862514 1.9862514 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18998 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251526 -5.7251526 -3.2459937 -3.2459937 -3.2395688 -3.2395688 -3.2141100 -3.2141100 -1.9867205 -1.9867205 -1.9841849 -1.9841849 -1.9822201 -1.9822201 -1.9818050 -1.9818050 -1.9782832 -1.9782832 -1.9780203 -1.9780203 -1.9770188 -1.9770188 -1.9763474 -1.9763474 -1.9745373 -1.9745373 -1.9731274 -1.9731274 -0.3247100 -0.3247100 -0.0950899 -0.0950899 0.2277851 0.2277851 0.3868573 0.3868573 0.4421662 0.4421662 0.4844824 0.4844824 0.5393182 0.5393182 0.5567966 0.5567966 0.6228860 0.6228860 0.7064513 0.7064513 0.8323583 0.8323583 0.8643978 0.8643978 0.8962169 0.8962169 1.2559663 1.2559663 1.3340714 1.3340714 1.4545264 1.4545264 1.5125907 1.5125907 1.5756738 1.5756738 1.6927131 1.6927131 1.7123099 1.7123099 1.7994923 1.7994923 1.9071233 1.9071233 1.9860988 1.9860988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18943 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251532 -5.7251532 -3.2459869 -3.2459869 -3.2395695 -3.2395695 -3.2141106 -3.2141106 -1.9867249 -1.9867249 -1.9841829 -1.9841829 -1.9822261 -1.9822261 -1.9818035 -1.9818035 -1.9782816 -1.9782816 -1.9780183 -1.9780183 -1.9770192 -1.9770192 -1.9763491 -1.9763491 -1.9745376 -1.9745376 -1.9731275 -1.9731275 -0.3249519 -0.3249519 -0.0952660 -0.0952660 0.2275711 0.2275711 0.3867514 0.3867514 0.4422141 0.4422141 0.4848900 0.4848900 0.5393402 0.5393402 0.5569050 0.5569050 0.6228891 0.6228891 0.7067934 0.7067934 0.8322786 0.8322786 0.8647621 0.8647621 0.8964476 0.8964476 1.2565281 1.2565281 1.3345471 1.3345471 1.4550926 1.4550926 1.5125686 1.5125686 1.5755110 1.5755110 1.6929568 1.6929568 1.7118022 1.7118022 1.7996334 1.7996334 1.9060249 1.9060249 1.9859435 1.9859435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18888 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251537 -5.7251537 -3.2459801 -3.2459801 -3.2395703 -3.2395703 -3.2141112 -3.2141112 -1.9867293 -1.9867293 -1.9841809 -1.9841809 -1.9822320 -1.9822320 -1.9818020 -1.9818020 -1.9782800 -1.9782800 -1.9780163 -1.9780163 -1.9770197 -1.9770197 -1.9763508 -1.9763508 -1.9745379 -1.9745379 -1.9731276 -1.9731276 -0.3251931 -0.3251931 -0.0954418 -0.0954418 0.2273575 0.2273575 0.3866446 0.3866446 0.4422614 0.4422614 0.4852969 0.4852969 0.5393620 0.5393620 0.5570140 0.5570140 0.6228919 0.6228919 0.7071376 0.7071376 0.8321991 0.8321991 0.8651116 0.8651116 0.8966946 0.8966946 1.2570869 1.2570869 1.3350251 1.3350251 1.4556574 1.4556574 1.5125449 1.5125449 1.5753387 1.5753387 1.6931819 1.6931819 1.7113241 1.7113241 1.7997762 1.7997762 1.9049308 1.9049308 1.9857854 1.9857854 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18833 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251542 -5.7251542 -3.2459733 -3.2459733 -3.2395710 -3.2395710 -3.2141118 -3.2141118 -1.9867337 -1.9867337 -1.9841789 -1.9841789 -1.9822380 -1.9822380 -1.9818005 -1.9818005 -1.9782784 -1.9782784 -1.9780143 -1.9780143 -1.9770201 -1.9770201 -1.9763525 -1.9763525 -1.9745381 -1.9745381 -1.9731277 -1.9731277 -0.3254337 -0.3254337 -0.0956172 -0.0956172 0.2271444 0.2271444 0.3865369 0.3865369 0.4423081 0.4423081 0.4857031 0.4857031 0.5393836 0.5393836 0.5571234 0.5571234 0.6228943 0.6228943 0.7074841 0.7074841 0.8321199 0.8321199 0.8654462 0.8654462 0.8969581 0.8969581 1.2576427 1.2576427 1.3355055 1.3355055 1.4562205 1.4562205 1.5125196 1.5125196 1.5751565 1.5751565 1.6933869 1.6933869 1.7108772 1.7108772 1.7999206 1.7999206 1.9038412 1.9038412 1.9856245 1.9856245 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18778 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251548 -5.7251548 -3.2459665 -3.2459665 -3.2395717 -3.2395717 -3.2141124 -3.2141124 -1.9867382 -1.9867382 -1.9841769 -1.9841769 -1.9822439 -1.9822439 -1.9817990 -1.9817990 -1.9782768 -1.9782768 -1.9780122 -1.9780122 -1.9770206 -1.9770206 -1.9763543 -1.9763543 -1.9745384 -1.9745384 -1.9731278 -1.9731278 -0.3256737 -0.3256737 -0.0957922 -0.0957922 0.2269317 0.2269317 0.3864282 0.3864282 0.4423543 0.4423543 0.4861085 0.4861085 0.5394050 0.5394050 0.5572334 0.5572334 0.6228965 0.6228965 0.7078326 0.7078326 0.8320410 0.8320410 0.8657658 0.8657658 0.8972382 0.8972382 1.2581953 1.2581953 1.3359884 1.3359884 1.4567820 1.4567820 1.5124929 1.5124929 1.5749645 1.5749645 1.6935702 1.6935702 1.7104634 1.7104634 1.8000666 1.8000666 1.9027561 1.9027561 1.9854608 1.9854608 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18722 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251553 -5.7251553 -3.2459597 -3.2459597 -3.2395725 -3.2395725 -3.2141130 -3.2141130 -1.9867426 -1.9867426 -1.9841749 -1.9841749 -1.9822498 -1.9822498 -1.9817975 -1.9817975 -1.9782752 -1.9782752 -1.9780102 -1.9780102 -1.9770210 -1.9770210 -1.9763560 -1.9763560 -1.9745387 -1.9745387 -1.9731279 -1.9731279 -0.3259129 -0.3259129 -0.0959668 -0.0959668 0.2267194 0.2267194 0.3863186 0.3863186 0.4423998 0.4423998 0.4865131 0.4865131 0.5394262 0.5394262 0.5573439 0.5573439 0.6228982 0.6228982 0.7081834 0.7081834 0.8319623 0.8319623 0.8660702 0.8660702 0.8975349 0.8975349 1.2587448 1.2587448 1.3364739 1.3364739 1.4573416 1.4573416 1.5124647 1.5124647 1.5747625 1.5747625 1.6937299 1.6937299 1.7100843 1.7100843 1.8002141 1.8002141 1.9016758 1.9016758 1.9852944 1.9852944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18667 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251558 -5.7251558 -3.2459530 -3.2459530 -3.2395732 -3.2395732 -3.2141136 -3.2141136 -1.9867470 -1.9867470 -1.9841729 -1.9841729 -1.9822557 -1.9822557 -1.9817960 -1.9817960 -1.9782737 -1.9782737 -1.9780082 -1.9780082 -1.9770215 -1.9770215 -1.9763577 -1.9763577 -1.9745390 -1.9745390 -1.9731279 -1.9731279 -0.3261516 -0.3261516 -0.0961410 -0.0961410 0.2265076 0.2265076 0.3862081 0.3862081 0.4424449 0.4424449 0.4869167 0.4869167 0.5394472 0.5394472 0.5574549 0.5574549 0.6228997 0.6228997 0.7085363 0.7085363 0.8318839 0.8318839 0.8663594 0.8663594 0.8978484 0.8978484 1.2592911 1.2592911 1.3369620 1.3369620 1.4578994 1.4578994 1.5124353 1.5124353 1.5745505 1.5745505 1.6938646 1.6938646 1.7097416 1.7097416 1.8003628 1.8003628 1.9006005 1.9006005 1.9851252 1.9851252 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18612 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251563 -5.7251563 -3.2459462 -3.2459462 -3.2395739 -3.2395739 -3.2141142 -3.2141142 -1.9867514 -1.9867514 -1.9841709 -1.9841709 -1.9822616 -1.9822616 -1.9817945 -1.9817945 -1.9782721 -1.9782721 -1.9780062 -1.9780062 -1.9770219 -1.9770219 -1.9763594 -1.9763594 -1.9745393 -1.9745393 -1.9731280 -1.9731280 -0.3263896 -0.3263896 -0.0963148 -0.0963148 0.2262962 0.2262962 0.3860968 0.3860968 0.4424894 0.4424894 0.4873193 0.4873193 0.5394680 0.5394680 0.5575665 0.5575665 0.6229008 0.6229008 0.7088914 0.7088914 0.8318057 0.8318057 0.8666335 0.8666335 0.8981786 0.8981786 1.2598341 1.2598341 1.3374528 1.3374528 1.4584551 1.4584551 1.5124046 1.5124046 1.5743282 1.5743282 1.6939729 1.6939729 1.7094369 1.7094369 1.8005128 1.8005128 1.8995302 1.8995302 1.9849532 1.9849532 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18557 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251569 -5.7251569 -3.2459395 -3.2459395 -3.2395747 -3.2395747 -3.2141148 -3.2141148 -1.9867557 -1.9867557 -1.9841689 -1.9841689 -1.9822675 -1.9822675 -1.9817929 -1.9817929 -1.9782705 -1.9782705 -1.9780042 -1.9780042 -1.9770224 -1.9770224 -1.9763611 -1.9763611 -1.9745395 -1.9745395 -1.9731281 -1.9731281 -0.3266269 -0.3266269 -0.0964883 -0.0964883 0.2260853 0.2260853 0.3859847 0.3859847 0.4425334 0.4425334 0.4877209 0.4877209 0.5394887 0.5394887 0.5576786 0.5576786 0.6229016 0.6229016 0.7092486 0.7092486 0.8317278 0.8317278 0.8668924 0.8668924 0.8985254 0.8985254 1.2603737 1.2603737 1.3379463 1.3379463 1.4590086 1.4590086 1.5123729 1.5123729 1.5740956 1.5740956 1.6940534 1.6940534 1.7091713 1.7091713 1.8006639 1.8006639 1.8984652 1.8984652 1.9847784 1.9847784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18502 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251574 -5.7251574 -3.2459327 -3.2459327 -3.2395754 -3.2395754 -3.2141154 -3.2141154 -1.9867601 -1.9867601 -1.9841669 -1.9841669 -1.9822734 -1.9822734 -1.9817914 -1.9817914 -1.9782689 -1.9782689 -1.9780022 -1.9780022 -1.9770228 -1.9770228 -1.9763628 -1.9763628 -1.9745398 -1.9745398 -1.9731282 -1.9731282 -0.3268636 -0.3268636 -0.0966613 -0.0966613 0.2258749 0.2258749 0.3858718 0.3858718 0.4425769 0.4425769 0.4881215 0.4881215 0.5395092 0.5395092 0.5577912 0.5577912 0.6229021 0.6229021 0.7096081 0.7096081 0.8316502 0.8316502 0.8671363 0.8671363 0.8988887 0.8988887 1.2609100 1.2609100 1.3384425 1.3384425 1.4595599 1.4595599 1.5123402 1.5123402 1.5738526 1.5738526 1.6941053 1.6941053 1.7089459 1.7089459 1.8008159 1.8008159 1.8974056 1.8974056 1.9846009 1.9846009 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18447 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251579 -5.7251579 -3.2459260 -3.2459260 -3.2395761 -3.2395761 -3.2141160 -3.2141160 -1.9867645 -1.9867645 -1.9841649 -1.9841649 -1.9822793 -1.9822793 -1.9817899 -1.9817899 -1.9782673 -1.9782673 -1.9780002 -1.9780002 -1.9770233 -1.9770233 -1.9763645 -1.9763645 -1.9745401 -1.9745401 -1.9731283 -1.9731283 -0.3270996 -0.3270996 -0.0968340 -0.0968340 0.2256648 0.2256648 0.3857581 0.3857581 0.4426200 0.4426200 0.4885209 0.4885209 0.5395295 0.5395295 0.5579043 0.5579043 0.6229023 0.6229023 0.7099697 0.7099697 0.8315728 0.8315728 0.8673654 0.8673654 0.8992684 0.8992684 1.2614429 1.2614429 1.3389416 1.3389416 1.4601088 1.4601088 1.5123067 1.5123067 1.5735992 1.5735992 1.6941281 1.6941281 1.7087612 1.7087612 1.8009688 1.8009688 1.8963517 1.8963517 1.9844207 1.9844207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18392 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251584 -5.7251584 -3.2459193 -3.2459193 -3.2395768 -3.2395768 -3.2141166 -3.2141166 -1.9867689 -1.9867689 -1.9841630 -1.9841630 -1.9822851 -1.9822851 -1.9817884 -1.9817884 -1.9782658 -1.9782658 -1.9779982 -1.9779982 -1.9770237 -1.9770237 -1.9763661 -1.9763661 -1.9745404 -1.9745404 -1.9731284 -1.9731284 -0.3273350 -0.3273350 -0.0970063 -0.0970063 0.2254553 0.2254553 0.3856437 0.3856437 0.4426625 0.4426625 0.4889190 0.4889190 0.5395497 0.5395497 0.5580180 0.5580180 0.6229021 0.6229021 0.7103334 0.7103334 0.8314958 0.8314958 0.8675798 0.8675798 0.8996643 0.8996643 1.2619722 1.2619722 1.3394436 1.3394436 1.4606552 1.4606552 1.5122724 1.5122724 1.5733352 1.5733352 1.6941217 1.6941217 1.7086173 1.7086173 1.8011224 1.8011224 1.8953035 1.8953035 1.9842376 1.9842376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18337 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251590 -5.7251590 -3.2459126 -3.2459126 -3.2395776 -3.2395776 -3.2141172 -3.2141172 -1.9867732 -1.9867732 -1.9841610 -1.9841610 -1.9822910 -1.9822910 -1.9817869 -1.9817869 -1.9782642 -1.9782642 -1.9779961 -1.9779961 -1.9770242 -1.9770242 -1.9763678 -1.9763678 -1.9745407 -1.9745407 -1.9731284 -1.9731284 -0.3275697 -0.3275697 -0.0971782 -0.0971782 0.2252462 0.2252462 0.3855286 0.3855286 0.4427046 0.4427046 0.4893160 0.4893160 0.5395698 0.5395698 0.5581321 0.5581321 0.6229016 0.6229016 0.7106994 0.7106994 0.8314190 0.8314190 0.8677797 0.8677797 0.9000761 0.9000761 1.2624981 1.2624981 1.3399484 1.3399484 1.4611990 1.4611990 1.5122375 1.5122375 1.5730607 1.5730607 1.6940866 1.6940866 1.7085138 1.7085138 1.8012766 1.8012766 1.8942614 1.8942614 1.9840518 1.9840518 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18282 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251595 -5.7251595 -3.2459059 -3.2459059 -3.2395783 -3.2395783 -3.2141178 -3.2141178 -1.9867776 -1.9867776 -1.9841590 -1.9841590 -1.9822969 -1.9822969 -1.9817854 -1.9817854 -1.9782626 -1.9782626 -1.9779941 -1.9779941 -1.9770246 -1.9770246 -1.9763695 -1.9763695 -1.9745409 -1.9745409 -1.9731285 -1.9731285 -0.3278038 -0.3278038 -0.0973497 -0.0973497 0.2250375 0.2250375 0.3854127 0.3854127 0.4427463 0.4427463 0.4897116 0.4897116 0.5395898 0.5395898 0.5582469 0.5582469 0.6229007 0.6229007 0.7110675 0.7110675 0.8313426 0.8313426 0.8679655 0.8679655 0.9005036 0.9005036 1.2630203 1.2630203 1.3404563 1.3404563 1.4617399 1.4617399 1.5122020 1.5122020 1.5727755 1.5727755 1.6940236 1.6940236 1.7084496 1.7084496 1.8014313 1.8014313 1.8932255 1.8932255 1.9838633 1.9838633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18227 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251600 -5.7251600 -3.2458992 -3.2458992 -3.2395790 -3.2395790 -3.2141184 -3.2141184 -1.9867820 -1.9867820 -1.9841570 -1.9841570 -1.9823027 -1.9823027 -1.9817839 -1.9817839 -1.9782610 -1.9782610 -1.9779921 -1.9779921 -1.9770251 -1.9770251 -1.9763712 -1.9763712 -1.9745412 -1.9745412 -1.9731286 -1.9731286 -0.3280372 -0.3280372 -0.0975208 -0.0975208 0.2248294 0.2248294 0.3852962 0.3852962 0.4427875 0.4427875 0.4901059 0.4901059 0.5396097 0.5396097 0.5583621 0.5583621 0.6228996 0.6228996 0.7114378 0.7114378 0.8312664 0.8312664 0.8681374 0.8681374 0.9009463 0.9009463 1.2635390 1.2635390 1.3409672 1.3409672 1.4622779 1.4622779 1.5121662 1.5121662 1.5724798 1.5724798 1.6939342 1.6939342 1.7084236 1.7084236 1.8015862 1.8015862 1.8921960 1.8921960 1.9836720 1.9836720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18172 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251605 -5.7251605 -3.2458925 -3.2458925 -3.2395798 -3.2395798 -3.2141190 -3.2141190 -1.9867863 -1.9867863 -1.9841551 -1.9841551 -1.9823086 -1.9823086 -1.9817824 -1.9817824 -1.9782595 -1.9782595 -1.9779901 -1.9779901 -1.9770255 -1.9770255 -1.9763728 -1.9763728 -1.9745415 -1.9745415 -1.9731287 -1.9731287 -0.3282700 -0.3282700 -0.0976915 -0.0976915 0.2246217 0.2246217 0.3851790 0.3851790 0.4428283 0.4428283 0.4904988 0.4904988 0.5396295 0.5396295 0.5584779 0.5584779 0.6228981 0.6228981 0.7118102 0.7118102 0.8311905 0.8311905 0.8682958 0.8682958 0.9014041 0.9014041 1.2640539 1.2640539 1.3414812 1.3414812 1.4628128 1.4628128 1.5121301 1.5121301 1.5721733 1.5721733 1.6938201 1.6938201 1.7084338 1.7084338 1.8017414 1.8017414 1.8911732 1.8911732 1.9834780 1.9834780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18117 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251611 -5.7251611 -3.2458859 -3.2458859 -3.2395805 -3.2395805 -3.2141196 -3.2141196 -1.9867906 -1.9867906 -1.9841531 -1.9841531 -1.9823144 -1.9823144 -1.9817809 -1.9817809 -1.9782579 -1.9782579 -1.9779881 -1.9779881 -1.9770260 -1.9770260 -1.9763745 -1.9763745 -1.9745417 -1.9745417 -1.9731287 -1.9731287 -0.3285021 -0.3285021 -0.0978618 -0.0978618 0.2244144 0.2244144 0.3850612 0.3850612 0.4428686 0.4428686 0.4908902 0.4908902 0.5396492 0.5396492 0.5585943 0.5585943 0.6228963 0.6228963 0.7121849 0.7121849 0.8311150 0.8311150 0.8684410 0.8684410 0.9018765 0.9018765 1.2645651 1.2645651 1.3419983 1.3419983 1.4633445 1.4633445 1.5120940 1.5120940 1.5718563 1.5718563 1.6936834 1.6936834 1.7084782 1.7084782 1.8018966 1.8018966 1.8901571 1.8901571 1.9832812 1.9832812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18062 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251616 -5.7251616 -3.2458792 -3.2458792 -3.2395812 -3.2395812 -3.2141202 -3.2141202 -1.9867950 -1.9867950 -1.9841511 -1.9841511 -1.9823202 -1.9823202 -1.9817793 -1.9817793 -1.9782563 -1.9782563 -1.9779862 -1.9779862 -1.9770264 -1.9770264 -1.9763761 -1.9763761 -1.9745420 -1.9745420 -1.9731288 -1.9731288 -0.3287336 -0.3287336 -0.0980318 -0.0980318 0.2242076 0.2242076 0.3849428 0.3849428 0.4429086 0.4429086 0.4912802 0.4912802 0.5396688 0.5396688 0.5587112 0.5587112 0.6228941 0.6228941 0.7125617 0.7125617 0.8310398 0.8310398 0.8685734 0.8685734 0.9023631 0.9023631 1.2650726 1.2650726 1.3425186 1.3425186 1.4638727 1.4638727 1.5120578 1.5120578 1.5715285 1.5715285 1.6935264 1.6935264 1.7085544 1.7085544 1.8020516 1.8020516 1.8891482 1.8891482 1.9830817 1.9830817 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18007 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251621 -5.7251621 -3.2458726 -3.2458726 -3.2395819 -3.2395819 -3.2141208 -3.2141208 -1.9867993 -1.9867993 -1.9841492 -1.9841492 -1.9823260 -1.9823260 -1.9817778 -1.9817778 -1.9782548 -1.9782548 -1.9779842 -1.9779842 -1.9770269 -1.9770269 -1.9763778 -1.9763778 -1.9745423 -1.9745423 -1.9731289 -1.9731289 -0.3289644 -0.3289644 -0.0982013 -0.0982013 0.2240013 0.2240013 0.3848238 0.3848238 0.4429481 0.4429481 0.4916686 0.4916686 0.5396883 0.5396883 0.5588286 0.5588286 0.6228917 0.6228917 0.7129406 0.7129406 0.8309649 0.8309649 0.8686934 0.8686934 0.9028636 0.9028636 1.2655763 1.2655763 1.3430421 1.3430421 1.4643973 1.4643973 1.5120218 1.5120218 1.5711902 1.5711902 1.6933514 1.6933514 1.7086600 1.7086600 1.8022064 1.8022064 1.8881465 1.8881465 1.9828794 1.9828794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17952 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251626 -5.7251626 -3.2458659 -3.2458659 -3.2395826 -3.2395826 -3.2141214 -3.2141214 -1.9868036 -1.9868036 -1.9841472 -1.9841472 -1.9823318 -1.9823318 -1.9817763 -1.9817763 -1.9782532 -1.9782532 -1.9779822 -1.9779822 -1.9770274 -1.9770274 -1.9763794 -1.9763794 -1.9745426 -1.9745426 -1.9731290 -1.9731290 -0.3291945 -0.3291945 -0.0983704 -0.0983704 0.2237955 0.2237955 0.3847042 0.3847042 0.4429873 0.4429873 0.4920554 0.4920554 0.5397078 0.5397078 0.5589466 0.5589466 0.6228889 0.6228889 0.7133217 0.7133217 0.8308903 0.8308903 0.8688015 0.8688015 0.9033775 0.9033775 1.2660761 1.2660761 1.3435689 1.3435689 1.4649181 1.4649181 1.5119861 1.5119861 1.5708412 1.5708412 1.6931609 1.6931609 1.7087925 1.7087925 1.8023607 1.8023607 1.8871523 1.8871523 1.9826745 1.9826745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17896 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251631 -5.7251631 -3.2458593 -3.2458593 -3.2395834 -3.2395834 -3.2141220 -3.2141220 -1.9868079 -1.9868079 -1.9841452 -1.9841452 -1.9823376 -1.9823376 -1.9817748 -1.9817748 -1.9782516 -1.9782516 -1.9779802 -1.9779802 -1.9770278 -1.9770278 -1.9763811 -1.9763811 -1.9745428 -1.9745428 -1.9731291 -1.9731291 -0.3294240 -0.3294240 -0.0985391 -0.0985391 0.2235901 0.2235901 0.3845840 0.3845840 0.4430261 0.4430261 0.4924406 0.4924406 0.5397273 0.5397273 0.5590652 0.5590652 0.6228858 0.6228858 0.7137050 0.7137050 0.8308160 0.8308160 0.8688980 0.8688980 0.9039043 0.9039043 1.2665720 1.2665720 1.3440990 1.3440990 1.4654348 1.4654348 1.5119508 1.5119508 1.5704818 1.5704818 1.6929574 1.6929574 1.7089494 1.7089494 1.8025144 1.8025144 1.8861659 1.8861659 1.9824668 1.9824668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.603 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17841 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251637 -5.7251637 -3.2458527 -3.2458527 -3.2395841 -3.2395841 -3.2141226 -3.2141226 -1.9868122 -1.9868122 -1.9841433 -1.9841433 -1.9823434 -1.9823434 -1.9817733 -1.9817733 -1.9782501 -1.9782501 -1.9779782 -1.9779782 -1.9770283 -1.9770283 -1.9763827 -1.9763827 -1.9745431 -1.9745431 -1.9731291 -1.9731291 -0.3296528 -0.3296528 -0.0987074 -0.0987074 0.2233852 0.2233852 0.3844634 0.3844634 0.4430646 0.4430646 0.4928241 0.4928241 0.5397466 0.5397466 0.5591843 0.5591843 0.6228823 0.6228823 0.7140905 0.7140905 0.8307421 0.8307421 0.8689834 0.8689834 0.9044437 0.9044437 1.2670640 1.2670640 1.3446324 1.3446324 1.4659474 1.4659474 1.5119162 1.5119162 1.5701118 1.5701118 1.6927429 1.6927429 1.7091283 1.7091283 1.8026674 1.8026674 1.8851875 1.8851875 1.9822564 1.9822564 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17786 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251644 -5.7251644 -3.2458461 -3.2458461 -3.2395859 -3.2395859 -3.2141252 -3.2141252 -1.9868170 -1.9868170 -1.9841414 -1.9841414 -1.9823630 -1.9823630 -1.9817726 -1.9817726 -1.9782501 -1.9782501 -1.9779774 -1.9779774 -1.9770448 -1.9770448 -1.9764178 -1.9764178 -1.9745703 -1.9745703 -1.9731354 -1.9731354 -0.3298810 -0.3298810 -0.0988757 -0.0988757 0.2231804 0.2231804 0.3843378 0.3843378 0.4431008 0.4431008 0.4932056 0.4932056 0.5397637 0.5397637 0.5593019 0.5593019 0.6228727 0.6228727 0.7144774 0.7144774 0.8306667 0.8306667 0.8690546 0.8690546 0.9049944 0.9049944 1.2675517 1.2675517 1.3451678 1.3451678 1.4664555 1.4664555 1.5118824 1.5118824 1.5697313 1.5697313 1.6925172 1.6925172 1.7093259 1.7093259 1.8028086 1.8028086 1.8842171 1.8842171 1.9820411 1.9820411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17731 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251649 -5.7251649 -3.2458395 -3.2458395 -3.2395866 -3.2395866 -3.2141258 -3.2141258 -1.9868213 -1.9868213 -1.9841394 -1.9841394 -1.9823688 -1.9823688 -1.9817711 -1.9817711 -1.9782486 -1.9782486 -1.9779754 -1.9779754 -1.9770452 -1.9770452 -1.9764195 -1.9764195 -1.9745706 -1.9745706 -1.9731355 -1.9731355 -0.3301086 -0.3301086 -0.0990432 -0.0990432 0.2229764 0.2229764 0.3842161 0.3842161 0.4431386 0.4431386 0.4935856 0.4935856 0.5397831 0.5397831 0.5594221 0.5594221 0.6228686 0.6228686 0.7148672 0.7148672 0.8305935 0.8305935 0.8691190 0.8691190 0.9055576 0.9055576 1.2680357 1.2680357 1.3457080 1.3457080 1.4669591 1.4669591 1.5118496 1.5118496 1.5693406 1.5693406 1.6922873 1.6922873 1.7095424 1.7095424 1.8029595 1.8029595 1.8832554 1.8832554 1.9818253 1.9818253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17676 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251654 -5.7251654 -3.2458329 -3.2458329 -3.2395873 -3.2395873 -3.2141263 -3.2141263 -1.9868256 -1.9868256 -1.9841375 -1.9841375 -1.9823745 -1.9823745 -1.9817696 -1.9817696 -1.9782470 -1.9782470 -1.9779734 -1.9779734 -1.9770457 -1.9770457 -1.9764211 -1.9764211 -1.9745709 -1.9745709 -1.9731356 -1.9731356 -0.3303354 -0.3303354 -0.0992103 -0.0992103 0.2227730 0.2227730 0.3840940 0.3840940 0.4431760 0.4431760 0.4939639 0.4939639 0.5398024 0.5398024 0.5595429 0.5595429 0.6228642 0.6228642 0.7152591 0.7152591 0.8305207 0.8305207 0.8691736 0.8691736 0.9061320 0.9061320 1.2685157 1.2685157 1.3462517 1.3462517 1.4674578 1.4674578 1.5118179 1.5118179 1.5689396 1.5689396 1.6920525 1.6920525 1.7097746 1.7097746 1.8031092 1.8031092 1.8823025 1.8823025 1.9816069 1.9816069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17621 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251659 -5.7251659 -3.2458264 -3.2458264 -3.2395880 -3.2395880 -3.2141269 -3.2141269 -1.9868298 -1.9868298 -1.9841355 -1.9841355 -1.9823803 -1.9823803 -1.9817681 -1.9817681 -1.9782455 -1.9782455 -1.9779715 -1.9779715 -1.9770461 -1.9770461 -1.9764228 -1.9764228 -1.9745711 -1.9745711 -1.9731357 -1.9731357 -0.3305616 -0.3305616 -0.0993769 -0.0993769 0.2225700 0.2225700 0.3839713 0.3839713 0.4432130 0.4432130 0.4943402 0.4943402 0.5398217 0.5398217 0.5596643 0.5596643 0.6228594 0.6228594 0.7156531 0.7156531 0.8304482 0.8304482 0.8692187 0.8692187 0.9067171 0.9067171 1.2689916 1.2689916 1.3467989 1.3467989 1.4679514 1.4679514 1.5117875 1.5117875 1.5685285 1.5685285 1.6918144 1.6918144 1.7100208 1.7100208 1.8032574 1.8032574 1.8813587 1.8813587 1.9813858 1.9813858 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17566 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251664 -5.7251664 -3.2458198 -3.2458198 -3.2395887 -3.2395887 -3.2141275 -3.2141275 -1.9868341 -1.9868341 -1.9841336 -1.9841336 -1.9823860 -1.9823860 -1.9817666 -1.9817666 -1.9782439 -1.9782439 -1.9779695 -1.9779695 -1.9770465 -1.9770465 -1.9764244 -1.9764244 -1.9745714 -1.9745714 -1.9731357 -1.9731357 -0.3307871 -0.3307871 -0.0995432 -0.0995432 0.2223675 0.2223675 0.3838483 0.3838483 0.4432497 0.4432497 0.4947147 0.4947147 0.5398409 0.5398409 0.5597863 0.5597863 0.6228543 0.6228543 0.7160493 0.7160493 0.8303761 0.8303761 0.8692549 0.8692549 0.9073127 0.9073127 1.2694634 1.2694634 1.3473496 1.3473496 1.4684397 1.4684397 1.5117587 1.5117587 1.5681073 1.5681073 1.6915745 1.6915745 1.7102795 1.7102795 1.8034039 1.8034039 1.8804242 1.8804242 1.9811619 1.9811619 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17511 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251669 -5.7251669 -3.2458133 -3.2458133 -3.2395894 -3.2395894 -3.2141281 -3.2141281 -1.9868384 -1.9868384 -1.9841317 -1.9841317 -1.9823917 -1.9823917 -1.9817651 -1.9817651 -1.9782424 -1.9782424 -1.9779675 -1.9779675 -1.9770469 -1.9770469 -1.9764260 -1.9764260 -1.9745716 -1.9745716 -1.9731358 -1.9731358 -0.3310120 -0.3310120 -0.0997091 -0.0997091 0.2221656 0.2221656 0.3837248 0.3837248 0.4432862 0.4432862 0.4950873 0.4950873 0.5398602 0.5398602 0.5599088 0.5599088 0.6228489 0.6228489 0.7164477 0.7164477 0.8303043 0.8303043 0.8692825 0.8692825 0.9079182 0.9079182 1.2699311 1.2699311 1.3479039 1.3479039 1.4689223 1.4689223 1.5117316 1.5117316 1.5676763 1.5676763 1.6913339 1.6913339 1.7105490 1.7105490 1.8035486 1.8035486 1.8794993 1.8794993 1.9809354 1.9809354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17456 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251674 -5.7251674 -3.2458067 -3.2458067 -3.2395901 -3.2395901 -3.2141287 -3.2141287 -1.9868426 -1.9868426 -1.9841297 -1.9841297 -1.9823975 -1.9823975 -1.9817636 -1.9817636 -1.9782408 -1.9782408 -1.9779656 -1.9779656 -1.9770473 -1.9770473 -1.9764277 -1.9764277 -1.9745719 -1.9745719 -1.9731359 -1.9731359 -0.3312362 -0.3312362 -0.0998745 -0.0998745 0.2219641 0.2219641 0.3836009 0.3836009 0.4433223 0.4433223 0.4954579 0.4954579 0.5398795 0.5398795 0.5600319 0.5600319 0.6228432 0.6228432 0.7168481 0.7168481 0.8302330 0.8302330 0.8693019 0.8693019 0.9085332 0.9085332 1.2703946 1.2703946 1.3484618 1.3484618 1.4693990 1.4693990 1.5117064 1.5117064 1.5672355 1.5672355 1.6910940 1.6910940 1.7108283 1.7108283 1.8036912 1.8036912 1.8785843 1.8785843 1.9807063 1.9807063 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17401 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251679 -5.7251679 -3.2458002 -3.2458002 -3.2395908 -3.2395908 -3.2141293 -3.2141293 -1.9868469 -1.9868469 -1.9841278 -1.9841278 -1.9824032 -1.9824032 -1.9817620 -1.9817620 -1.9782393 -1.9782393 -1.9779636 -1.9779636 -1.9770477 -1.9770477 -1.9764293 -1.9764293 -1.9745722 -1.9745722 -1.9731360 -1.9731360 -0.3314598 -0.3314598 -0.1000396 -0.1000396 0.2217630 0.2217630 0.3834766 0.3834766 0.4433581 0.4433581 0.4958266 0.4958266 0.5398989 0.5398989 0.5601556 0.5601556 0.6228372 0.6228372 0.7172507 0.7172507 0.8301620 0.8301620 0.8693135 0.8693135 0.9091574 0.9091574 1.2708539 1.2708539 1.3490233 1.3490233 1.4698696 1.4698696 1.5116835 1.5116835 1.5667852 1.5667852 1.6908555 1.6908555 1.7111160 1.7111160 1.8038316 1.8038316 1.8776795 1.8776795 1.9804744 1.9804744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17346 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251684 -5.7251684 -3.2457937 -3.2457937 -3.2395915 -3.2395915 -3.2141299 -3.2141299 -1.9868511 -1.9868511 -1.9841259 -1.9841259 -1.9824089 -1.9824089 -1.9817605 -1.9817605 -1.9782377 -1.9782377 -1.9779616 -1.9779616 -1.9770481 -1.9770481 -1.9764309 -1.9764309 -1.9745724 -1.9745724 -1.9731360 -1.9731360 -0.3316827 -0.3316827 -0.1002042 -0.1002042 0.2215625 0.2215625 0.3833519 0.3833519 0.4433936 0.4433936 0.4961932 0.4961932 0.5399182 0.5399182 0.5602799 0.5602799 0.6228308 0.6228308 0.7176555 0.7176555 0.8300914 0.8300914 0.8693177 0.8693177 0.9097903 0.9097903 1.2713090 1.2713090 1.3495884 1.3495884 1.4703337 1.4703337 1.5116629 1.5116629 1.5663254 1.5663254 1.6906194 1.6906194 1.7114112 1.7114112 1.8039695 1.8039695 1.8767852 1.8767852 1.9802399 1.9802399 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17291 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251690 -5.7251690 -3.2457872 -3.2457872 -3.2395922 -3.2395922 -3.2141304 -3.2141304 -1.9868554 -1.9868554 -1.9841239 -1.9841239 -1.9824146 -1.9824146 -1.9817590 -1.9817590 -1.9782362 -1.9782362 -1.9779597 -1.9779597 -1.9770485 -1.9770485 -1.9764325 -1.9764325 -1.9745727 -1.9745727 -1.9731361 -1.9731361 -0.3319049 -0.3319049 -0.1003684 -0.1003684 0.2213625 0.2213625 0.3832269 0.3832269 0.4434288 0.4434288 0.4965577 0.4965577 0.5399376 0.5399376 0.5604048 0.5604048 0.6228241 0.6228241 0.7180623 0.7180623 0.8300212 0.8300212 0.8693148 0.8693148 0.9104317 0.9104317 1.2717599 1.2717599 1.3501573 1.3501573 1.4707910 1.4707910 1.5116449 1.5116449 1.5658564 1.5658564 1.6903864 1.6903864 1.7117129 1.7117129 1.8041048 1.8041048 1.8759018 1.8759018 1.9800028 1.9800028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17236 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251695 -5.7251695 -3.2457807 -3.2457807 -3.2395929 -3.2395929 -3.2141310 -3.2141310 -1.9868596 -1.9868596 -1.9841220 -1.9841220 -1.9824202 -1.9824202 -1.9817575 -1.9817575 -1.9782347 -1.9782347 -1.9779577 -1.9779577 -1.9770489 -1.9770489 -1.9764342 -1.9764342 -1.9745729 -1.9745729 -1.9731362 -1.9731362 -0.3321265 -0.3321265 -0.1005322 -0.1005322 0.2211630 0.2211630 0.3831015 0.3831015 0.4434637 0.4434637 0.4969201 0.4969201 0.5399570 0.5399570 0.5605302 0.5605302 0.6228171 0.6228171 0.7184712 0.7184712 0.8299514 0.8299514 0.8693052 0.8693052 0.9110811 0.9110811 1.2722065 1.2722065 1.3507298 1.3507298 1.4712412 1.4712412 1.5116298 1.5116298 1.5653783 1.5653783 1.6901571 1.6901571 1.7120203 1.7120203 1.8042373 1.8042373 1.8750295 1.8750295 1.9797630 1.9797630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17181 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251700 -5.7251700 -3.2457742 -3.2457742 -3.2395937 -3.2395937 -3.2141316 -3.2141316 -1.9868638 -1.9868638 -1.9841201 -1.9841201 -1.9824259 -1.9824259 -1.9817560 -1.9817560 -1.9782331 -1.9782331 -1.9779558 -1.9779558 -1.9770493 -1.9770493 -1.9764358 -1.9764358 -1.9745732 -1.9745732 -1.9731363 -1.9731363 -0.3323474 -0.3323474 -0.1006955 -0.1006955 0.2209640 0.2209640 0.3829758 0.3829758 0.4434984 0.4434984 0.4972805 0.4972805 0.5399765 0.5399765 0.5606563 0.5606563 0.6228097 0.6228097 0.7188823 0.7188823 0.8298820 0.8298820 0.8692893 0.8692893 0.9117381 0.9117381 1.2726488 1.2726488 1.3513060 1.3513060 1.4716840 1.4716840 1.5116179 1.5116179 1.5648913 1.5648913 1.6899320 1.6899320 1.7123326 1.7123326 1.8043666 1.8043666 1.8741687 1.8741687 1.9795205 1.9795205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17126 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251705 -5.7251705 -3.2457678 -3.2457678 -3.2395944 -3.2395944 -3.2141322 -3.2141322 -1.9868680 -1.9868680 -1.9841182 -1.9841182 -1.9824316 -1.9824316 -1.9817545 -1.9817545 -1.9782316 -1.9782316 -1.9779538 -1.9779538 -1.9770497 -1.9770497 -1.9764374 -1.9764374 -1.9745734 -1.9745734 -1.9731363 -1.9731363 -0.3325676 -0.3325676 -0.1008585 -0.1008585 0.2207654 0.2207654 0.3828498 0.3828498 0.4435328 0.4435328 0.4976386 0.4976386 0.5399960 0.5399960 0.5607829 0.5607829 0.6228021 0.6228021 0.7192955 0.7192955 0.8298131 0.8298131 0.8692672 0.8692672 0.9124026 0.9124026 1.2730868 1.2730868 1.3518860 1.3518860 1.4721190 1.4721190 1.5116093 1.5116093 1.5643957 1.5643957 1.6897116 1.6897116 1.7126491 1.7126491 1.8044927 1.8044927 1.8733197 1.8733197 1.9792755 1.9792755 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17070 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251710 -5.7251710 -3.2457613 -3.2457613 -3.2395951 -3.2395951 -3.2141328 -3.2141328 -1.9868723 -1.9868723 -1.9841163 -1.9841163 -1.9824372 -1.9824372 -1.9817530 -1.9817530 -1.9782301 -1.9782301 -1.9779519 -1.9779519 -1.9770501 -1.9770501 -1.9764390 -1.9764390 -1.9745737 -1.9745737 -1.9731364 -1.9731364 -0.3327872 -0.3327872 -0.1010210 -0.1010210 0.2205674 0.2205674 0.3827234 0.3827234 0.4435669 0.4435669 0.4979946 0.4979946 0.5400156 0.5400156 0.5609102 0.5609102 0.6227941 0.6227941 0.7197107 0.7197107 0.8297445 0.8297445 0.8692394 0.8692394 0.9130741 0.9130741 1.2735205 1.2735205 1.3524697 1.3524697 1.4725459 1.4725459 1.5116044 1.5116044 1.5638916 1.5638916 1.6894962 1.6894962 1.7129692 1.7129692 1.8046152 1.8046152 1.8724829 1.8724829 1.9790277 1.9790277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17015 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251715 -5.7251715 -3.2457549 -3.2457549 -3.2395957 -3.2395957 -3.2141333 -3.2141333 -1.9868765 -1.9868765 -1.9841144 -1.9841144 -1.9824429 -1.9824429 -1.9817515 -1.9817515 -1.9782285 -1.9782285 -1.9779499 -1.9779499 -1.9770506 -1.9770506 -1.9764405 -1.9764405 -1.9745739 -1.9745739 -1.9731365 -1.9731365 -0.3330061 -0.3330061 -0.1011831 -0.1011831 0.2203699 0.2203699 0.3825968 0.3825968 0.4436007 0.4436007 0.4983483 0.4983483 0.5400352 0.5400352 0.5610380 0.5610380 0.6227858 0.6227858 0.7201280 0.7201280 0.8296764 0.8296764 0.8692062 0.8692062 0.9137524 0.9137524 1.2739499 1.2739499 1.3530572 1.3530572 1.4729643 1.4729643 1.5116035 1.5116035 1.5633794 1.5633794 1.6892861 1.6892861 1.7132924 1.7132924 1.8047341 1.8047341 1.8716585 1.8716585 1.9787774 1.9787774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8212.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16960 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251720 -5.7251720 -3.2457485 -3.2457485 -3.2395964 -3.2395964 -3.2141339 -3.2141339 -1.9868807 -1.9868807 -1.9841125 -1.9841125 -1.9824485 -1.9824485 -1.9817500 -1.9817500 -1.9782270 -1.9782270 -1.9779480 -1.9779480 -1.9770510 -1.9770510 -1.9764421 -1.9764421 -1.9745742 -1.9745742 -1.9731365 -1.9731365 -0.3332243 -0.3332243 -0.1013448 -0.1013448 0.2201729 0.2201729 0.3824699 0.3824699 0.4436343 0.4436343 0.4986998 0.4986998 0.5400550 0.5400550 0.5611665 0.5611665 0.6227771 0.6227771 0.7205475 0.7205475 0.8296087 0.8296087 0.8691678 0.8691678 0.9144371 0.9144371 1.2743749 1.2743749 1.3536484 1.3536484 1.4733737 1.4733737 1.5116068 1.5116068 1.5628591 1.5628591 1.6890816 1.6890816 1.7136180 1.7136180 1.8048490 1.8048490 1.8708470 1.8708470 1.9785244 1.9785244 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16905 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251725 -5.7251725 -3.2457421 -3.2457421 -3.2395971 -3.2395971 -3.2141345 -3.2141345 -1.9868848 -1.9868848 -1.9841105 -1.9841105 -1.9824541 -1.9824541 -1.9817485 -1.9817485 -1.9782255 -1.9782255 -1.9779460 -1.9779460 -1.9770514 -1.9770514 -1.9764437 -1.9764437 -1.9745744 -1.9745744 -1.9731366 -1.9731366 -0.3334419 -0.3334419 -0.1015060 -0.1015060 0.2199764 0.2199764 0.3823428 0.3823428 0.4436677 0.4436677 0.4990490 0.4990490 0.5400748 0.5400748 0.5612956 0.5612956 0.6227682 0.6227682 0.7209689 0.7209689 0.8295415 0.8295415 0.8691244 0.8691244 0.9151280 0.9151280 1.2747955 1.2747955 1.3542435 1.3542435 1.4737739 1.4737739 1.5116146 1.5116146 1.5623311 1.5623311 1.6888829 1.6888829 1.7139458 1.7139458 1.8049597 1.8049597 1.8700486 1.8700486 1.9782688 1.9782688 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16850 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251730 -5.7251730 -3.2457357 -3.2457357 -3.2395978 -3.2395978 -3.2141351 -3.2141351 -1.9868890 -1.9868890 -1.9841086 -1.9841086 -1.9824597 -1.9824597 -1.9817470 -1.9817470 -1.9782239 -1.9782239 -1.9779441 -1.9779441 -1.9770518 -1.9770518 -1.9764453 -1.9764453 -1.9745747 -1.9745747 -1.9731367 -1.9731367 -0.3336588 -0.3336588 -0.1016669 -0.1016669 0.2197804 0.2197804 0.3822154 0.3822154 0.4437008 0.4437008 0.4993959 0.4993959 0.5400947 0.5400947 0.5614252 0.5614252 0.6227589 0.6227589 0.7213925 0.7213925 0.8294747 0.8294747 0.8690765 0.8690765 0.9158248 0.9158248 1.2752118 1.2752118 1.3548423 1.3548423 1.4741645 1.4741645 1.5116272 1.5116272 1.5617957 1.5617957 1.6886900 1.6886900 1.7142751 1.7142751 1.8050660 1.8050660 1.8692638 1.8692638 1.9780105 1.9780105 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16795 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251735 -5.7251735 -3.2457293 -3.2457293 -3.2395985 -3.2395985 -3.2141356 -3.2141356 -1.9868932 -1.9868932 -1.9841067 -1.9841067 -1.9824653 -1.9824653 -1.9817455 -1.9817455 -1.9782224 -1.9782224 -1.9779422 -1.9779422 -1.9770522 -1.9770522 -1.9764469 -1.9764469 -1.9745749 -1.9745749 -1.9731367 -1.9731367 -0.3338750 -0.3338750 -0.1018273 -0.1018273 0.2195849 0.2195849 0.3820878 0.3820878 0.4437337 0.4437337 0.4997404 0.4997404 0.5401147 0.5401147 0.5615555 0.5615555 0.6227493 0.6227493 0.7218181 0.7218181 0.8294084 0.8294084 0.8690241 0.8690241 0.9165273 0.9165273 1.2756237 1.2756237 1.3554450 1.3554450 1.4745449 1.4745449 1.5116450 1.5116450 1.5612530 1.5612530 1.6885032 1.6885032 1.7146057 1.7146057 1.8051678 1.8051678 1.8684930 1.8684930 1.9777497 1.9777497 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16740 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251740 -5.7251740 -3.2457229 -3.2457229 -3.2395992 -3.2395992 -3.2141362 -3.2141362 -1.9868974 -1.9868974 -1.9841049 -1.9841049 -1.9824709 -1.9824709 -1.9817440 -1.9817440 -1.9782209 -1.9782209 -1.9779402 -1.9779402 -1.9770526 -1.9770526 -1.9764484 -1.9764484 -1.9745752 -1.9745752 -1.9731368 -1.9731368 -0.3340906 -0.3340906 -0.1019872 -0.1019872 0.2193899 0.2193899 0.3819599 0.3819599 0.4437663 0.4437663 0.5000826 0.5000826 0.5401348 0.5401348 0.5616864 0.5616864 0.6227394 0.6227394 0.7222457 0.7222457 0.8293425 0.8293425 0.8689676 0.8689676 0.9172352 0.9172352 1.2760312 1.2760312 1.3560515 1.3560515 1.4749148 1.4749148 1.5116682 1.5116682 1.5607034 1.5607034 1.6883223 1.6883223 1.7149371 1.7149371 1.8052647 1.8052647 1.8677363 1.8677363 1.9774862 1.9774862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16685 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251745 -5.7251745 -3.2457165 -3.2457165 -3.2395999 -3.2395999 -3.2141368 -3.2141368 -1.9869015 -1.9869015 -1.9841030 -1.9841030 -1.9824765 -1.9824765 -1.9817426 -1.9817426 -1.9782194 -1.9782194 -1.9779383 -1.9779383 -1.9770530 -1.9770530 -1.9764500 -1.9764500 -1.9745754 -1.9745754 -1.9731369 -1.9731369 -0.3343055 -0.3343055 -0.1021468 -0.1021468 0.2191955 0.2191955 0.3818319 0.3818319 0.4437987 0.4437987 0.5004224 0.5004224 0.5401550 0.5401550 0.5618180 0.5618180 0.6227291 0.6227291 0.7226754 0.7226754 0.8292771 0.8292771 0.8689071 0.8689071 0.9179483 0.9179483 1.2764343 1.2764343 1.3566618 1.3566618 1.4752738 1.4752738 1.5116973 1.5116973 1.5601471 1.5601471 1.6881476 1.6881476 1.7152689 1.7152689 1.8053567 1.8053567 1.8669944 1.8669944 1.9772201 1.9772201 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8212.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16630 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251750 -5.7251750 -3.2457102 -3.2457102 -3.2396006 -3.2396006 -3.2141373 -3.2141373 -1.9869057 -1.9869057 -1.9841011 -1.9841011 -1.9824820 -1.9824820 -1.9817411 -1.9817411 -1.9782179 -1.9782179 -1.9779364 -1.9779364 -1.9770534 -1.9770534 -1.9764515 -1.9764515 -1.9745757 -1.9745757 -1.9731369 -1.9731369 -0.3345198 -0.3345198 -0.1023059 -0.1023059 0.2190015 0.2190015 0.3817036 0.3817036 0.4438308 0.4438308 0.5007598 0.5007598 0.5401753 0.5401753 0.5619501 0.5619501 0.6227186 0.6227186 0.7231071 0.7231071 0.8292121 0.8292121 0.8688428 0.8688428 0.9186664 0.9186664 1.2768330 1.2768330 1.3572759 1.3572759 1.4756214 1.4756214 1.5117324 1.5117324 1.5595845 1.5595845 1.6879789 1.6879789 1.7156010 1.7156010 1.8054434 1.8054434 1.8662674 1.8662674 1.9769514 1.9769514 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16575 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251755 -5.7251755 -3.2457038 -3.2457038 -3.2396013 -3.2396013 -3.2141379 -3.2141379 -1.9869098 -1.9869098 -1.9840992 -1.9840992 -1.9824876 -1.9824876 -1.9817396 -1.9817396 -1.9782164 -1.9782164 -1.9779345 -1.9779345 -1.9770538 -1.9770538 -1.9764531 -1.9764531 -1.9745759 -1.9745759 -1.9731370 -1.9731370 -0.3347333 -0.3347333 -0.1024646 -0.1024646 0.2188081 0.2188081 0.3815752 0.3815752 0.4438628 0.4438628 0.5010947 0.5010947 0.5401958 0.5401958 0.5620829 0.5620829 0.6227077 0.6227077 0.7235408 0.7235408 0.8291477 0.8291477 0.8687751 0.8687751 0.9193893 0.9193893 1.2772273 1.2772273 1.3578938 1.3578938 1.4759572 1.4759572 1.5117739 1.5117739 1.5590157 1.5590157 1.6878162 1.6878162 1.7159329 1.7159329 1.8055247 1.8055247 1.8655557 1.8655557 1.9766800 1.9766800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16520 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251760 -5.7251760 -3.2456975 -3.2456975 -3.2396020 -3.2396020 -3.2141385 -3.2141385 -1.9869139 -1.9869139 -1.9840973 -1.9840973 -1.9824931 -1.9824931 -1.9817381 -1.9817381 -1.9782149 -1.9782149 -1.9779325 -1.9779325 -1.9770542 -1.9770542 -1.9764546 -1.9764546 -1.9745761 -1.9745761 -1.9731371 -1.9731371 -0.3349462 -0.3349462 -0.1026228 -0.1026228 0.2186152 0.2186152 0.3814466 0.3814466 0.4438945 0.4438945 0.5014272 0.5014272 0.5402163 0.5402163 0.5622162 0.5622162 0.6226965 0.6226965 0.7239765 0.7239765 0.8290837 0.8290837 0.8687039 0.8687039 0.9201167 0.9201167 1.2776172 1.2776172 1.3585156 1.3585156 1.4762807 1.4762807 1.5118222 1.5118222 1.5584412 1.5584412 1.6876596 1.6876596 1.7162644 1.7162644 1.8056003 1.8056003 1.8648598 1.8648598 1.9764061 1.9764061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16465 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251765 -5.7251765 -3.2456912 -3.2456912 -3.2396027 -3.2396027 -3.2141390 -3.2141390 -1.9869181 -1.9869181 -1.9840954 -1.9840954 -1.9824986 -1.9824986 -1.9817366 -1.9817366 -1.9782134 -1.9782134 -1.9779306 -1.9779306 -1.9770546 -1.9770546 -1.9764562 -1.9764562 -1.9745764 -1.9745764 -1.9731371 -1.9731371 -0.3351585 -0.3351585 -0.1027806 -0.1027806 0.2184228 0.2184228 0.3813178 0.3813178 0.4439260 0.4439260 0.5017572 0.5017572 0.5402370 0.5402370 0.5623502 0.5623502 0.6226850 0.6226850 0.7244142 0.7244142 0.8290203 0.8290203 0.8686297 0.8686297 0.9208485 0.9208485 1.2780027 1.2780027 1.3591412 1.3591412 1.4765915 1.4765915 1.5118776 1.5118776 1.5578611 1.5578611 1.6875088 1.6875088 1.7165951 1.7165951 1.8056702 1.8056702 1.8641799 1.8641799 1.9761295 1.9761295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16410 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251769 -5.7251769 -3.2456849 -3.2456849 -3.2396033 -3.2396033 -3.2141396 -3.2141396 -1.9869222 -1.9869222 -1.9840935 -1.9840935 -1.9825041 -1.9825041 -1.9817351 -1.9817351 -1.9782118 -1.9782118 -1.9779287 -1.9779287 -1.9770550 -1.9770550 -1.9764577 -1.9764577 -1.9745766 -1.9745766 -1.9731372 -1.9731372 -0.3353700 -0.3353700 -0.1029380 -0.1029380 0.2182309 0.2182309 0.3811889 0.3811889 0.4439573 0.4439573 0.5020847 0.5020847 0.5402578 0.5402578 0.5624849 0.5624849 0.6226731 0.6226731 0.7248539 0.7248539 0.8289573 0.8289573 0.8685524 0.8685524 0.9215845 0.9215845 1.2783838 1.2783838 1.3597705 1.3597705 1.4768891 1.4768891 1.5119403 1.5119403 1.5572759 1.5572759 1.6873639 1.6873639 1.7169248 1.7169248 1.8057341 1.8057341 1.8635164 1.8635164 1.9758503 1.9758503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16355 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251774 -5.7251774 -3.2456786 -3.2456786 -3.2396040 -3.2396040 -3.2141402 -3.2141402 -1.9869263 -1.9869263 -1.9840917 -1.9840917 -1.9825096 -1.9825096 -1.9817337 -1.9817337 -1.9782103 -1.9782103 -1.9779268 -1.9779268 -1.9770555 -1.9770555 -1.9764592 -1.9764592 -1.9745769 -1.9745769 -1.9731372 -1.9731372 -0.3355809 -0.3355809 -0.1030949 -0.1030949 0.2180396 0.2180396 0.3810599 0.3810599 0.4439884 0.4439884 0.5024096 0.5024096 0.5402788 0.5402788 0.5626201 0.5626201 0.6226610 0.6226610 0.7252955 0.7252955 0.8288949 0.8288949 0.8684722 0.8684722 0.9223245 0.9223245 1.2787606 1.2787606 1.3604037 1.3604037 1.4771731 1.4771731 1.5120108 1.5120108 1.5566859 1.5566859 1.6872246 1.6872246 1.7172533 1.7172533 1.8057919 1.8057919 1.8628696 1.8628696 1.9755685 1.9755685 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16300 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251779 -5.7251779 -3.2456723 -3.2456723 -3.2396047 -3.2396047 -3.2141407 -3.2141407 -1.9869304 -1.9869304 -1.9840898 -1.9840898 -1.9825151 -1.9825151 -1.9817322 -1.9817322 -1.9782088 -1.9782088 -1.9779249 -1.9779249 -1.9770559 -1.9770559 -1.9764607 -1.9764607 -1.9745771 -1.9745771 -1.9731373 -1.9731373 -0.3357911 -0.3357911 -0.1032514 -0.1032514 0.2178488 0.2178488 0.3809307 0.3809307 0.4440193 0.4440193 0.5027320 0.5027320 0.5402999 0.5402999 0.5627560 0.5627560 0.6226485 0.6226485 0.7257391 0.7257391 0.8288329 0.8288329 0.8683894 0.8683894 0.9230684 0.9230684 1.2791329 1.2791329 1.3610407 1.3610407 1.4774430 1.4774430 1.5120893 1.5120893 1.5560912 1.5560912 1.6870910 1.6870910 1.7175803 1.7175803 1.8058434 1.8058434 1.8622400 1.8622400 1.9752841 1.9752841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16244 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251784 -5.7251784 -3.2456661 -3.2456661 -3.2396054 -3.2396054 -3.2141413 -3.2141413 -1.9869345 -1.9869345 -1.9840879 -1.9840879 -1.9825206 -1.9825206 -1.9817307 -1.9817307 -1.9782073 -1.9782073 -1.9779230 -1.9779230 -1.9770563 -1.9770563 -1.9764623 -1.9764623 -1.9745773 -1.9745773 -1.9731374 -1.9731374 -0.3360007 -0.3360007 -0.1034075 -0.1034075 0.2176585 0.2176585 0.3808014 0.3808014 0.4440500 0.4440500 0.5030519 0.5030519 0.5403212 0.5403212 0.5628925 0.5628925 0.6226357 0.6226357 0.7261846 0.7261846 0.8287715 0.8287715 0.8683041 0.8683041 0.9238160 0.9238160 1.2795008 1.2795008 1.3616814 1.3616814 1.4776985 1.4776985 1.5121761 1.5121761 1.5554924 1.5554924 1.6869628 1.6869628 1.7179056 1.7179056 1.8058886 1.8058886 1.8616277 1.8616277 1.9749970 1.9749970 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16189 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251789 -5.7251789 -3.2456598 -3.2456598 -3.2396060 -3.2396060 -3.2141419 -3.2141419 -1.9869386 -1.9869386 -1.9840861 -1.9840861 -1.9825261 -1.9825261 -1.9817292 -1.9817292 -1.9782059 -1.9782059 -1.9779211 -1.9779211 -1.9770567 -1.9770567 -1.9764638 -1.9764638 -1.9745776 -1.9745776 -1.9731374 -1.9731374 -0.3362096 -0.3362096 -0.1035631 -0.1035631 0.2174687 0.2174687 0.3806720 0.3806720 0.4440805 0.4440805 0.5033691 0.5033691 0.5403426 0.5403426 0.5630297 0.5630297 0.6226226 0.6226226 0.7266321 0.7266321 0.8287107 0.8287107 0.8682164 0.8682164 0.9245671 0.9245671 1.2798644 1.2798644 1.3623259 1.3623259 1.4779390 1.4779390 1.5122716 1.5122716 1.5548897 1.5548897 1.6868399 1.6868399 1.7182289 1.7182289 1.8059272 1.8059272 1.8610331 1.8610331 1.9747073 1.9747073 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16134 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251794 -5.7251794 -3.2456536 -3.2456536 -3.2396067 -3.2396067 -3.2141424 -3.2141424 -1.9869426 -1.9869426 -1.9840842 -1.9840842 -1.9825315 -1.9825315 -1.9817278 -1.9817278 -1.9782044 -1.9782044 -1.9779192 -1.9779192 -1.9770571 -1.9770571 -1.9764653 -1.9764653 -1.9745778 -1.9745778 -1.9731375 -1.9731375 -0.3364178 -0.3364178 -0.1037183 -0.1037183 0.2172795 0.2172795 0.3805426 0.3805426 0.4441108 0.4441108 0.5036837 0.5036837 0.5403642 0.5403642 0.5631675 0.5631675 0.6226091 0.6226091 0.7270815 0.7270815 0.8286503 0.8286503 0.8681264 0.8681264 0.9253217 0.9253217 1.2802236 1.2802236 1.3629742 1.3629742 1.4781641 1.4781641 1.5123759 1.5123759 1.5542835 1.5542835 1.6867221 1.6867221 1.7185499 1.7185499 1.8059592 1.8059592 1.8604565 1.8604565 1.9744150 1.9744150 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16079 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251799 -5.7251799 -3.2456473 -3.2456473 -3.2396074 -3.2396074 -3.2141430 -3.2141430 -1.9869467 -1.9869467 -1.9840824 -1.9840824 -1.9825370 -1.9825370 -1.9817263 -1.9817263 -1.9782029 -1.9782029 -1.9779173 -1.9779173 -1.9770575 -1.9770575 -1.9764668 -1.9764668 -1.9745780 -1.9745780 -1.9731375 -1.9731375 -0.3366253 -0.3366253 -0.1038731 -0.1038731 0.2170908 0.2170908 0.3804130 0.3804130 0.4441409 0.4441409 0.5039958 0.5039958 0.5403859 0.5403859 0.5633059 0.5633059 0.6225954 0.6225954 0.7275328 0.7275328 0.8285906 0.8285906 0.8680343 0.8680343 0.9260795 0.9260795 1.2805784 1.2805784 1.3636262 1.3636262 1.4783736 1.4783736 1.5124893 1.5124893 1.5536740 1.5536740 1.6866093 1.6866093 1.7188686 1.7188686 1.8059846 1.8059846 1.8598982 1.8598982 1.9741201 1.9741201 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16024 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251804 -5.7251804 -3.2456411 -3.2456411 -3.2396081 -3.2396081 -3.2141435 -3.2141435 -1.9869507 -1.9869507 -1.9840805 -1.9840805 -1.9825424 -1.9825424 -1.9817248 -1.9817248 -1.9782014 -1.9782014 -1.9779154 -1.9779154 -1.9770579 -1.9770579 -1.9764683 -1.9764683 -1.9745783 -1.9745783 -1.9731376 -1.9731376 -0.3368321 -0.3368321 -0.1040274 -0.1040274 0.2169026 0.2169026 0.3802833 0.3802833 0.4441709 0.4441709 0.5043052 0.5043052 0.5404079 0.5404079 0.5634449 0.5634449 0.6225813 0.6225813 0.7279860 0.7279860 0.8285314 0.8285314 0.8679402 0.8679402 0.9268406 0.9268406 1.2809290 1.2809290 1.3642819 1.3642819 1.4785669 1.4785669 1.5126121 1.5126121 1.5530617 1.5530617 1.6865012 1.6865012 1.7191845 1.7191845 1.8060032 1.8060032 1.8593583 1.8593583 1.9738225 1.9738225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15969 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251808 -5.7251808 -3.2456349 -3.2456349 -3.2396087 -3.2396087 -3.2141441 -3.2141441 -1.9869548 -1.9869548 -1.9840786 -1.9840786 -1.9825478 -1.9825478 -1.9817233 -1.9817233 -1.9781999 -1.9781999 -1.9779135 -1.9779135 -1.9770583 -1.9770583 -1.9764698 -1.9764698 -1.9745785 -1.9745785 -1.9731377 -1.9731377 -0.3370383 -0.3370383 -0.1041812 -0.1041812 0.2167150 0.2167150 0.3801536 0.3801536 0.4442006 0.4442006 0.5046119 0.5046119 0.5404299 0.5404299 0.5635846 0.5635846 0.6225669 0.6225669 0.7284410 0.7284410 0.8284727 0.8284727 0.8678441 0.8678441 0.9276046 0.9276046 1.2812751 1.2812751 1.3649413 1.3649413 1.4787436 1.4787436 1.5127446 1.5127446 1.5524468 1.5524468 1.6863978 1.6863978 1.7194976 1.7194976 1.8060152 1.8060152 1.8588373 1.8588373 1.9735222 1.9735222 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15914 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251813 -5.7251813 -3.2456288 -3.2456288 -3.2396094 -3.2396094 -3.2141446 -3.2141446 -1.9869588 -1.9869588 -1.9840768 -1.9840768 -1.9825532 -1.9825532 -1.9817219 -1.9817219 -1.9781984 -1.9781984 -1.9779116 -1.9779116 -1.9770587 -1.9770587 -1.9764712 -1.9764712 -1.9745787 -1.9745787 -1.9731377 -1.9731377 -0.3372438 -0.3372438 -0.1043346 -0.1043346 0.2165279 0.2165279 0.3800239 0.3800239 0.4442302 0.4442302 0.5049159 0.5049159 0.5404522 0.5404522 0.5637249 0.5637249 0.6225522 0.6225522 0.7288979 0.7288979 0.8284146 0.8284146 0.8677463 0.8677463 0.9283716 0.9283716 1.2816170 1.2816170 1.3656043 1.3656043 1.4789035 1.4789035 1.5128867 1.5128867 1.5518297 1.5518297 1.6862987 1.6862987 1.7198076 1.7198076 1.8060204 1.8060204 1.8583352 1.8583352 1.9732193 1.9732193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8212.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15859 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251818 -5.7251818 -3.2456226 -3.2456226 -3.2396101 -3.2396101 -3.2141452 -3.2141452 -1.9869629 -1.9869629 -1.9840750 -1.9840750 -1.9825586 -1.9825586 -1.9817204 -1.9817204 -1.9781969 -1.9781969 -1.9779097 -1.9779097 -1.9770591 -1.9770591 -1.9764727 -1.9764727 -1.9745790 -1.9745790 -1.9731378 -1.9731378 -0.3374487 -0.3374487 -0.1044876 -0.1044876 0.2163413 0.2163413 0.3798941 0.3798941 0.4442595 0.4442595 0.5052173 0.5052173 0.5404747 0.5404747 0.5638658 0.5638658 0.6225372 0.6225372 0.7293566 0.7293566 0.8283572 0.8283572 0.8676468 0.8676468 0.9291413 0.9291413 1.2819546 1.2819546 1.3662710 1.3662710 1.4790463 1.4790463 1.5130389 1.5130389 1.5512109 1.5512109 1.6862039 1.6862039 1.7201143 1.7201143 1.8060189 1.8060189 1.8578523 1.8578523 1.9729138 1.9729138 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15804 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251823 -5.7251823 -3.2456164 -3.2456164 -3.2396107 -3.2396107 -3.2141457 -3.2141457 -1.9869669 -1.9869669 -1.9840731 -1.9840731 -1.9825640 -1.9825640 -1.9817190 -1.9817190 -1.9781955 -1.9781955 -1.9779078 -1.9779078 -1.9770595 -1.9770595 -1.9764742 -1.9764742 -1.9745792 -1.9745792 -1.9731378 -1.9731378 -0.3376528 -0.3376528 -0.1046401 -0.1046401 0.2161553 0.2161553 0.3797643 0.3797643 0.4442888 0.4442888 0.5055160 0.5055160 0.5404973 0.5404973 0.5640074 0.5640074 0.6225218 0.6225218 0.7298172 0.7298172 0.8283003 0.8283003 0.8675457 0.8675457 0.9299138 0.9299138 1.2822879 1.2822879 1.3669414 1.3669414 1.4791715 1.4791715 1.5132011 1.5132011 1.5505905 1.5505905 1.6861130 1.6861130 1.7204175 1.7204175 1.8060108 1.8060108 1.8573886 1.8573886 1.9726055 1.9726055 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15749 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251828 -5.7251828 -3.2456103 -3.2456103 -3.2396114 -3.2396114 -3.2141463 -3.2141463 -1.9869709 -1.9869709 -1.9840713 -1.9840713 -1.9825694 -1.9825694 -1.9817175 -1.9817175 -1.9781940 -1.9781940 -1.9779059 -1.9779059 -1.9770599 -1.9770599 -1.9764757 -1.9764757 -1.9745794 -1.9745794 -1.9731379 -1.9731379 -0.3378563 -0.3378563 -0.1047922 -0.1047922 0.2159698 0.2159698 0.3796344 0.3796344 0.4443178 0.4443178 0.5058120 0.5058120 0.5405202 0.5405202 0.5641496 0.5641496 0.6225062 0.6225062 0.7302796 0.7302796 0.8282440 0.8282440 0.8674431 0.8674431 0.9306888 0.9306888 1.2826170 1.2826170 1.3676153 1.3676153 1.4792790 1.4792790 1.5133735 1.5133735 1.5499691 1.5499691 1.6860259 1.6860259 1.7207170 1.7207170 1.8059962 1.8059962 1.8569445 1.8569445 1.9722946 1.9722946 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15694 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251832 -5.7251832 -3.2456042 -3.2456042 -3.2396121 -3.2396121 -3.2141468 -3.2141468 -1.9869749 -1.9869749 -1.9840695 -1.9840695 -1.9825747 -1.9825747 -1.9817160 -1.9817160 -1.9781925 -1.9781925 -1.9779041 -1.9779041 -1.9770604 -1.9770604 -1.9764771 -1.9764771 -1.9745797 -1.9745797 -1.9731379 -1.9731379 -0.3380591 -0.3380591 -0.1049438 -0.1049438 0.2157848 0.2157848 0.3795045 0.3795045 0.4443466 0.4443466 0.5061052 0.5061052 0.5405432 0.5405432 0.5642924 0.5642924 0.6224902 0.6224902 0.7307438 0.7307438 0.8281883 0.8281883 0.8673391 0.8673391 0.9314664 0.9314664 1.2829418 1.2829418 1.3682927 1.3682927 1.4793685 1.4793685 1.5135562 1.5135562 1.5493468 1.5493468 1.6859423 1.6859423 1.7210125 1.7210125 1.8059752 1.8059752 1.8565199 1.8565199 1.9719810 1.9719810 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15639 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251837 -5.7251837 -3.2455981 -3.2455981 -3.2396127 -3.2396127 -3.2141474 -3.2141474 -1.9869789 -1.9869789 -1.9840676 -1.9840676 -1.9825801 -1.9825801 -1.9817146 -1.9817146 -1.9781910 -1.9781910 -1.9779022 -1.9779022 -1.9770608 -1.9770608 -1.9764786 -1.9764786 -1.9745799 -1.9745799 -1.9731380 -1.9731380 -0.3382612 -0.3382612 -0.1050950 -0.1050950 0.2156004 0.2156004 0.3793746 0.3793746 0.4443753 0.4443753 0.5063957 0.5063957 0.5405664 0.5405664 0.5644359 0.5644359 0.6224739 0.6224739 0.7312097 0.7312097 0.8281332 0.8281332 0.8672338 0.8672338 0.9322464 0.9322464 1.2832624 1.2832624 1.3689737 1.3689737 1.4794398 1.4794398 1.5137492 1.5137492 1.5487242 1.5487242 1.6858621 1.6858621 1.7213039 1.7213039 1.8059479 1.8059479 1.8561149 1.8561149 1.9716647 1.9716647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15584 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251842 -5.7251842 -3.2455920 -3.2455920 -3.2396134 -3.2396134 -3.2141479 -3.2141479 -1.9869829 -1.9869829 -1.9840658 -1.9840658 -1.9825854 -1.9825854 -1.9817131 -1.9817131 -1.9781896 -1.9781896 -1.9779003 -1.9779003 -1.9770612 -1.9770612 -1.9764800 -1.9764800 -1.9745801 -1.9745801 -1.9731380 -1.9731380 -0.3384627 -0.3384627 -0.1052457 -0.1052457 0.2154166 0.2154166 0.3792448 0.3792448 0.4444039 0.4444039 0.5066835 0.5066835 0.5405898 0.5405898 0.5645800 0.5645800 0.6224573 0.6224573 0.7316774 0.7316774 0.8280788 0.8280788 0.8671273 0.8671273 0.9330286 0.9330286 1.2835788 1.2835788 1.3696582 1.3696582 1.4794927 1.4794927 1.5139525 1.5139525 1.5481015 1.5481015 1.6857849 1.6857849 1.7215910 1.7215910 1.8059147 1.8059147 1.8557297 1.8557297 1.9713457 1.9713457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15529 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251847 -5.7251847 -3.2455861 -3.2455861 -3.2396142 -3.2396142 -3.2141488 -3.2141488 -1.9869869 -1.9869869 -1.9840741 -1.9840741 -1.9825975 -1.9825975 -1.9817132 -1.9817132 -1.9781914 -1.9781914 -1.9779112 -1.9779112 -1.9770666 -1.9770666 -1.9764829 -1.9764829 -1.9745814 -1.9745814 -1.9731828 -1.9731828 -0.3386635 -0.3386635 -0.1053960 -0.1053960 0.2152332 0.2152332 0.3791147 0.3791147 0.4444316 0.4444316 0.5069684 0.5069684 0.5406103 0.5406103 0.5647246 0.5647246 0.6224360 0.6224360 0.7321459 0.7321459 0.8280243 0.8280243 0.8670195 0.8670195 0.9338123 0.9338123 1.2838902 1.2838902 1.3703455 1.3703455 1.4795265 1.4795265 1.5141646 1.5141646 1.5474787 1.5474787 1.6857104 1.6857104 1.7218734 1.7218734 1.8058753 1.8058753 1.8553631 1.8553631 1.9710237 1.9710237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.027 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15474 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251852 -5.7251852 -3.2455800 -3.2455800 -3.2396149 -3.2396149 -3.2141493 -3.2141493 -1.9869909 -1.9869909 -1.9840723 -1.9840723 -1.9826028 -1.9826028 -1.9817118 -1.9817118 -1.9781899 -1.9781899 -1.9779094 -1.9779094 -1.9770670 -1.9770670 -1.9764844 -1.9764844 -1.9745816 -1.9745816 -1.9731829 -1.9731829 -0.3388636 -0.3388636 -0.1055458 -0.1055458 0.2150505 0.2150505 0.3789848 0.3789848 0.4444598 0.4444598 0.5072507 0.5072507 0.5406341 0.5406341 0.5648699 0.5648699 0.6224188 0.6224188 0.7326171 0.7326171 0.8279711 0.8279711 0.8669107 0.8669107 0.9345989 0.9345989 1.2841983 1.2841983 1.3710368 1.3710368 1.4795422 1.4795422 1.5143885 1.5143885 1.5468569 1.5468569 1.6856388 1.6856388 1.7221512 1.7221512 1.8058308 1.8058308 1.8550172 1.8550172 1.9706993 1.9706993 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.027 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15419 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251856 -5.7251856 -3.2455740 -3.2455740 -3.2396155 -3.2396155 -3.2141499 -3.2141499 -1.9869948 -1.9869948 -1.9840705 -1.9840705 -1.9826082 -1.9826082 -1.9817103 -1.9817103 -1.9781885 -1.9781885 -1.9779075 -1.9779075 -1.9770675 -1.9770675 -1.9764858 -1.9764858 -1.9745818 -1.9745818 -1.9731831 -1.9731831 -0.3390630 -0.3390630 -0.1056952 -0.1056952 0.2148682 0.2148682 0.3788550 0.3788550 0.4444878 0.4444878 0.5075302 0.5075302 0.5406582 0.5406582 0.5650159 0.5650159 0.6224012 0.6224012 0.7330899 0.7330899 0.8279186 0.8279186 0.8668008 0.8668008 0.9353877 0.9353877 1.2845023 1.2845023 1.3717315 1.3717315 1.4795391 1.4795391 1.5146225 1.5146225 1.5462362 1.5462362 1.6855695 1.6855695 1.7224240 1.7224240 1.8057810 1.8057810 1.8546909 1.8546909 1.9703721 1.9703721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.027 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15363 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251861 -5.7251861 -3.2455679 -3.2455679 -3.2396162 -3.2396162 -3.2141504 -3.2141504 -1.9869988 -1.9869988 -1.9840686 -1.9840686 -1.9826135 -1.9826135 -1.9817089 -1.9817089 -1.9781870 -1.9781870 -1.9779056 -1.9779056 -1.9770679 -1.9770679 -1.9764872 -1.9764872 -1.9745821 -1.9745821 -1.9731832 -1.9731832 -0.3392618 -0.3392618 -0.1058441 -0.1058441 0.2146866 0.2146866 0.3787252 0.3787252 0.4445157 0.4445157 0.5078069 0.5078069 0.5406824 0.5406824 0.5651625 0.5651625 0.6223833 0.6223833 0.7335644 0.7335644 0.8278668 0.8278668 0.8666900 0.8666900 0.9361784 0.9361784 1.2848023 1.2848023 1.3724295 1.3724295 1.4795171 1.4795171 1.5148666 1.5148666 1.5456168 1.5456168 1.6855024 1.6855024 1.7226918 1.7226918 1.8057264 1.8057264 1.8543842 1.8543842 1.9700422 1.9700422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15308 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251866 -5.7251866 -3.2455619 -3.2455619 -3.2396168 -3.2396168 -3.2141510 -3.2141510 -1.9870027 -1.9870027 -1.9840668 -1.9840668 -1.9826187 -1.9826187 -1.9817074 -1.9817074 -1.9781856 -1.9781856 -1.9779037 -1.9779037 -1.9770683 -1.9770683 -1.9764887 -1.9764887 -1.9745823 -1.9745823 -1.9731833 -1.9731833 -0.3394598 -0.3394598 -0.1059926 -0.1059926 0.2145054 0.2145054 0.3785954 0.3785954 0.4445434 0.4445434 0.5080808 0.5080808 0.5407069 0.5407069 0.5653097 0.5653097 0.6223651 0.6223651 0.7340406 0.7340406 0.8278157 0.8278157 0.8665783 0.8665783 0.9369710 0.9369710 1.2850981 1.2850981 1.3731309 1.3731309 1.4794762 1.4794762 1.5151207 1.5151207 1.5449992 1.5449992 1.6854372 1.6854372 1.7229542 1.7229542 1.8056673 1.8056673 1.8540968 1.8540968 1.9697095 1.9697095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.027 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15253 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251871 -5.7251871 -3.2455559 -3.2455559 -3.2396175 -3.2396175 -3.2141515 -3.2141515 -1.9870066 -1.9870066 -1.9840650 -1.9840650 -1.9826240 -1.9826240 -1.9817060 -1.9817060 -1.9781841 -1.9781841 -1.9779019 -1.9779019 -1.9770687 -1.9770687 -1.9764901 -1.9764901 -1.9745825 -1.9745825 -1.9731834 -1.9731834 -0.3396572 -0.3396572 -0.1061406 -0.1061406 0.2143249 0.2143249 0.3784658 0.3784658 0.4445710 0.4445710 0.5083520 0.5083520 0.5407316 0.5407316 0.5654575 0.5654575 0.6223466 0.6223466 0.7345184 0.7345184 0.8277652 0.8277652 0.8664658 0.8664658 0.9377655 0.9377655 1.2853899 1.2853899 1.3738354 1.3738354 1.4794165 1.4794165 1.5153845 1.5153845 1.5443836 1.5443836 1.6853736 1.6853736 1.7232112 1.7232112 1.8056041 1.8056041 1.8538288 1.8538288 1.9693740 1.9693740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15198 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251875 -5.7251875 -3.2455499 -3.2455499 -3.2396181 -3.2396181 -3.2141520 -3.2141520 -1.9870106 -1.9870106 -1.9840632 -1.9840632 -1.9826293 -1.9826293 -1.9817046 -1.9817046 -1.9781827 -1.9781827 -1.9779000 -1.9779000 -1.9770691 -1.9770691 -1.9764915 -1.9764915 -1.9745827 -1.9745827 -1.9731836 -1.9731836 -0.3398539 -0.3398539 -0.1062881 -0.1062881 0.2141449 0.2141449 0.3783361 0.3783361 0.4445984 0.4445984 0.5086203 0.5086203 0.5407565 0.5407565 0.5656059 0.5656059 0.6223278 0.6223278 0.7349979 0.7349979 0.8277155 0.8277155 0.8663525 0.8663525 0.9385617 0.9385617 1.2856777 1.2856777 1.3745432 1.3745432 1.4793379 1.4793379 1.5156579 1.5156579 1.5437705 1.5437705 1.6853114 1.6853114 1.7234625 1.7234625 1.8055372 1.8055372 1.8535798 1.8535798 1.9690357 1.9690357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15143 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251880 -5.7251880 -3.2455439 -3.2455439 -3.2396188 -3.2396188 -3.2141526 -3.2141526 -1.9870145 -1.9870145 -1.9840614 -1.9840614 -1.9826345 -1.9826345 -1.9817031 -1.9817031 -1.9781812 -1.9781812 -1.9778982 -1.9778982 -1.9770695 -1.9770695 -1.9764929 -1.9764929 -1.9745829 -1.9745829 -1.9731837 -1.9731837 -0.3400499 -0.3400499 -0.1064352 -0.1064352 0.2139654 0.2139654 0.3782066 0.3782066 0.4446257 0.4446257 0.5088859 0.5088859 0.5407817 0.5407817 0.5657550 0.5657550 0.6223087 0.6223087 0.7354789 0.7354789 0.8276664 0.8276664 0.8662385 0.8662385 0.9393597 0.9393597 1.2859616 1.2859616 1.3752541 1.3752541 1.4792404 1.4792404 1.5159406 1.5159406 1.5431601 1.5431601 1.6852504 1.6852504 1.7237080 1.7237080 1.8054672 1.8054672 1.8533497 1.8533497 1.9686947 1.9686947 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15088 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251885 -5.7251885 -3.2455379 -3.2455379 -3.2396194 -3.2396194 -3.2141531 -3.2141531 -1.9870184 -1.9870184 -1.9840596 -1.9840596 -1.9826398 -1.9826398 -1.9817017 -1.9817017 -1.9781798 -1.9781798 -1.9778963 -1.9778963 -1.9770699 -1.9770699 -1.9764943 -1.9764943 -1.9745832 -1.9745832 -1.9731838 -1.9731838 -0.3402453 -0.3402453 -0.1065818 -0.1065818 0.2137865 0.2137865 0.3780771 0.3780771 0.4446528 0.4446528 0.5091487 0.5091487 0.5408070 0.5408070 0.5659046 0.5659046 0.6222893 0.6222893 0.7359615 0.7359615 0.8276181 0.8276181 0.8661239 0.8661239 0.9401593 0.9401593 1.2862414 1.2862414 1.3759682 1.3759682 1.4791243 1.4791243 1.5162325 1.5162325 1.5425528 1.5425528 1.6851903 1.6851903 1.7239475 1.7239475 1.8053945 1.8053945 1.8531382 1.8531382 1.9683508 1.9683508 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15033 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251889 -5.7251889 -3.2455320 -3.2455320 -3.2396201 -3.2396201 -3.2141536 -3.2141536 -1.9870223 -1.9870223 -1.9840578 -1.9840578 -1.9826450 -1.9826450 -1.9817003 -1.9817003 -1.9781784 -1.9781784 -1.9778945 -1.9778945 -1.9770703 -1.9770703 -1.9764957 -1.9764957 -1.9745834 -1.9745834 -1.9731839 -1.9731839 -0.3404400 -0.3404400 -0.1067280 -0.1067280 0.2136081 0.2136081 0.3779476 0.3779476 0.4446798 0.4446798 0.5094086 0.5094086 0.5408326 0.5408326 0.5660549 0.5660549 0.6222695 0.6222695 0.7364456 0.7364456 0.8275705 0.8275705 0.8660086 0.8660086 0.9409605 0.9409605 1.2865174 1.2865174 1.3766852 1.3766852 1.4789894 1.4789894 1.5165331 1.5165331 1.5419491 1.5419491 1.6851308 1.6851308 1.7241808 1.7241808 1.8053196 1.8053196 1.8529451 1.8529451 1.9680040 1.9680040 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14978 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251894 -5.7251894 -3.2455260 -3.2455260 -3.2396207 -3.2396207 -3.2141542 -3.2141542 -1.9870261 -1.9870261 -1.9840560 -1.9840560 -1.9826502 -1.9826502 -1.9816988 -1.9816988 -1.9781769 -1.9781769 -1.9778926 -1.9778926 -1.9770708 -1.9770708 -1.9764971 -1.9764971 -1.9745836 -1.9745836 -1.9731840 -1.9731840 -0.3406339 -0.3406339 -0.1068737 -0.1068737 0.2134304 0.2134304 0.3778183 0.3778183 0.4447066 0.4447066 0.5096658 0.5096658 0.5408585 0.5408585 0.5662057 0.5662057 0.6222494 0.6222494 0.7369312 0.7369312 0.8275237 0.8275237 0.8658928 0.8658928 0.9417633 0.9417633 1.2867895 1.2867895 1.3774053 1.3774053 1.4788360 1.4788360 1.5168423 1.5168423 1.5413491 1.5413491 1.6850716 1.6850716 1.7244079 1.7244079 1.8052432 1.8052432 1.8527700 1.8527700 1.9676544 1.9676544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14923 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251899 -5.7251899 -3.2455201 -3.2455201 -3.2396214 -3.2396214 -3.2141547 -3.2141547 -1.9870300 -1.9870300 -1.9840542 -1.9840542 -1.9826554 -1.9826554 -1.9816974 -1.9816974 -1.9781755 -1.9781755 -1.9778908 -1.9778908 -1.9770712 -1.9770712 -1.9764985 -1.9764985 -1.9745838 -1.9745838 -1.9731841 -1.9731841 -0.3408272 -0.3408272 -0.1070189 -0.1070189 0.2132531 0.2132531 0.3776891 0.3776891 0.4447333 0.4447333 0.5099201 0.5099201 0.5408845 0.5408845 0.5663572 0.5663572 0.6222291 0.6222291 0.7374184 0.7374184 0.8274776 0.8274776 0.8657764 0.8657764 0.9425675 0.9425675 1.2870578 1.2870578 1.3781283 1.3781283 1.4786641 1.4786641 1.5171598 1.5171598 1.5407533 1.5407533 1.6850126 1.6850126 1.7246285 1.7246285 1.8051657 1.8051657 1.8526127 1.8526127 1.9673020 1.9673020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.027 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14868 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251903 -5.7251903 -3.2455142 -3.2455142 -3.2396220 -3.2396220 -3.2141552 -3.2141552 -1.9870339 -1.9870339 -1.9840524 -1.9840524 -1.9826606 -1.9826606 -1.9816960 -1.9816960 -1.9781740 -1.9781740 -1.9778889 -1.9778889 -1.9770716 -1.9770716 -1.9764999 -1.9764999 -1.9745840 -1.9745840 -1.9731843 -1.9731843 -0.3410199 -0.3410199 -0.1071637 -0.1071637 0.2130765 0.2130765 0.3775600 0.3775600 0.4447599 0.4447599 0.5101717 0.5101717 0.5409108 0.5409108 0.5665092 0.5665092 0.6222084 0.6222084 0.7379070 0.7379070 0.8274323 0.8274323 0.8656596 0.8656596 0.9433732 0.9433732 1.2873222 1.2873222 1.3788542 1.3788542 1.4784740 1.4784740 1.5174852 1.5174852 1.5401620 1.5401620 1.6849534 1.6849534 1.7248425 1.7248425 1.8050878 1.8050878 1.8524728 1.8524728 1.9669466 1.9669466 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.027 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14813 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251908 -5.7251908 -3.2455083 -3.2455083 -3.2396226 -3.2396226 -3.2141558 -3.2141558 -1.9870377 -1.9870377 -1.9840506 -1.9840506 -1.9826657 -1.9826657 -1.9816946 -1.9816946 -1.9781726 -1.9781726 -1.9778871 -1.9778871 -1.9770720 -1.9770720 -1.9765013 -1.9765013 -1.9745842 -1.9745842 -1.9731844 -1.9731844 -0.3412118 -0.3412118 -0.1073080 -0.1073080 0.2129003 0.2129003 0.3774310 0.3774310 0.4447862 0.4447862 0.5104204 0.5104204 0.5409373 0.5409373 0.5666619 0.5666619 0.6221874 0.6221874 0.7383971 0.7383971 0.8273878 0.8273878 0.8655424 0.8655424 0.9441802 0.9441802 1.2875828 1.2875828 1.3795829 1.3795829 1.4782658 1.4782658 1.5178181 1.5178181 1.5395756 1.5395756 1.6848938 1.6848938 1.7250499 1.7250499 1.8050100 1.8050100 1.8523500 1.8523500 1.9665883 1.9665883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.0 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 98.8400921821594 Maximum CPU time: 96.7100000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.027 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14758 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251912 -5.7251912 -3.2455024 -3.2455024 -3.2396233 -3.2396233 -3.2141563 -3.2141563 -1.9870416 -1.9870416 -1.9840488 -1.9840488 -1.9826709 -1.9826709 -1.9816932 -1.9816932 -1.9781712 -1.9781712 -1.9778853 -1.9778853 -1.9770724 -1.9770724 -1.9765027 -1.9765027 -1.9745844 -1.9745844 -1.9731845 -1.9731845 -0.3414031 -0.3414031 -0.1074518 -0.1074518 0.2127248 0.2127248 0.3773021 0.3773021 0.4448125 0.4448125 0.5106664 0.5106664 0.5409640 0.5409640 0.5668151 0.5668151 0.6221661 0.6221661 0.7388885 0.7388885 0.8273440 0.8273440 0.8654247 0.8654247 0.9449886 0.9449886 1.2878397 1.2878397 1.3803143 1.3803143 1.4780396 1.4780396 1.5181583 1.5181583 1.5389943 1.5389943 1.6848335 1.6848335 1.7252504 1.7252504 1.8049329 1.8049329 1.8522438 1.8522438 1.9662272 1.9662272 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14703 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251917 -5.7251917 -3.2454966 -3.2454966 -3.2396239 -3.2396239 -3.2141568 -3.2141568 -1.9870454 -1.9870454 -1.9840471 -1.9840471 -1.9826760 -1.9826760 -1.9816917 -1.9816917 -1.9781698 -1.9781698 -1.9778835 -1.9778835 -1.9770728 -1.9770728 -1.9765040 -1.9765040 -1.9745846 -1.9745846 -1.9731846 -1.9731846 -0.3415936 -0.3415936 -0.1075952 -0.1075952 0.2125498 0.2125498 0.3771733 0.3771733 0.4448386 0.4448386 0.5109095 0.5109095 0.5409910 0.5409910 0.5669689 0.5669689 0.6221445 0.6221445 0.7393814 0.7393814 0.8273011 0.8273011 0.8653068 0.8653068 0.9457982 0.9457982 1.2880929 1.2880929 1.3810484 1.3810484 1.4777957 1.4777957 1.5185053 1.5185053 1.5384186 1.5384186 1.6847722 1.6847722 1.7254440 1.7254440 1.8048572 1.8048572 1.8521539 1.8521539 1.9658630 1.9658630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14648 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251921 -5.7251921 -3.2454907 -3.2454907 -3.2396245 -3.2396245 -3.2141573 -3.2141573 -1.9870492 -1.9870492 -1.9840453 -1.9840453 -1.9826811 -1.9826811 -1.9816903 -1.9816903 -1.9781684 -1.9781684 -1.9778816 -1.9778816 -1.9770732 -1.9770732 -1.9765054 -1.9765054 -1.9745849 -1.9745849 -1.9731847 -1.9731847 -0.3417835 -0.3417835 -0.1077381 -0.1077381 0.2123754 0.2123754 0.3770447 0.3770447 0.4448646 0.4448646 0.5111498 0.5111498 0.5410182 0.5410182 0.5671232 0.5671232 0.6221225 0.6221225 0.7398757 0.7398757 0.8272590 0.8272590 0.8651885 0.8651885 0.9466091 0.9466091 1.2883424 1.2883424 1.3817852 1.3817852 1.4775342 1.4775342 1.5188588 1.5188588 1.5378488 1.5378488 1.6847096 1.6847096 1.7256307 1.7256307 1.8047835 1.8047835 1.8520799 1.8520799 1.9654959 1.9654959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14593 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251926 -5.7251926 -3.2454849 -3.2454849 -3.2396252 -3.2396252 -3.2141579 -3.2141579 -1.9870531 -1.9870531 -1.9840435 -1.9840435 -1.9826862 -1.9826862 -1.9816889 -1.9816889 -1.9781669 -1.9781669 -1.9778798 -1.9778798 -1.9770736 -1.9770736 -1.9765067 -1.9765067 -1.9745851 -1.9745851 -1.9731848 -1.9731848 -0.3419727 -0.3419727 -0.1078806 -0.1078806 0.2122016 0.2122016 0.3769162 0.3769162 0.4448905 0.4448905 0.5113874 0.5113874 0.5410457 0.5410457 0.5672782 0.5672782 0.6221003 0.6221003 0.7403712 0.7403712 0.8272177 0.8272177 0.8650700 0.8650700 0.9474211 0.9474211 1.2885882 1.2885882 1.3825245 1.3825245 1.4772554 1.4772554 1.5192183 1.5192183 1.5372851 1.5372851 1.6846456 1.6846456 1.7258103 1.7258103 1.8047124 1.8047124 1.8520213 1.8520213 1.9651258 1.9651258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.027 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14537 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251931 -5.7251931 -3.2454790 -3.2454790 -3.2396258 -3.2396258 -3.2141584 -3.2141584 -1.9870569 -1.9870569 -1.9840418 -1.9840418 -1.9826913 -1.9826913 -1.9816875 -1.9816875 -1.9781655 -1.9781655 -1.9778780 -1.9778780 -1.9770741 -1.9770741 -1.9765081 -1.9765081 -1.9745853 -1.9745853 -1.9731849 -1.9731849 -0.3421613 -0.3421613 -0.1080226 -0.1080226 0.2120283 0.2120283 0.3767878 0.3767878 0.4449162 0.4449162 0.5116221 0.5116221 0.5410734 0.5410734 0.5674337 0.5674337 0.6220778 0.6220778 0.7408681 0.7408681 0.8271773 0.8271773 0.8649512 0.8649512 0.9482343 0.9482343 1.2888304 1.2888304 1.3832663 1.3832663 1.4769595 1.4769595 1.5195834 1.5195834 1.5367281 1.5367281 1.6845797 1.6845797 1.7259828 1.7259828 1.8046445 1.8046445 1.8519778 1.8519778 1.9647527 1.9647527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14482 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251935 -5.7251935 -3.2454724 -3.2454724 -3.2396261 -3.2396261 -3.2141582 -3.2141582 -1.9870598 -1.9870598 -1.9840127 -1.9840127 -1.9826954 -1.9826954 -1.9816840 -1.9816840 -1.9781612 -1.9781612 -1.9778590 -1.9778590 -1.9770730 -1.9770730 -1.9765057 -1.9765057 -1.9745830 -1.9745830 -1.9731561 -1.9731561 -0.3423491 -0.3423491 -0.1081640 -0.1081640 0.2118557 0.2118557 0.3766599 0.3766599 0.4449462 0.4449462 0.5118541 0.5118541 0.5411017 0.5411017 0.5675999 0.5675999 0.6220576 0.6220576 0.7413696 0.7413696 0.8271409 0.8271409 0.8648336 0.8648336 0.9490498 0.9490498 1.2890693 1.2890693 1.3840107 1.3840107 1.4766470 1.4766470 1.5199539 1.5199539 1.5361782 1.5361782 1.6845125 1.6845125 1.7261484 1.7261484 1.8045832 1.8045832 1.8519527 1.8519527 1.9643767 1.9643767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14427 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251939 -5.7251939 -3.2454666 -3.2454666 -3.2396267 -3.2396267 -3.2141588 -3.2141588 -1.9870636 -1.9870636 -1.9840109 -1.9840109 -1.9827005 -1.9827005 -1.9816826 -1.9816826 -1.9781598 -1.9781598 -1.9778572 -1.9778572 -1.9770734 -1.9770734 -1.9765070 -1.9765070 -1.9745832 -1.9745832 -1.9731563 -1.9731563 -0.3425362 -0.3425362 -0.1083050 -0.1083050 0.2116836 0.2116836 0.3765318 0.3765318 0.4449717 0.4449717 0.5120832 0.5120832 0.5411298 0.5411298 0.5677565 0.5677565 0.6220344 0.6220344 0.7418690 0.7418690 0.8271022 0.8271022 0.8647145 0.8647145 0.9498651 0.9498651 1.2893044 1.2893044 1.3847572 1.3847572 1.4763176 1.4763176 1.5203289 1.5203289 1.5356355 1.5356355 1.6844421 1.6844421 1.7263065 1.7263065 1.8045236 1.8045236 1.8519380 1.8519380 1.9639975 1.9639975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14372 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251944 -5.7251944 -3.2454609 -3.2454609 -3.2396274 -3.2396274 -3.2141593 -3.2141593 -1.9870673 -1.9870673 -1.9840092 -1.9840092 -1.9827056 -1.9827056 -1.9816812 -1.9816812 -1.9781584 -1.9781584 -1.9778554 -1.9778554 -1.9770738 -1.9770738 -1.9765084 -1.9765084 -1.9745834 -1.9745834 -1.9731565 -1.9731565 -0.3427227 -0.3427227 -0.1084456 -0.1084456 0.2115120 0.2115120 0.3764040 0.3764040 0.4449970 0.4449970 0.5123096 0.5123096 0.5411582 0.5411582 0.5679136 0.5679136 0.6220110 0.6220110 0.7423696 0.7423696 0.8270644 0.8270644 0.8645952 0.8645952 0.9506814 0.9506814 1.2895360 1.2895360 1.3855059 1.3855059 1.4759718 1.4759718 1.5207080 1.5207080 1.5351007 1.5351007 1.6843691 1.6843691 1.7264575 1.7264575 1.8044690 1.8044690 1.8519370 1.8519370 1.9636152 1.9636152 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14317 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251948 -5.7251948 -3.2454551 -3.2454551 -3.2396280 -3.2396280 -3.2141598 -3.2141598 -1.9870711 -1.9870711 -1.9840075 -1.9840075 -1.9827106 -1.9827106 -1.9816799 -1.9816799 -1.9781570 -1.9781570 -1.9778535 -1.9778535 -1.9770742 -1.9770742 -1.9765097 -1.9765097 -1.9745836 -1.9745836 -1.9731567 -1.9731567 -0.3429085 -0.3429085 -0.1085857 -0.1085857 0.2113410 0.2113410 0.3762762 0.3762762 0.4450221 0.4450221 0.5125333 0.5125333 0.5411868 0.5411868 0.5680713 0.5680713 0.6219872 0.6219872 0.7428714 0.7428714 0.8270274 0.8270274 0.8644758 0.8644758 0.9514987 0.9514987 1.2897642 1.2897642 1.3862569 1.3862569 1.4756099 1.4756099 1.5210906 1.5210906 1.5345743 1.5345743 1.6842932 1.6842932 1.7266013 1.7266013 1.8044201 1.8044201 1.8519493 1.8519493 1.9632299 1.9632299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14262 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251953 -5.7251953 -3.2454494 -3.2454494 -3.2396286 -3.2396286 -3.2141603 -3.2141603 -1.9870749 -1.9870749 -1.9840057 -1.9840057 -1.9827156 -1.9827156 -1.9816785 -1.9816785 -1.9781556 -1.9781556 -1.9778517 -1.9778517 -1.9770746 -1.9770746 -1.9765110 -1.9765110 -1.9745838 -1.9745838 -1.9731568 -1.9731568 -0.3430936 -0.3430936 -0.1087253 -0.1087253 0.2111706 0.2111706 0.3761487 0.3761487 0.4450472 0.4450472 0.5127541 0.5127541 0.5412157 0.5412157 0.5682295 0.5682295 0.6219631 0.6219631 0.7433744 0.7433744 0.8269914 0.8269914 0.8643564 0.8643564 0.9523169 0.9523169 1.2899889 1.2899889 1.3870099 1.3870099 1.4752322 1.4752322 1.5214762 1.5214762 1.5340567 1.5340567 1.6842140 1.6842140 1.7267380 1.7267380 1.8043774 1.8043774 1.8519745 1.8519745 1.9628414 1.9628414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14207 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251957 -5.7251957 -3.2454436 -3.2454436 -3.2396292 -3.2396292 -3.2141608 -3.2141608 -1.9870786 -1.9870786 -1.9840040 -1.9840040 -1.9827207 -1.9827207 -1.9816771 -1.9816771 -1.9781542 -1.9781542 -1.9778499 -1.9778499 -1.9770750 -1.9770750 -1.9765123 -1.9765123 -1.9745840 -1.9745840 -1.9731570 -1.9731570 -0.3432780 -0.3432780 -0.1088645 -0.1088645 0.2110007 0.2110007 0.3760213 0.3760213 0.4450721 0.4450721 0.5129722 0.5129722 0.5412448 0.5412448 0.5683882 0.5683882 0.6219387 0.6219387 0.7438785 0.7438785 0.8269563 0.8269563 0.8642369 0.8642369 0.9531360 0.9531360 1.2902102 1.2902102 1.3877649 1.3877649 1.4748388 1.4748388 1.5218638 1.5218638 1.5335486 1.5335486 1.6841313 1.6841313 1.7268676 1.7268676 1.8043415 1.8043415 1.8520121 1.8520121 1.9624498 1.9624498 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14152 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251961 -5.7251961 -3.2454370 -3.2454370 -3.2396297 -3.2396297 -3.2141610 -3.2141610 -1.9870553 -1.9870553 -1.9840019 -1.9840019 -1.9827257 -1.9827257 -1.9816713 -1.9816713 -1.9781338 -1.9781338 -1.9778481 -1.9778481 -1.9770745 -1.9770745 -1.9765090 -1.9765090 -1.9745832 -1.9745832 -1.9731572 -1.9731572 -0.3434617 -0.3434617 -0.1090031 -0.1090031 0.2108315 0.2108315 0.3758944 0.3758944 0.4450988 0.4450988 0.5131885 0.5131885 0.5412806 0.5412806 0.5685495 0.5685495 0.6219194 0.6219194 0.7443837 0.7443837 0.8269227 0.8269227 0.8641174 0.8641174 0.9539561 0.9539561 1.2904283 1.2904283 1.3885218 1.3885218 1.4744303 1.4744303 1.5222528 1.5222528 1.5330513 1.5330513 1.6840466 1.6840466 1.7269907 1.7269907 1.8043141 1.8043141 1.8520634 1.8520634 1.9620555 1.9620555 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14097 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251966 -5.7251966 -3.2454313 -3.2454313 -3.2396303 -3.2396303 -3.2141615 -3.2141615 -1.9870590 -1.9870590 -1.9840002 -1.9840002 -1.9827306 -1.9827306 -1.9816700 -1.9816700 -1.9781325 -1.9781325 -1.9778463 -1.9778463 -1.9770749 -1.9770749 -1.9765104 -1.9765104 -1.9745834 -1.9745834 -1.9731574 -1.9731574 -0.3436447 -0.3436447 -0.1091413 -0.1091413 0.2106628 0.2106628 0.3757674 0.3757674 0.4451235 0.4451235 0.5134011 0.5134011 0.5413101 0.5413101 0.5687092 0.5687092 0.6218944 0.6218944 0.7448899 0.7448899 0.8268895 0.8268895 0.8639980 0.8639980 0.9547769 0.9547769 1.2906429 1.2906429 1.3892805 1.3892805 1.4740066 1.4740066 1.5226417 1.5226417 1.5325649 1.5325649 1.6839560 1.6839560 1.7271064 1.7271064 1.8042933 1.8042933 1.8521246 1.8521246 1.9616576 1.9616576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14042 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251970 -5.7251970 -3.2454257 -3.2454257 -3.2396309 -3.2396309 -3.2141621 -3.2141621 -1.9870628 -1.9870628 -1.9839985 -1.9839985 -1.9827356 -1.9827356 -1.9816686 -1.9816686 -1.9781311 -1.9781311 -1.9778445 -1.9778445 -1.9770753 -1.9770753 -1.9765117 -1.9765117 -1.9745836 -1.9745836 -1.9731576 -1.9731576 -0.3438271 -0.3438271 -0.1092790 -0.1092790 0.2104947 0.2104947 0.3756406 0.3756406 0.4451480 0.4451480 0.5136110 0.5136110 0.5413399 0.5413399 0.5688695 0.5688695 0.6218691 0.6218691 0.7453972 0.7453972 0.8268573 0.8268573 0.8638785 0.8638785 0.9555984 0.9555984 1.2908542 1.2908542 1.3900409 1.3900409 1.4735683 1.4735683 1.5230293 1.5230293 1.5320910 1.5320910 1.6838610 1.6838610 1.7272152 1.7272152 1.8042807 1.8042807 1.8521969 1.8521969 1.9612564 1.9612564 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13987 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251974 -5.7251974 -3.2454200 -3.2454200 -3.2396315 -3.2396315 -3.2141626 -3.2141626 -1.9870665 -1.9870665 -1.9839968 -1.9839968 -1.9827406 -1.9827406 -1.9816672 -1.9816672 -1.9781298 -1.9781298 -1.9778428 -1.9778428 -1.9770757 -1.9770757 -1.9765130 -1.9765130 -1.9745838 -1.9745838 -1.9731578 -1.9731578 -0.3440087 -0.3440087 -0.1094163 -0.1094163 0.2103272 0.2103272 0.3755141 0.3755141 0.4451724 0.4451724 0.5138182 0.5138182 0.5413698 0.5413698 0.5690302 0.5690302 0.6218435 0.6218435 0.7459054 0.7459054 0.8268261 0.8268261 0.8637592 0.8637592 0.9564207 0.9564207 1.2910623 1.2910623 1.3908028 1.3908028 1.4731155 1.4731155 1.5234138 1.5234138 1.5316315 1.5316315 1.6837613 1.6837613 1.7273173 1.7273173 1.8042769 1.8042769 1.8522799 1.8522799 1.9608520 1.9608520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2894.762 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13932 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251979 -5.7251979 -3.2454144 -3.2454144 -3.2396321 -3.2396321 -3.2141631 -3.2141631 -1.9870702 -1.9870702 -1.9839951 -1.9839951 -1.9827455 -1.9827455 -1.9816659 -1.9816659 -1.9781285 -1.9781285 -1.9778410 -1.9778410 -1.9770762 -1.9770762 -1.9765143 -1.9765143 -1.9745840 -1.9745840 -1.9731580 -1.9731580 -0.3441897 -0.3441897 -0.1095530 -0.1095530 0.2101602 0.2101602 0.3753877 0.3753877 0.4451967 0.4451967 0.5140227 0.5140227 0.5414000 0.5414000 0.5691915 0.5691915 0.6218175 0.6218175 0.7464146 0.7464146 0.8267959 0.8267959 0.8636399 0.8636399 0.9572437 0.9572437 1.2912672 1.2912672 1.3915662 1.3915662 1.4726487 1.4726487 1.5237924 1.5237924 1.5311887 1.5311887 1.6836566 1.6836566 1.7274130 1.7274130 1.8042822 1.8042822 1.8523732 1.8523732 1.9604443 1.9604443 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13877 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251983 -5.7251983 -3.2454087 -3.2454087 -3.2396327 -3.2396327 -3.2141636 -3.2141636 -1.9870740 -1.9870740 -1.9839934 -1.9839934 -1.9827504 -1.9827504 -1.9816645 -1.9816645 -1.9781272 -1.9781272 -1.9778392 -1.9778392 -1.9770766 -1.9770766 -1.9765156 -1.9765156 -1.9745842 -1.9745842 -1.9731581 -1.9731581 -0.3443700 -0.3443700 -0.1096893 -0.1096893 0.2099938 0.2099938 0.3752615 0.3752615 0.4452208 0.4452208 0.5142245 0.5142245 0.5414305 0.5414305 0.5693532 0.5693532 0.6217913 0.6217913 0.7469248 0.7469248 0.8267668 0.8267668 0.8635207 0.8635207 0.9580673 0.9580673 1.2914689 1.2914689 1.3923310 1.3923310 1.4721681 1.4721681 1.5241619 1.5241619 1.5307660 1.5307660 1.6835466 1.6835466 1.7275023 1.7275023 1.8042972 1.8042972 1.8524765 1.8524765 1.9600334 1.9600334 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13822 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251988 -5.7251988 -3.2454031 -3.2454031 -3.2396334 -3.2396334 -3.2141641 -3.2141641 -1.9870777 -1.9870777 -1.9839917 -1.9839917 -1.9827554 -1.9827554 -1.9816632 -1.9816632 -1.9781258 -1.9781258 -1.9778374 -1.9778374 -1.9770770 -1.9770770 -1.9765169 -1.9765169 -1.9745844 -1.9745844 -1.9731583 -1.9731583 -0.3445496 -0.3445496 -0.1098251 -0.1098251 0.2098280 0.2098280 0.3751356 0.3751356 0.4452448 0.4452448 0.5144236 0.5144236 0.5414611 0.5414611 0.5695154 0.5695154 0.6217648 0.6217648 0.7474357 0.7474357 0.8267387 0.8267387 0.8634017 0.8634017 0.9588917 0.9588917 1.2916674 1.2916674 1.3930970 1.3930970 1.4716740 1.4716740 1.5245169 1.5245169 1.5303683 1.5303683 1.6834310 1.6834310 1.7275854 1.7275854 1.8043221 1.8043221 1.8525893 1.8525893 1.9596192 1.9596192 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13767 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251992 -5.7251992 -3.2453975 -3.2453975 -3.2396340 -3.2396340 -3.2141646 -3.2141646 -1.9870814 -1.9870814 -1.9839900 -1.9839900 -1.9827603 -1.9827603 -1.9816618 -1.9816618 -1.9781245 -1.9781245 -1.9778356 -1.9778356 -1.9770774 -1.9770774 -1.9765182 -1.9765182 -1.9745846 -1.9745846 -1.9731585 -1.9731585 -0.3447285 -0.3447285 -0.1099604 -0.1099604 0.2096628 0.2096628 0.3750098 0.3750098 0.4452687 0.4452687 0.5146200 0.5146200 0.5414920 0.5414920 0.5696780 0.5696780 0.6217379 0.6217379 0.7479476 0.7479476 0.8267116 0.8267116 0.8632829 0.8632829 0.9597166 0.9597166 1.2918628 1.2918628 1.3938641 1.3938641 1.4711669 1.4711669 1.5248500 1.5248500 1.5300032 1.5300032 1.6833096 1.6833096 1.7276627 1.7276627 1.8043573 1.8043573 1.8527112 1.8527112 1.9592016 1.9592016 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13711 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251996 -5.7251996 -3.2453919 -3.2453919 -3.2396346 -3.2396346 -3.2141651 -3.2141651 -1.9870850 -1.9870850 -1.9839883 -1.9839883 -1.9827651 -1.9827651 -1.9816605 -1.9816605 -1.9781232 -1.9781232 -1.9778339 -1.9778339 -1.9770778 -1.9770778 -1.9765195 -1.9765195 -1.9745848 -1.9745848 -1.9731587 -1.9731587 -0.3449067 -0.3449067 -0.1100953 -0.1100953 0.2094982 0.2094982 0.3748843 0.3748843 0.4452925 0.4452925 0.5148138 0.5148138 0.5415230 0.5415230 0.5698411 0.5698411 0.6217108 0.6217108 0.7484602 0.7484602 0.8266857 0.8266857 0.8631642 0.8631642 0.9605421 0.9605421 1.2920552 1.2920552 1.3946321 1.3946321 1.4706470 1.4706470 1.5251498 1.5251498 1.5296816 1.5296816 1.6831821 1.6831821 1.7277342 1.7277342 1.8044031 1.8044031 1.8528420 1.8528420 1.9587807 1.9587807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2894.762 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13656 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252001 -5.7252001 -3.2453864 -3.2453864 -3.2396352 -3.2396352 -3.2141656 -3.2141656 -1.9870887 -1.9870887 -1.9839866 -1.9839866 -1.9827700 -1.9827700 -1.9816591 -1.9816591 -1.9781219 -1.9781219 -1.9778321 -1.9778321 -1.9770782 -1.9770782 -1.9765208 -1.9765208 -1.9745850 -1.9745850 -1.9731588 -1.9731588 -0.3450843 -0.3450843 -0.1102296 -0.1102296 0.2093342 0.2093342 0.3747591 0.3747591 0.4453162 0.4453162 0.5150050 0.5150050 0.5415543 0.5415543 0.5700046 0.5700046 0.6216833 0.6216833 0.7489736 0.7489736 0.8266608 0.8266608 0.8630458 0.8630458 0.9613681 0.9613681 1.2922445 1.2922445 1.3954010 1.3954010 1.4701147 1.4701147 1.5254001 1.5254001 1.5294197 1.5294197 1.6830481 1.6830481 1.7278003 1.7278003 1.8044599 1.8044599 1.8529811 1.8529811 1.9583564 1.9583564 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2894.762 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13601 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252005 -5.7252005 -3.2453808 -3.2453808 -3.2396358 -3.2396358 -3.2141661 -3.2141661 -1.9870924 -1.9870924 -1.9839850 -1.9839850 -1.9827749 -1.9827749 -1.9816578 -1.9816578 -1.9781206 -1.9781206 -1.9778304 -1.9778304 -1.9770786 -1.9770786 -1.9765220 -1.9765220 -1.9745852 -1.9745852 -1.9731590 -1.9731590 -0.3452611 -0.3452611 -0.1103635 -0.1103635 0.2091707 0.2091707 0.3746340 0.3746340 0.4453398 0.4453398 0.5151935 0.5151935 0.5415858 0.5415858 0.5701686 0.5701686 0.6216556 0.6216556 0.7494877 0.7494877 0.8266371 0.8266371 0.8629275 0.8629275 0.9621947 0.9621947 1.2924309 1.2924309 1.3961705 1.3961705 1.4695704 1.4695704 1.5255798 1.5255798 1.5292384 1.5292384 1.6829074 1.6829074 1.7278613 1.7278613 1.8045278 1.8045278 1.8531283 1.8531283 1.9579287 1.9579287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13546 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252009 -5.7252009 -3.2453753 -3.2453753 -3.2396364 -3.2396364 -3.2141666 -3.2141666 -1.9870960 -1.9870960 -1.9839833 -1.9839833 -1.9827797 -1.9827797 -1.9816564 -1.9816564 -1.9781193 -1.9781193 -1.9778286 -1.9778286 -1.9770790 -1.9770790 -1.9765233 -1.9765233 -1.9745854 -1.9745854 -1.9731592 -1.9731592 -0.3454372 -0.3454372 -0.1104969 -0.1104969 0.2090078 0.2090078 0.3745093 0.3745093 0.4453632 0.4453632 0.5153794 0.5153794 0.5416175 0.5416175 0.5703330 0.5703330 0.6216275 0.6216275 0.7500024 0.7500024 0.8266145 0.8266145 0.8628096 0.8628096 0.9630217 0.9630217 1.2926143 1.2926143 1.3969406 1.3969406 1.4690145 1.4690145 1.5256674 1.5256674 1.5291590 1.5291590 1.6827597 1.6827597 1.7279174 1.7279174 1.8046071 1.8046071 1.8532832 1.8532832 1.9574976 1.9574976 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13491 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252014 -5.7252014 -3.2453698 -3.2453698 -3.2396370 -3.2396370 -3.2141671 -3.2141671 -1.9870997 -1.9870997 -1.9839816 -1.9839816 -1.9827845 -1.9827845 -1.9816551 -1.9816551 -1.9781180 -1.9781180 -1.9778269 -1.9778269 -1.9770794 -1.9770794 -1.9765246 -1.9765246 -1.9745856 -1.9745856 -1.9731594 -1.9731594 -0.3456127 -0.3456127 -0.1106298 -0.1106298 0.2088456 0.2088456 0.3743847 0.3743847 0.4453865 0.4453865 0.5155627 0.5155627 0.5416494 0.5416494 0.5704978 0.5704978 0.6215992 0.6215992 0.7505179 0.7505179 0.8265931 0.8265931 0.8626919 0.8626919 0.9638492 0.9638492 1.2927947 1.2927947 1.3977109 1.3977109 1.4684474 1.4684474 1.5256513 1.5256513 1.5291929 1.5291929 1.6826047 1.6826047 1.7279690 1.7279690 1.8046979 1.8046979 1.8534456 1.8534456 1.9570631 1.9570631 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13436 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252018 -5.7252018 -3.2453643 -3.2453643 -3.2396376 -3.2396376 -3.2141676 -3.2141676 -1.9871033 -1.9871033 -1.9839799 -1.9839799 -1.9827893 -1.9827893 -1.9816537 -1.9816537 -1.9781167 -1.9781167 -1.9778251 -1.9778251 -1.9770798 -1.9770798 -1.9765258 -1.9765258 -1.9745858 -1.9745858 -1.9731595 -1.9731595 -0.3457875 -0.3457875 -0.1107622 -0.1107622 0.2086839 0.2086839 0.3742605 0.3742605 0.4454097 0.4454097 0.5157434 0.5157434 0.5416815 0.5416815 0.5706630 0.5706630 0.6215705 0.6215705 0.7510338 0.7510338 0.8265729 0.8265729 0.8625745 0.8625745 0.9646772 0.9646772 1.2929722 1.2929722 1.3984814 1.3984814 1.4678695 1.4678695 1.5255379 1.5255379 1.5293336 1.5293336 1.6824422 1.6824422 1.7280164 1.7280164 1.8048006 1.8048006 1.8536150 1.8536150 1.9566250 1.9566250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13381 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252022 -5.7252022 -3.2453588 -3.2453588 -3.2396382 -3.2396382 -3.2141681 -3.2141681 -1.9871069 -1.9871069 -1.9839783 -1.9839783 -1.9827941 -1.9827941 -1.9816524 -1.9816524 -1.9781154 -1.9781154 -1.9778234 -1.9778234 -1.9770802 -1.9770802 -1.9765271 -1.9765271 -1.9745860 -1.9745860 -1.9731597 -1.9731597 -0.3459615 -0.3459615 -0.1108942 -0.1108942 0.2085228 0.2085228 0.3741364 0.3741364 0.4454328 0.4454328 0.5159216 0.5159216 0.5417138 0.5417138 0.5708286 0.5708286 0.6215416 0.6215416 0.7515504 0.7515504 0.8265538 0.8265538 0.8624574 0.8624574 0.9655055 0.9655055 1.2931469 1.2931469 1.3992519 1.3992519 1.4672811 1.4672811 1.5253475 1.5253475 1.5295605 1.5295605 1.6822718 1.6822718 1.7280600 1.7280600 1.8049151 1.8049151 1.8537911 1.8537911 1.9561835 1.9561835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13326 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252026 -5.7252026 -3.2453533 -3.2453533 -3.2396387 -3.2396387 -3.2141686 -3.2141686 -1.9871105 -1.9871105 -1.9839766 -1.9839766 -1.9827989 -1.9827989 -1.9816511 -1.9816511 -1.9781141 -1.9781141 -1.9778216 -1.9778216 -1.9770806 -1.9770806 -1.9765283 -1.9765283 -1.9745861 -1.9745861 -1.9731599 -1.9731599 -0.3461349 -0.3461349 -0.1110256 -0.1110256 0.2083623 0.2083623 0.3740127 0.3740127 0.4454557 0.4454557 0.5160972 0.5160972 0.5417463 0.5417463 0.5709946 0.5709946 0.6215123 0.6215123 0.7520674 0.7520674 0.8265360 0.8265360 0.8623406 0.8623406 0.9663342 0.9663342 1.2933188 1.2933188 1.4000221 1.4000221 1.4666828 1.4666828 1.5251033 1.5251033 1.5298503 1.5298503 1.6820935 1.6820935 1.7281000 1.7281000 1.8050417 1.8050417 1.8539738 1.8539738 1.9557385 1.9557385 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13271 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252031 -5.7252031 -3.2453479 -3.2453479 -3.2396393 -3.2396393 -3.2141690 -3.2141690 -1.9871141 -1.9871141 -1.9839750 -1.9839750 -1.9828037 -1.9828037 -1.9816498 -1.9816498 -1.9781129 -1.9781129 -1.9778199 -1.9778199 -1.9770810 -1.9770810 -1.9765295 -1.9765295 -1.9745863 -1.9745863 -1.9731601 -1.9731601 -0.3463076 -0.3463076 -0.1111566 -0.1111566 0.2082024 0.2082024 0.3738892 0.3738892 0.4454786 0.4454786 0.5162703 0.5162703 0.5417790 0.5417790 0.5711610 0.5711610 0.6214827 0.6214827 0.7525849 0.7525849 0.8265195 0.8265195 0.8622242 0.8622242 0.9671633 0.9671633 1.2934879 1.2934879 1.4007918 1.4007918 1.4660750 1.4660750 1.5248241 1.5248241 1.5301839 1.5301839 1.6819068 1.6819068 1.7281369 1.7281369 1.8051803 1.8051803 1.8541626 1.8541626 1.9552899 1.9552899 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13216 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252035 -5.7252035 -3.2453425 -3.2453425 -3.2396399 -3.2396399 -3.2141695 -3.2141695 -1.9871177 -1.9871177 -1.9839733 -1.9839733 -1.9828084 -1.9828084 -1.9816484 -1.9816484 -1.9781116 -1.9781116 -1.9778182 -1.9778182 -1.9770814 -1.9770814 -1.9765308 -1.9765308 -1.9745865 -1.9745865 -1.9731602 -1.9731602 -0.3464796 -0.3464796 -0.1112871 -0.1112871 0.2080431 0.2080431 0.3737660 0.3737660 0.4455013 0.4455013 0.5164408 0.5164408 0.5418119 0.5418119 0.5713277 0.5713277 0.6214529 0.6214529 0.7531028 0.7531028 0.8265042 0.8265042 0.8621082 0.8621082 0.9679927 0.9679927 1.2936542 1.2936542 1.4015607 1.4015607 1.4654582 1.4654582 1.5245234 1.5245234 1.5305477 1.5305477 1.6817115 1.6817115 1.7281710 1.7281710 1.8053310 1.8053310 1.8543573 1.8543573 1.9548378 1.9548378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13161 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252039 -5.7252039 -3.2453371 -3.2453371 -3.2396405 -3.2396405 -3.2141700 -3.2141700 -1.9871213 -1.9871213 -1.9839717 -1.9839717 -1.9828131 -1.9828131 -1.9816471 -1.9816471 -1.9781103 -1.9781103 -1.9778164 -1.9778164 -1.9770818 -1.9770818 -1.9765320 -1.9765320 -1.9745867 -1.9745867 -1.9731604 -1.9731604 -0.3466509 -0.3466509 -0.1114170 -0.1114170 0.2078843 0.2078843 0.3736430 0.3736430 0.4455239 0.4455239 0.5166089 0.5166089 0.5418449 0.5418449 0.5714948 0.5714948 0.6214227 0.6214227 0.7536211 0.7536211 0.8264902 0.8264902 0.8619925 0.8619925 0.9688223 0.9688223 1.2938178 1.2938178 1.4023287 1.4023287 1.4648328 1.4648328 1.5242100 1.5242100 1.5309325 1.5309325 1.6815075 1.6815075 1.7282028 1.7282028 1.8054939 1.8054939 1.8545576 1.8545576 1.9543821 1.9543821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13106 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252043 -5.7252043 -3.2453317 -3.2453317 -3.2396411 -3.2396411 -3.2141705 -3.2141705 -1.9871248 -1.9871248 -1.9839701 -1.9839701 -1.9828179 -1.9828179 -1.9816458 -1.9816458 -1.9781090 -1.9781090 -1.9778147 -1.9778147 -1.9770822 -1.9770822 -1.9765332 -1.9765332 -1.9745869 -1.9745869 -1.9731606 -1.9731606 -0.3468216 -0.3468216 -0.1115465 -0.1115465 0.2077262 0.2077262 0.3735204 0.3735204 0.4455465 0.4455465 0.5167745 0.5167745 0.5418781 0.5418781 0.5716623 0.5716623 0.6213923 0.6213923 0.7541397 0.7541397 0.8264775 0.8264775 0.8618773 0.8618773 0.9696523 0.9696523 1.2939788 1.2939788 1.4030954 1.4030954 1.4641993 1.4641993 1.5238899 1.5238899 1.5313324 1.5313324 1.6812944 1.6812944 1.7282326 1.7282326 1.8056690 1.8056690 1.8547634 1.8547634 1.9539228 1.9539228 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13051 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252047 -5.7252047 -3.2453263 -3.2453263 -3.2396417 -3.2396417 -3.2141710 -3.2141710 -1.9871284 -1.9871284 -1.9839684 -1.9839684 -1.9828225 -1.9828225 -1.9816445 -1.9816445 -1.9781078 -1.9781078 -1.9778130 -1.9778130 -1.9770826 -1.9770826 -1.9765344 -1.9765344 -1.9745871 -1.9745871 -1.9731607 -1.9731607 -0.3469915 -0.3469915 -0.1116755 -0.1116755 0.2075687 0.2075687 0.3733980 0.3733980 0.4455688 0.4455688 0.5169377 0.5169377 0.5419115 0.5419115 0.5718300 0.5718300 0.6213615 0.6213615 0.7546585 0.7546585 0.8264662 0.8264662 0.8617625 0.8617625 0.9704824 0.9704824 1.2941370 1.2941370 1.4038605 1.4038605 1.4635584 1.4635584 1.5235670 1.5235670 1.5317432 1.5317432 1.6810721 1.6810721 1.7282608 1.7282608 1.8058563 1.8058563 1.8549742 1.8549742 1.9534598 1.9534598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12996 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252052 -5.7252052 -3.2453209 -3.2453209 -3.2396423 -3.2396423 -3.2141715 -3.2141715 -1.9871319 -1.9871319 -1.9839668 -1.9839668 -1.9828272 -1.9828272 -1.9816432 -1.9816432 -1.9781065 -1.9781065 -1.9778113 -1.9778113 -1.9770830 -1.9770830 -1.9765357 -1.9765357 -1.9745873 -1.9745873 -1.9731609 -1.9731609 -0.3471607 -0.3471607 -0.1118040 -0.1118040 0.2074118 0.2074118 0.3732759 0.3732759 0.4455911 0.4455911 0.5170984 0.5170984 0.5419451 0.5419451 0.5719982 0.5719982 0.6213304 0.6213304 0.7551776 0.7551776 0.8264562 0.8264562 0.8616481 0.8616481 0.9713128 0.9713128 1.2942927 1.2942927 1.4046237 1.4046237 1.4629106 1.4629106 1.5232438 1.5232438 1.5321620 1.5321620 1.6808404 1.6808404 1.7282878 1.7282878 1.8060556 1.8060556 1.8551899 1.8551899 1.9529933 1.9529933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12941 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252056 -5.7252056 -3.2453156 -3.2453156 -3.2396428 -3.2396428 -3.2141719 -3.2141719 -1.9871354 -1.9871354 -1.9839652 -1.9839652 -1.9828319 -1.9828319 -1.9816418 -1.9816418 -1.9781052 -1.9781052 -1.9778096 -1.9778096 -1.9770834 -1.9770834 -1.9765369 -1.9765369 -1.9745874 -1.9745874 -1.9731611 -1.9731611 -0.3473292 -0.3473292 -0.1119321 -0.1119321 0.2072554 0.2072554 0.3731541 0.3731541 0.4456133 0.4456133 0.5172567 0.5172567 0.5419788 0.5419788 0.5721666 0.5721666 0.6212991 0.6212991 0.7556968 0.7556968 0.8264476 0.8264476 0.8615342 0.8615342 0.9721434 0.9721434 1.2944458 1.2944458 1.4053846 1.4053846 1.4622564 1.4622564 1.5229221 1.5229221 1.5325869 1.5325869 1.6805991 1.6805991 1.7283141 1.7283141 1.8062670 1.8062670 1.8554103 1.8554103 1.9525230 1.9525230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12885 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252060 -5.7252060 -3.2453103 -3.2453103 -3.2396434 -3.2396434 -3.2141724 -3.2141724 -1.9871390 -1.9871390 -1.9839635 -1.9839635 -1.9828365 -1.9828365 -1.9816405 -1.9816405 -1.9781040 -1.9781040 -1.9778079 -1.9778079 -1.9770838 -1.9770838 -1.9765381 -1.9765381 -1.9745876 -1.9745876 -1.9731612 -1.9731612 -0.3474971 -0.3474971 -0.1120596 -0.1120596 0.2070997 0.2070997 0.3730326 0.3730326 0.4456353 0.4456353 0.5174126 0.5174126 0.5420127 0.5420127 0.5723353 0.5723353 0.6212674 0.6212674 0.7562161 0.7562161 0.8264405 0.8264405 0.8614208 0.8614208 0.9729741 0.9729741 1.2945963 1.2945963 1.4061428 1.4061428 1.4615964 1.4615964 1.5226033 1.5226033 1.5330165 1.5330165 1.6803480 1.6803480 1.7283400 1.7283400 1.8064903 1.8064903 1.8556351 1.8556351 1.9520491 1.9520491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12830 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252064 -5.7252064 -3.2453049 -3.2453049 -3.2396440 -3.2396440 -3.2141729 -3.2141729 -1.9871425 -1.9871425 -1.9839619 -1.9839619 -1.9828412 -1.9828412 -1.9816392 -1.9816392 -1.9781027 -1.9781027 -1.9778062 -1.9778062 -1.9770842 -1.9770842 -1.9765392 -1.9765392 -1.9745878 -1.9745878 -1.9731614 -1.9731614 -0.3476642 -0.3476642 -0.1121866 -0.1121866 0.2069446 0.2069446 0.3729114 0.3729114 0.4456573 0.4456573 0.5175661 0.5175661 0.5420467 0.5420467 0.5725043 0.5725043 0.6212355 0.6212355 0.7567355 0.7567355 0.8264348 0.8264348 0.8613079 0.8613079 0.9738049 0.9738049 1.2947443 1.2947443 1.4068979 1.4068979 1.4609314 1.4609314 1.5222882 1.5222882 1.5334495 1.5334495 1.6800870 1.6800870 1.7283660 1.7283660 1.8067255 1.8067255 1.8558642 1.8558642 1.9515716 1.9515716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12775 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252068 -5.7252068 -3.2452997 -3.2452997 -3.2396446 -3.2396446 -3.2141734 -3.2141734 -1.9871459 -1.9871459 -1.9839603 -1.9839603 -1.9828458 -1.9828458 -1.9816379 -1.9816379 -1.9781014 -1.9781014 -1.9778045 -1.9778045 -1.9770846 -1.9770846 -1.9765404 -1.9765404 -1.9745880 -1.9745880 -1.9731616 -1.9731616 -0.3478307 -0.3478307 -0.1123132 -0.1123132 0.2067900 0.2067900 0.3727906 0.3727906 0.4456791 0.4456791 0.5177173 0.5177173 0.5420809 0.5420809 0.5726736 0.5726736 0.6212032 0.6212032 0.7572549 0.7572549 0.8264305 0.8264305 0.8611955 0.8611955 0.9746359 0.9746359 1.2948898 1.2948898 1.4076495 1.4076495 1.4602621 1.4602621 1.5219775 1.5219775 1.5338852 1.5338852 1.6798158 1.6798158 1.7283924 1.7283924 1.8069724 1.8069724 1.8560972 1.8560972 1.9510903 1.9510903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12720 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252072 -5.7252072 -3.2452944 -3.2452944 -3.2396451 -3.2396451 -3.2141738 -3.2141738 -1.9871494 -1.9871494 -1.9839587 -1.9839587 -1.9828504 -1.9828504 -1.9816366 -1.9816366 -1.9781002 -1.9781002 -1.9778028 -1.9778028 -1.9770850 -1.9770850 -1.9765416 -1.9765416 -1.9745881 -1.9745881 -1.9731617 -1.9731617 -0.3479964 -0.3479964 -0.1124392 -0.1124392 0.2066361 0.2066361 0.3726700 0.3726700 0.4457008 0.4457008 0.5178661 0.5178661 0.5421152 0.5421152 0.5728432 0.5728432 0.6211707 0.6211707 0.7577742 0.7577742 0.8264278 0.8264278 0.8610836 0.8610836 0.9754669 0.9754669 1.2950328 1.2950328 1.4083969 1.4083969 1.4595891 1.4595891 1.5216715 1.5216715 1.5343228 1.5343228 1.6795345 1.6795345 1.7284196 1.7284196 1.8072309 1.8072309 1.8563341 1.8563341 1.9506052 1.9506052 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12665 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252076 -5.7252076 -3.2452891 -3.2452891 -3.2396457 -3.2396457 -3.2141743 -3.2141743 -1.9871529 -1.9871529 -1.9839571 -1.9839571 -1.9828550 -1.9828550 -1.9816353 -1.9816353 -1.9780989 -1.9780989 -1.9778011 -1.9778011 -1.9770854 -1.9770854 -1.9765428 -1.9765428 -1.9745883 -1.9745883 -1.9731619 -1.9731619 -0.3481615 -0.3481615 -0.1125648 -0.1125648 0.2064828 0.2064828 0.3725497 0.3725497 0.4457225 0.4457225 0.5180126 0.5180126 0.5421497 0.5421497 0.5730130 0.5730130 0.6211378 0.6211378 0.7582934 0.7582934 0.8264265 0.8264265 0.8609723 0.8609723 0.9762980 0.9762980 1.2951734 1.2951734 1.4091396 1.4091396 1.4589133 1.4589133 1.5213708 1.5213708 1.5347620 1.5347620 1.6792427 1.6792427 1.7284481 1.7284481 1.8075009 1.8075009 1.8565746 1.8565746 1.9501165 1.9501165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12610 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252081 -5.7252081 -3.2452839 -3.2452839 -3.2396463 -3.2396463 -3.2141748 -3.2141748 -1.9871563 -1.9871563 -1.9839555 -1.9839555 -1.9828595 -1.9828595 -1.9816341 -1.9816341 -1.9780977 -1.9780977 -1.9777994 -1.9777994 -1.9770858 -1.9770858 -1.9765440 -1.9765440 -1.9745885 -1.9745885 -1.9731620 -1.9731620 -0.3483259 -0.3483259 -0.1126898 -0.1126898 0.2063301 0.2063301 0.3724298 0.3724298 0.4457440 0.4457440 0.5181569 0.5181569 0.5421843 0.5421843 0.5731831 0.5731831 0.6211047 0.6211047 0.7588125 0.7588125 0.8264268 0.8264268 0.8608616 0.8608616 0.9771292 0.9771292 1.2953117 1.2953117 1.4098769 1.4098769 1.4582355 1.4582355 1.5210754 1.5210754 1.5352022 1.5352022 1.6789405 1.6789405 1.7284781 1.7284781 1.8077821 1.8077821 1.8568185 1.8568185 1.9496240 1.9496240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12555 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252085 -5.7252085 -3.2452794 -3.2452794 -3.2396470 -3.2396470 -3.2141753 -3.2141753 -1.9871678 -1.9871678 -1.9839629 -1.9839629 -1.9829002 -1.9829002 -1.9816481 -1.9816481 -1.9781007 -1.9781007 -1.9778115 -1.9778115 -1.9770862 -1.9770862 -1.9765480 -1.9765480 -1.9745897 -1.9745897 -1.9731630 -1.9731630 -0.3484896 -0.3484896 -0.1128145 -0.1128145 0.2061775 0.2061775 0.3723085 0.3723085 0.4457648 0.4457648 0.5182960 0.5182960 0.5422161 0.5422161 0.5733504 0.5733504 0.6210705 0.6210705 0.7593308 0.7593308 0.8264278 0.8264278 0.8607508 0.8607508 0.9779581 0.9779581 1.2954473 1.2954473 1.4106075 1.4106075 1.4575545 1.4575545 1.5207852 1.5207852 1.5356412 1.5356412 1.6786249 1.6786249 1.7285090 1.7285090 1.8080737 1.8080737 1.8570639 1.8570639 1.9491265 1.9491265 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12500 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252089 -5.7252089 -3.2452742 -3.2452742 -3.2396476 -3.2396476 -3.2141758 -3.2141758 -1.9871713 -1.9871713 -1.9839614 -1.9839614 -1.9829048 -1.9829048 -1.9816469 -1.9816469 -1.9780995 -1.9780995 -1.9778099 -1.9778099 -1.9770866 -1.9770866 -1.9765492 -1.9765492 -1.9745899 -1.9745899 -1.9731631 -1.9731631 -0.3486525 -0.3486525 -0.1129386 -0.1129386 0.2060260 0.2060260 0.3721892 0.3721892 0.4457860 0.4457860 0.5184357 0.5184357 0.5422510 0.5422510 0.5735210 0.5735210 0.6210368 0.6210368 0.7598493 0.7598493 0.8264313 0.8264313 0.8606413 0.8606413 0.9787892 0.9787892 1.2955809 1.2955809 1.4113319 1.4113319 1.4568755 1.4568755 1.5205010 1.5205010 1.5360825 1.5360825 1.6783016 1.6783016 1.7285433 1.7285433 1.8083769 1.8083769 1.8573142 1.8573142 1.9486264 1.9486264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12445 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252093 -5.7252093 -3.2452690 -3.2452690 -3.2396481 -3.2396481 -3.2141762 -3.2141762 -1.9871747 -1.9871747 -1.9839598 -1.9839598 -1.9829093 -1.9829093 -1.9816457 -1.9816457 -1.9780983 -1.9780983 -1.9778083 -1.9778083 -1.9770870 -1.9770870 -1.9765503 -1.9765503 -1.9745901 -1.9745901 -1.9731633 -1.9731633 -0.3488148 -0.3488148 -0.1130621 -0.1130621 0.2058751 0.2058751 0.3720702 0.3720702 0.4458072 0.4458072 0.5185732 0.5185732 0.5422859 0.5422859 0.5736918 0.5736918 0.6210028 0.6210028 0.7603675 0.7603675 0.8264365 0.8264365 0.8605324 0.8605324 0.9796203 0.9796203 1.2957121 1.2957121 1.4120486 1.4120486 1.4561977 1.4561977 1.5202225 1.5202225 1.5365238 1.5365238 1.6779676 1.6779676 1.7285803 1.7285803 1.8086908 1.8086908 1.8575674 1.8575674 1.9481226 1.9481226 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12390 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252097 -5.7252097 -3.2452638 -3.2452638 -3.2396487 -3.2396487 -3.2141767 -3.2141767 -1.9871781 -1.9871781 -1.9839583 -1.9839583 -1.9829139 -1.9829139 -1.9816445 -1.9816445 -1.9780971 -1.9780971 -1.9778067 -1.9778067 -1.9770874 -1.9770874 -1.9765515 -1.9765515 -1.9745902 -1.9745902 -1.9731634 -1.9731634 -0.3489764 -0.3489764 -0.1131852 -0.1131852 0.2057248 0.2057248 0.3719516 0.3719516 0.4458283 0.4458283 0.5187085 0.5187085 0.5423210 0.5423210 0.5738628 0.5738628 0.6209685 0.6209685 0.7608853 0.7608853 0.8264433 0.8264433 0.8604241 0.8604241 0.9804513 0.9804513 1.2958411 1.2958411 1.4127566 1.4127566 1.4555221 1.4555221 1.5199498 1.5199498 1.5369650 1.5369650 1.6776229 1.6776229 1.7286202 1.7286202 1.8090152 1.8090152 1.8578235 1.8578235 1.9476150 1.9476150 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12335 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252101 -5.7252101 -3.2452587 -3.2452587 -3.2396492 -3.2396492 -3.2141772 -3.2141772 -1.9871815 -1.9871815 -1.9839567 -1.9839567 -1.9829184 -1.9829184 -1.9816432 -1.9816432 -1.9780958 -1.9780958 -1.9778050 -1.9778050 -1.9770878 -1.9770878 -1.9765526 -1.9765526 -1.9745904 -1.9745904 -1.9731636 -1.9731636 -0.3491373 -0.3491373 -0.1133077 -0.1133077 0.2055751 0.2055751 0.3718333 0.3718333 0.4458493 0.4458493 0.5188416 0.5188416 0.5423562 0.5423562 0.5740339 0.5740339 0.6209338 0.6209338 0.7614026 0.7614026 0.8264518 0.8264518 0.8603164 0.8603164 0.9812822 0.9812822 1.2959678 1.2959678 1.4134547 1.4134547 1.4548500 1.4548500 1.5196829 1.5196829 1.5374058 1.5374058 1.6772675 1.6772675 1.7286635 1.7286635 1.8093498 1.8093498 1.8580822 1.8580822 1.9471036 1.9471036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12280 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252105 -5.7252105 -3.2452536 -3.2452536 -3.2396498 -3.2396498 -3.2141776 -3.2141776 -1.9871849 -1.9871849 -1.9839552 -1.9839552 -1.9829230 -1.9829230 -1.9816420 -1.9816420 -1.9780946 -1.9780946 -1.9778034 -1.9778034 -1.9770882 -1.9770882 -1.9765537 -1.9765537 -1.9745906 -1.9745906 -1.9731637 -1.9731637 -0.3492975 -0.3492975 -0.1134298 -0.1134298 0.2054261 0.2054261 0.3717153 0.3717153 0.4458701 0.4458701 0.5189726 0.5189726 0.5423914 0.5423914 0.5742053 0.5742053 0.6208989 0.6208989 0.7619194 0.7619194 0.8264621 0.8264621 0.8602095 0.8602095 0.9821130 0.9821130 1.2960923 1.2960923 1.4141417 1.4141417 1.4541829 1.4541829 1.5194218 1.5194218 1.5378462 1.5378462 1.6769014 1.6769014 1.7287103 1.7287103 1.8096945 1.8096945 1.8583433 1.8583433 1.9465885 1.9465885 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12225 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252109 -5.7252109 -3.2452485 -3.2452485 -3.2396504 -3.2396504 -3.2141781 -3.2141781 -1.9871883 -1.9871883 -1.9839537 -1.9839537 -1.9829275 -1.9829275 -1.9816408 -1.9816408 -1.9780934 -1.9780934 -1.9778018 -1.9778018 -1.9770886 -1.9770886 -1.9765549 -1.9765549 -1.9745908 -1.9745908 -1.9731639 -1.9731639 -0.3494570 -0.3494570 -0.1135513 -0.1135513 0.2052776 0.2052776 0.3715977 0.3715977 0.4458909 0.4458909 0.5191014 0.5191014 0.5424268 0.5424268 0.5743768 0.5743768 0.6208637 0.6208637 0.7624355 0.7624355 0.8264741 0.8264741 0.8601032 0.8601032 0.9829437 0.9829437 1.2962146 1.2962146 1.4148162 1.4148162 1.4535223 1.4535223 1.5191664 1.5191664 1.5382859 1.5382859 1.6765246 1.6765246 1.7287611 1.7287611 1.8100490 1.8100490 1.8586069 1.8586069 1.9460695 1.9460695 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12170 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252113 -5.7252113 -3.2452434 -3.2452434 -3.2396509 -3.2396509 -3.2141785 -3.2141785 -1.9871917 -1.9871917 -1.9839521 -1.9839521 -1.9829320 -1.9829320 -1.9816396 -1.9816396 -1.9780922 -1.9780922 -1.9778002 -1.9778002 -1.9770890 -1.9770890 -1.9765560 -1.9765560 -1.9745909 -1.9745909 -1.9731640 -1.9731640 -0.3496158 -0.3496158 -0.1136724 -0.1136724 0.2051298 0.2051298 0.3714804 0.3714804 0.4459115 0.4459115 0.5192281 0.5192281 0.5424622 0.5424622 0.5745485 0.5745485 0.6208282 0.6208282 0.7629510 0.7629510 0.8264879 0.8264879 0.8599977 0.8599977 0.9837742 0.9837742 1.2963347 1.2963347 1.4154766 1.4154766 1.4528701 1.4528701 1.5189168 1.5189168 1.5387247 1.5387247 1.6761371 1.6761371 1.7288160 1.7288160 1.8104130 1.8104130 1.8588727 1.8588727 1.9455467 1.9455467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12115 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252117 -5.7252117 -3.2452383 -3.2452383 -3.2396515 -3.2396515 -3.2141790 -3.2141790 -1.9871950 -1.9871950 -1.9839506 -1.9839506 -1.9829364 -1.9829364 -1.9816384 -1.9816384 -1.9780910 -1.9780910 -1.9777986 -1.9777986 -1.9770893 -1.9770893 -1.9765571 -1.9765571 -1.9745911 -1.9745911 -1.9731642 -1.9731642 -0.3497739 -0.3497739 -0.1137930 -0.1137930 0.2049825 0.2049825 0.3713635 0.3713635 0.4459320 0.4459320 0.5193527 0.5193527 0.5424978 0.5424978 0.5747204 0.5747204 0.6207924 0.6207924 0.7634658 0.7634658 0.8265035 0.8265035 0.8598929 0.8598929 0.9846045 0.9846045 1.2964527 1.2964527 1.4161211 1.4161211 1.4522282 1.4522282 1.5186730 1.5186730 1.5391626 1.5391626 1.6757391 1.6757391 1.7288753 1.7288753 1.8107864 1.8107864 1.8591405 1.8591405 1.9450202 1.9450202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12059 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252121 -5.7252121 -3.2452332 -3.2452332 -3.2396520 -3.2396520 -3.2141794 -3.2141794 -1.9871984 -1.9871984 -1.9839491 -1.9839491 -1.9829409 -1.9829409 -1.9816372 -1.9816372 -1.9780898 -1.9780898 -1.9777970 -1.9777970 -1.9770897 -1.9770897 -1.9765582 -1.9765582 -1.9745913 -1.9745913 -1.9731643 -1.9731643 -0.3499313 -0.3499313 -0.1139130 -0.1139130 0.2048359 0.2048359 0.3712469 0.3712469 0.4459525 0.4459525 0.5194753 0.5194753 0.5425334 0.5425334 0.5748924 0.5748924 0.6207563 0.6207563 0.7639798 0.7639798 0.8265210 0.8265210 0.8597888 0.8597888 0.9854346 0.9854346 1.2965687 1.2965687 1.4167477 1.4167477 1.4515987 1.4515987 1.5184348 1.5184348 1.5395994 1.5395994 1.6753304 1.6753304 1.7289392 1.7289392 1.8111688 1.8111688 1.8594104 1.8594104 1.9444899 1.9444899 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12004 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252125 -5.7252125 -3.2452278 -3.2452278 -3.2396526 -3.2396526 -3.2141799 -3.2141799 -1.9871746 -1.9871746 -1.9839353 -1.9839353 -1.9829307 -1.9829307 -1.9816138 -1.9816138 -1.9780726 -1.9780726 -1.9777922 -1.9777922 -1.9770878 -1.9770878 -1.9765543 -1.9765543 -1.9745887 -1.9745887 -1.9731612 -1.9731612 -0.3500878 -0.3500878 -0.1140325 -0.1140325 0.2046900 0.2046900 0.3711309 0.3711309 0.4459732 0.4459732 0.5195972 0.5195972 0.5425710 0.5425710 0.5750670 0.5750670 0.6207204 0.6207204 0.7644931 0.7644931 0.8265410 0.8265410 0.8596865 0.8596865 0.9862672 0.9862672 1.2966830 1.2966830 1.4173636 1.4173636 1.4509878 1.4509878 1.5182030 1.5182030 1.5400398 1.5400398 1.6749135 1.6749135 1.7290126 1.7290126 1.8115616 1.8115616 1.8596848 1.8596848 1.9439584 1.9439584 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11949 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252129 -5.7252129 -3.2452228 -3.2452228 -3.2396531 -3.2396531 -3.2141803 -3.2141803 -1.9871779 -1.9871779 -1.9839338 -1.9839338 -1.9829352 -1.9829352 -1.9816127 -1.9816127 -1.9780714 -1.9780714 -1.9777906 -1.9777906 -1.9770882 -1.9770882 -1.9765554 -1.9765554 -1.9745888 -1.9745888 -1.9731614 -1.9731614 -0.3502438 -0.3502438 -0.1141516 -0.1141516 0.2045446 0.2045446 0.3710150 0.3710150 0.4459935 0.4459935 0.5197157 0.5197157 0.5426068 0.5426068 0.5752392 0.5752392 0.6206837 0.6206837 0.7650052 0.7650052 0.8265624 0.8265624 0.8595839 0.8595839 0.9870968 0.9870968 1.2967948 1.2967948 1.4179472 1.4179472 1.4503909 1.4503909 1.5179761 1.5179761 1.5404741 1.5404741 1.6744840 1.6744840 1.7290865 1.7290865 1.8119613 1.8119613 1.8599583 1.8599583 1.9434205 1.9434205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11894 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252133 -5.7252133 -3.2452178 -3.2452178 -3.2396536 -3.2396536 -3.2141808 -3.2141808 -1.9871813 -1.9871813 -1.9839324 -1.9839324 -1.9829396 -1.9829396 -1.9816116 -1.9816116 -1.9780703 -1.9780703 -1.9777890 -1.9777890 -1.9770886 -1.9770886 -1.9765565 -1.9765565 -1.9745890 -1.9745890 -1.9731615 -1.9731615 -0.3503991 -0.3503991 -0.1142701 -0.1142701 0.2043998 0.2043998 0.3708995 0.3708995 0.4460136 0.4460136 0.5198322 0.5198322 0.5426426 0.5426426 0.5754116 0.5754116 0.6206467 0.6206467 0.7655164 0.7655164 0.8265856 0.8265856 0.8594822 0.8594822 0.9879261 0.9879261 1.2969046 1.2969046 1.4185054 1.4185054 1.4498144 1.4498144 1.5177547 1.5177547 1.5409070 1.5409070 1.6740442 1.6740442 1.7291657 1.7291657 1.8123693 1.8123693 1.8602334 1.8602334 1.9428790 1.9428790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11839 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252136 -5.7252136 -3.2452128 -3.2452128 -3.2396542 -3.2396542 -3.2141812 -3.2141812 -1.9871846 -1.9871846 -1.9839309 -1.9839309 -1.9829440 -1.9829440 -1.9816105 -1.9816105 -1.9780692 -1.9780692 -1.9777874 -1.9777874 -1.9770890 -1.9770890 -1.9765576 -1.9765576 -1.9745892 -1.9745892 -1.9731617 -1.9731617 -0.3505537 -0.3505537 -0.1143881 -0.1143881 0.2042556 0.2042556 0.3707844 0.3707844 0.4460336 0.4460336 0.5199468 0.5199468 0.5426785 0.5426785 0.5755840 0.5755840 0.6206095 0.6206095 0.7660264 0.7660264 0.8266109 0.8266109 0.8593813 0.8593813 0.9887551 0.9887551 1.2970123 1.2970123 1.4190349 1.4190349 1.4492618 1.4492618 1.5175388 1.5175388 1.5413384 1.5413384 1.6735942 1.6735942 1.7292503 1.7292503 1.8127853 1.8127853 1.8605101 1.8605101 1.9423336 1.9423336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11784 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252140 -5.7252140 -3.2452079 -3.2452079 -3.2396547 -3.2396547 -3.2141816 -3.2141816 -1.9871880 -1.9871880 -1.9839295 -1.9839295 -1.9829484 -1.9829484 -1.9816093 -1.9816093 -1.9780680 -1.9780680 -1.9777859 -1.9777859 -1.9770893 -1.9770893 -1.9765587 -1.9765587 -1.9745894 -1.9745894 -1.9731618 -1.9731618 -0.3507076 -0.3507076 -0.1145056 -0.1145056 0.2041121 0.2041121 0.3706696 0.3706696 0.4460535 0.4460535 0.5200594 0.5200594 0.5427144 0.5427144 0.5757565 0.5757565 0.6205719 0.6205719 0.7665353 0.7665353 0.8266383 0.8266383 0.8592813 0.8592813 0.9895838 0.9895838 1.2971181 1.2971181 1.4195323 1.4195323 1.4487364 1.4487364 1.5173284 1.5173284 1.5417683 1.5417683 1.6731343 1.6731343 1.7293405 1.7293405 1.8132090 1.8132090 1.8607883 1.8607883 1.9417846 1.9417846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11729 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252144 -5.7252144 -3.2452029 -3.2452029 -3.2396553 -3.2396553 -3.2141821 -3.2141821 -1.9871913 -1.9871913 -1.9839280 -1.9839280 -1.9829528 -1.9829528 -1.9816082 -1.9816082 -1.9780669 -1.9780669 -1.9777843 -1.9777843 -1.9770897 -1.9770897 -1.9765598 -1.9765598 -1.9745895 -1.9745895 -1.9731620 -1.9731620 -0.3508608 -0.3508608 -0.1146227 -0.1146227 0.2039691 0.2039691 0.3705552 0.3705552 0.4460733 0.4460733 0.5201701 0.5201701 0.5427503 0.5427503 0.5759291 0.5759291 0.6205341 0.6205341 0.7670429 0.7670429 0.8266677 0.8266677 0.8591821 0.8591821 0.9904122 0.9904122 1.2972220 1.2972220 1.4199940 1.4199940 1.4482423 1.4482423 1.5171234 1.5171234 1.5421964 1.5421964 1.6726646 1.6726646 1.7294364 1.7294364 1.8136402 1.8136402 1.8610678 1.8610678 1.9412319 1.9412319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11674 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252148 -5.7252148 -3.2451980 -3.2451980 -3.2396556 -3.2396556 -3.2141823 -3.2141823 -1.9871907 -1.9871907 -1.9839248 -1.9839248 -1.9829531 -1.9829531 -1.9815952 -1.9815952 -1.9780603 -1.9780603 -1.9777826 -1.9777826 -1.9770899 -1.9770899 -1.9765284 -1.9765284 -1.9745868 -1.9745868 -1.9731551 -1.9731551 -0.3510133 -0.3510133 -0.1147390 -0.1147390 0.2038269 0.2038269 0.3704413 0.3704413 0.4460944 0.4460944 0.5202805 0.5202805 0.5427866 0.5427866 0.5761023 0.5761023 0.6204966 0.6204966 0.7675506 0.7675506 0.8267012 0.8267012 0.8590842 0.8590842 0.9912402 0.9912402 1.2973244 1.2973244 1.4204168 1.4204168 1.4477837 1.4477837 1.5169250 1.5169250 1.5426244 1.5426244 1.6721853 1.6721853 1.7295387 1.7295387 1.8140793 1.8140793 1.8613496 1.8613496 1.9406762 1.9406762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11619 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252152 -5.7252152 -3.2451931 -3.2451931 -3.2396561 -3.2396561 -3.2141828 -3.2141828 -1.9871940 -1.9871940 -1.9839234 -1.9839234 -1.9829575 -1.9829575 -1.9815940 -1.9815940 -1.9780592 -1.9780592 -1.9777811 -1.9777811 -1.9770903 -1.9770903 -1.9765295 -1.9765295 -1.9745869 -1.9745869 -1.9731553 -1.9731553 -0.3511651 -0.3511651 -0.1148550 -0.1148550 0.2036852 0.2036852 0.3703276 0.3703276 0.4461140 0.4461140 0.5203875 0.5203875 0.5428226 0.5428226 0.5762750 0.5762750 0.6204582 0.6204582 0.7680555 0.7680555 0.8267349 0.8267349 0.8589869 0.8589869 0.9920678 0.9920678 1.2974244 1.2974244 1.4207948 1.4207948 1.4473646 1.4473646 1.5167307 1.5167307 1.5430490 1.5430490 1.6716964 1.6716964 1.7296463 1.7296463 1.8145247 1.8145247 1.8616316 1.8616316 1.9401162 1.9401162 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11564 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252156 -5.7252156 -3.2451882 -3.2451882 -3.2396566 -3.2396566 -3.2141832 -3.2141832 -1.9871973 -1.9871973 -1.9839219 -1.9839219 -1.9829618 -1.9829618 -1.9815929 -1.9815929 -1.9780581 -1.9780581 -1.9777795 -1.9777795 -1.9770907 -1.9770907 -1.9765306 -1.9765306 -1.9745871 -1.9745871 -1.9731554 -1.9731554 -0.3513162 -0.3513162 -0.1149705 -0.1149705 0.2035441 0.2035441 0.3702144 0.3702144 0.4461335 0.4461335 0.5204926 0.5204926 0.5428586 0.5428586 0.5764478 0.5764478 0.6204195 0.6204195 0.7685590 0.7685590 0.8267707 0.8267707 0.8588904 0.8588904 0.9928949 0.9928949 1.2975226 1.2975226 1.4211244 1.4211244 1.4469895 1.4469895 1.5165417 1.5165417 1.5434717 1.5434717 1.6711981 1.6711981 1.7297599 1.7297599 1.8149767 1.8149767 1.8619148 1.8619148 1.9395525 1.9395525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11509 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252159 -5.7252159 -3.2451833 -3.2451833 -3.2396572 -3.2396572 -3.2141836 -3.2141836 -1.9872006 -1.9872006 -1.9839205 -1.9839205 -1.9829661 -1.9829661 -1.9815918 -1.9815918 -1.9780569 -1.9780569 -1.9777780 -1.9777780 -1.9770911 -1.9770911 -1.9765317 -1.9765317 -1.9745873 -1.9745873 -1.9731556 -1.9731556 -0.3514666 -0.3514666 -0.1150855 -0.1150855 0.2034037 0.2034037 0.3701015 0.3701015 0.4461529 0.4461529 0.5205958 0.5205958 0.5428947 0.5428947 0.5766206 0.5766206 0.6203805 0.6203805 0.7690609 0.7690609 0.8268087 0.8268087 0.8587949 0.8587949 0.9937216 0.9937216 1.2976189 1.2976189 1.4214013 1.4214013 1.4466629 1.4466629 1.5163579 1.5163579 1.5438924 1.5438924 1.6706907 1.6706907 1.7298796 1.7298796 1.8154351 1.8154351 1.8621990 1.8621990 1.9389852 1.9389852 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11454 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252163 -5.7252163 -3.2451784 -3.2451784 -3.2396577 -3.2396577 -3.2141841 -3.2141841 -1.9872038 -1.9872038 -1.9839191 -1.9839191 -1.9829704 -1.9829704 -1.9815907 -1.9815907 -1.9780558 -1.9780558 -1.9777764 -1.9777764 -1.9770914 -1.9770914 -1.9765329 -1.9765329 -1.9745874 -1.9745874 -1.9731557 -1.9731557 -0.3516163 -0.3516163 -0.1152000 -0.1152000 0.2032639 0.2032639 0.3699890 0.3699890 0.4461721 0.4461721 0.5206973 0.5206973 0.5429308 0.5429308 0.5767935 0.5767935 0.6203412 0.6203412 0.7695612 0.7695612 0.8268491 0.8268491 0.8587003 0.8587003 0.9945478 0.9945478 1.2977134 1.2977134 1.4216216 1.4216216 1.4463890 1.4463890 1.5161793 1.5161793 1.5443111 1.5443111 1.6701744 1.6701744 1.7300055 1.7300055 1.8158996 1.8158996 1.8624842 1.8624842 1.9384144 1.9384144 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11399 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252167 -5.7252167 -3.2451736 -3.2451736 -3.2396582 -3.2396582 -3.2141845 -3.2141845 -1.9872071 -1.9872071 -1.9839176 -1.9839176 -1.9829747 -1.9829747 -1.9815896 -1.9815896 -1.9780547 -1.9780547 -1.9777749 -1.9777749 -1.9770918 -1.9770918 -1.9765340 -1.9765340 -1.9745876 -1.9745876 -1.9731559 -1.9731559 -0.3517653 -0.3517653 -0.1153139 -0.1153139 0.2031247 0.2031247 0.3698769 0.3698769 0.4461913 0.4461913 0.5207970 0.5207970 0.5429669 0.5429669 0.5769663 0.5769663 0.6203016 0.6203016 0.7700597 0.7700597 0.8268917 0.8268917 0.8586068 0.8586068 0.9953735 0.9953735 1.2978061 1.2978061 1.4217814 1.4217814 1.4461715 1.4461715 1.5160059 1.5160059 1.5447277 1.5447277 1.6696494 1.6696494 1.7301375 1.7301375 1.8163700 1.8163700 1.8627703 1.8627703 1.9378401 1.9378401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11344 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252171 -5.7252171 -3.2451688 -3.2451688 -3.2396587 -3.2396587 -3.2141849 -3.2141849 -1.9872103 -1.9872103 -1.9839162 -1.9839162 -1.9829790 -1.9829790 -1.9815885 -1.9815885 -1.9780536 -1.9780536 -1.9777734 -1.9777734 -1.9770922 -1.9770922 -1.9765351 -1.9765351 -1.9745878 -1.9745878 -1.9731560 -1.9731560 -0.3519136 -0.3519136 -0.1154274 -0.1154274 0.2029861 0.2029861 0.3697652 0.3697652 0.4462104 0.4462104 0.5208949 0.5208949 0.5430029 0.5430029 0.5771392 0.5771392 0.6202617 0.6202617 0.7705565 0.7705565 0.8269366 0.8269366 0.8585142 0.8585142 0.9961987 0.9961987 1.2978970 1.2978970 1.4218778 1.4218778 1.4460138 1.4460138 1.5158377 1.5158377 1.5451422 1.5451422 1.6691159 1.6691159 1.7302758 1.7302758 1.8168459 1.8168459 1.8630572 1.8630572 1.9372623 1.9372623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11289 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252175 -5.7252175 -3.2451640 -3.2451640 -3.2396593 -3.2396593 -3.2141854 -3.2141854 -1.9872136 -1.9872136 -1.9839148 -1.9839148 -1.9829832 -1.9829832 -1.9815874 -1.9815874 -1.9780525 -1.9780525 -1.9777719 -1.9777719 -1.9770926 -1.9770926 -1.9765362 -1.9765362 -1.9745879 -1.9745879 -1.9731562 -1.9731562 -0.3520612 -0.3520612 -0.1155403 -0.1155403 0.2028481 0.2028481 0.3696539 0.3696539 0.4462293 0.4462293 0.5209912 0.5209912 0.5430390 0.5430390 0.5773120 0.5773120 0.6202216 0.6202216 0.7710514 0.7710514 0.8269840 0.8269840 0.8584228 0.8584228 0.9970234 0.9970234 1.2979862 1.2979862 1.4219084 1.4219084 1.4459179 1.4459179 1.5156745 1.5156745 1.5455544 1.5455544 1.6685742 1.6685742 1.7304204 1.7304204 1.8173272 1.8173272 1.8633449 1.8633449 1.9366811 1.9366811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11233 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252178 -5.7252178 -3.2451592 -3.2451592 -3.2396597 -3.2396597 -3.2141858 -3.2141858 -1.9872165 -1.9872165 -1.9839009 -1.9839009 -1.9829875 -1.9829875 -1.9815687 -1.9815687 -1.9780482 -1.9780482 -1.9777613 -1.9777613 -1.9770876 -1.9770876 -1.9765341 -1.9765341 -1.9745838 -1.9745838 -1.9731560 -1.9731560 -0.3522081 -0.3522081 -0.1156525 -0.1156525 0.2027108 0.2027108 0.3695431 0.3695431 0.4462486 0.4462486 0.5210858 0.5210858 0.5430763 0.5430763 0.5774859 0.5774859 0.6201816 0.6201816 0.7715444 0.7715444 0.8270343 0.8270343 0.8583324 0.8583324 0.9978476 0.9978476 1.2980742 1.2980742 1.4218723 1.4218723 1.4458864 1.4458864 1.5155170 1.5155170 1.5459645 1.5459645 1.6680248 1.6680248 1.7305714 1.7305714 1.8178135 1.8178135 1.8636335 1.8636335 1.9360986 1.9360986 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11178 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252182 -5.7252182 -3.2451544 -3.2451544 -3.2396602 -3.2396602 -3.2141862 -3.2141862 -1.9872197 -1.9872197 -1.9838995 -1.9838995 -1.9829917 -1.9829917 -1.9815677 -1.9815677 -1.9780471 -1.9780471 -1.9777598 -1.9777598 -1.9770880 -1.9770880 -1.9765352 -1.9765352 -1.9745840 -1.9745840 -1.9731561 -1.9731561 -0.3523542 -0.3523542 -0.1157644 -0.1157644 0.2025741 0.2025741 0.3694326 0.3694326 0.4462673 0.4462673 0.5211786 0.5211786 0.5431123 0.5431123 0.5776587 0.5776587 0.6201408 0.6201408 0.7720352 0.7720352 0.8270866 0.8270866 0.8582430 0.8582430 0.9986711 0.9986711 1.2981599 1.2981599 1.4217685 1.4217685 1.4459175 1.4459175 1.5153640 1.5153640 1.5463722 1.5463722 1.6674672 1.6674672 1.7307284 1.7307284 1.8183046 1.8183046 1.8639225 1.8639225 1.9355107 1.9355107 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11123 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252185 -5.7252185 -3.2451497 -3.2451497 -3.2396608 -3.2396608 -3.2141866 -3.2141866 -1.9872229 -1.9872229 -1.9838981 -1.9838981 -1.9829959 -1.9829959 -1.9815666 -1.9815666 -1.9780460 -1.9780460 -1.9777584 -1.9777584 -1.9770884 -1.9770884 -1.9765363 -1.9765363 -1.9745841 -1.9745841 -1.9731563 -1.9731563 -0.3524997 -0.3524997 -0.1158758 -0.1158758 0.2024380 0.2024380 0.3693225 0.3693225 0.4462860 0.4462860 0.5212698 0.5212698 0.5431484 0.5431484 0.5778314 0.5778314 0.6200998 0.6200998 0.7725239 0.7725239 0.8271413 0.8271413 0.8581548 0.8581548 0.9994940 0.9994940 1.2982440 1.2982440 1.4215984 1.4215984 1.4460114 1.4460114 1.5152161 1.5152161 1.5467775 1.5467775 1.6669021 1.6669021 1.7308918 1.7308918 1.8188001 1.8188001 1.8642123 1.8642123 1.9349196 1.9349196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11068 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252189 -5.7252189 -3.2451450 -3.2451450 -3.2396613 -3.2396613 -3.2141871 -3.2141871 -1.9872261 -1.9872261 -1.9838967 -1.9838967 -1.9830000 -1.9830000 -1.9815655 -1.9815655 -1.9780449 -1.9780449 -1.9777569 -1.9777569 -1.9770888 -1.9770888 -1.9765373 -1.9765373 -1.9745843 -1.9745843 -1.9731564 -1.9731564 -0.3526445 -0.3526445 -0.1159867 -0.1159867 0.2023026 0.2023026 0.3692128 0.3692128 0.4463045 0.4463045 0.5213593 0.5213593 0.5431844 0.5431844 0.5780042 0.5780042 0.6200585 0.6200585 0.7730104 0.7730104 0.8271985 0.8271985 0.8580678 0.8580678 1.0003162 1.0003162 1.2983263 1.2983263 1.4213639 1.4213639 1.4461661 1.4461661 1.5150733 1.5150733 1.5471804 1.5471804 1.6663296 1.6663296 1.7310614 1.7310614 1.8192998 1.8192998 1.8645025 1.8645025 1.9343253 1.9343253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11013 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252193 -5.7252193 -3.2451403 -3.2451403 -3.2396618 -3.2396618 -3.2141875 -3.2141875 -1.9872293 -1.9872293 -1.9838953 -1.9838953 -1.9830042 -1.9830042 -1.9815645 -1.9815645 -1.9780438 -1.9780438 -1.9777554 -1.9777554 -1.9770892 -1.9770892 -1.9765384 -1.9765384 -1.9745845 -1.9745845 -1.9731566 -1.9731566 -0.3527886 -0.3527886 -0.1160971 -0.1160971 0.2021678 0.2021678 0.3691035 0.3691035 0.4463230 0.4463230 0.5214473 0.5214473 0.5432204 0.5432204 0.5781768 0.5781768 0.6200169 0.6200169 0.7734945 0.7734945 0.8272583 0.8272583 0.8579819 0.8579819 1.0011378 1.0011378 1.2984070 1.2984070 1.4210677 1.4210677 1.4463790 1.4463790 1.5149356 1.5149356 1.5475809 1.5475809 1.6657501 1.6657501 1.7312372 1.7312372 1.8198035 1.8198035 1.8647933 1.8647933 1.9337279 1.9337279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10958 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252196 -5.7252196 -3.2451356 -3.2451356 -3.2396623 -3.2396623 -3.2141879 -3.2141879 -1.9872324 -1.9872324 -1.9838939 -1.9838939 -1.9830084 -1.9830084 -1.9815634 -1.9815634 -1.9780427 -1.9780427 -1.9777539 -1.9777539 -1.9770896 -1.9770896 -1.9765395 -1.9765395 -1.9745847 -1.9745847 -1.9731567 -1.9731567 -0.3529320 -0.3529320 -0.1162069 -0.1162069 0.2020336 0.2020336 0.3689947 0.3689947 0.4463413 0.4463413 0.5215336 0.5215336 0.5432563 0.5432563 0.5783494 0.5783494 0.6199750 0.6199750 0.7739763 0.7739763 0.8273207 0.8273207 0.8578972 0.8578972 1.0019587 1.0019587 1.2984861 1.2984861 1.4207133 1.4207133 1.4466467 1.4466467 1.5148029 1.5148029 1.5479788 1.5479788 1.6651639 1.6651639 1.7314193 1.7314193 1.8203109 1.8203109 1.8650845 1.8650845 1.9331274 1.9331274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10903 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252200 -5.7252200 -3.2451309 -3.2451309 -3.2396628 -3.2396628 -3.2141883 -3.2141883 -1.9872356 -1.9872356 -1.9838926 -1.9838926 -1.9830125 -1.9830125 -1.9815624 -1.9815624 -1.9780417 -1.9780417 -1.9777524 -1.9777524 -1.9770900 -1.9770900 -1.9765405 -1.9765405 -1.9745848 -1.9745848 -1.9731569 -1.9731569 -0.3530746 -0.3530746 -0.1163163 -0.1163163 0.2019000 0.2019000 0.3688862 0.3688862 0.4463596 0.4463596 0.5216184 0.5216184 0.5432922 0.5432922 0.5785220 0.5785220 0.6199329 0.6199329 0.7744555 0.7744555 0.8273858 0.8273858 0.8578137 0.8578137 1.0027789 1.0027789 1.2985636 1.2985636 1.4203046 1.4203046 1.4469652 1.4469652 1.5146752 1.5146752 1.5483742 1.5483742 1.6645710 1.6645710 1.7316075 1.7316075 1.8208216 1.8208216 1.8653762 1.8653762 1.9325241 1.9325241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10848 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252204 -5.7252204 -3.2451263 -3.2451263 -3.2396633 -3.2396633 -3.2141887 -3.2141887 -1.9872387 -1.9872387 -1.9838912 -1.9838912 -1.9830166 -1.9830166 -1.9815613 -1.9815613 -1.9780406 -1.9780406 -1.9777510 -1.9777510 -1.9770904 -1.9770904 -1.9765416 -1.9765416 -1.9745850 -1.9745850 -1.9731570 -1.9731570 -0.3532166 -0.3532166 -0.1164251 -0.1164251 0.2017670 0.2017670 0.3687782 0.3687782 0.4463777 0.4463777 0.5217017 0.5217017 0.5433281 0.5433281 0.5786944 0.5786944 0.6198904 0.6198904 0.7749322 0.7749322 0.8274536 0.8274536 0.8577315 0.8577315 1.0035984 1.0035984 1.2986395 1.2986395 1.4198458 1.4198458 1.4473304 1.4473304 1.5145527 1.5145527 1.5487670 1.5487670 1.6639719 1.6639719 1.7318018 1.7318018 1.8213355 1.8213355 1.8656683 1.8656683 1.9319178 1.9319178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10793 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252207 -5.7252207 -3.2451217 -3.2451217 -3.2396638 -3.2396638 -3.2141891 -3.2141891 -1.9872418 -1.9872418 -1.9838899 -1.9838899 -1.9830207 -1.9830207 -1.9815603 -1.9815603 -1.9780395 -1.9780395 -1.9777495 -1.9777495 -1.9770907 -1.9770907 -1.9765426 -1.9765426 -1.9745852 -1.9745852 -1.9731572 -1.9731572 -0.3533578 -0.3533578 -0.1165334 -0.1165334 0.2016347 0.2016347 0.3686705 0.3686705 0.4463957 0.4463957 0.5217834 0.5217834 0.5433639 0.5433639 0.5788668 0.5788668 0.6198477 0.6198477 0.7754061 0.7754061 0.8275240 0.8275240 0.8576506 0.8576506 1.0044170 1.0044170 1.2987138 1.2987138 1.4193411 1.4193411 1.4477380 1.4477380 1.5144352 1.5144352 1.5491572 1.5491572 1.6633667 1.6633667 1.7320022 1.7320022 1.8218522 1.8218522 1.8659607 1.8659607 1.9313087 1.9313087 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10738 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252211 -5.7252211 -3.2451171 -3.2451171 -3.2396643 -3.2396643 -3.2141895 -3.2141895 -1.9872449 -1.9872449 -1.9838885 -1.9838885 -1.9830247 -1.9830247 -1.9815592 -1.9815592 -1.9780385 -1.9780385 -1.9777480 -1.9777480 -1.9770911 -1.9770911 -1.9765436 -1.9765436 -1.9745854 -1.9745854 -1.9731573 -1.9731573 -0.3534984 -0.3534984 -0.1166412 -0.1166412 0.2015030 0.2015030 0.3685633 0.3685633 0.4464137 0.4464137 0.5218637 0.5218637 0.5433996 0.5433996 0.5790390 0.5790390 0.6198047 0.6198047 0.7758773 0.7758773 0.8275973 0.8275973 0.8575710 0.8575710 1.0052350 1.0052350 1.2987866 1.2987866 1.4187946 1.4187946 1.4481840 1.4481840 1.5143228 1.5143228 1.5495447 1.5495447 1.6627558 1.6627558 1.7322086 1.7322086 1.8223716 1.8223716 1.8662534 1.8662534 1.9306970 1.9306970 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10683 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252214 -5.7252214 -3.2451125 -3.2451125 -3.2396648 -3.2396648 -3.2141900 -3.2141900 -1.9872480 -1.9872480 -1.9838872 -1.9838872 -1.9830288 -1.9830288 -1.9815582 -1.9815582 -1.9780374 -1.9780374 -1.9777466 -1.9777466 -1.9770915 -1.9770915 -1.9765447 -1.9765447 -1.9745855 -1.9745855 -1.9731574 -1.9731574 -0.3536383 -0.3536383 -0.1167484 -0.1167484 0.2013720 0.2013720 0.3684566 0.3684566 0.4464315 0.4464315 0.5219424 0.5219424 0.5434353 0.5434353 0.5792112 0.5792112 0.6197613 0.6197613 0.7763456 0.7763456 0.8276733 0.8276733 0.8574927 0.8574927 1.0060520 1.0060520 1.2988579 1.2988579 1.4182104 1.4182104 1.4486643 1.4486643 1.5142156 1.5142156 1.5499295 1.5499295 1.6621393 1.6621393 1.7324209 1.7324209 1.8228932 1.8228932 1.8665463 1.8665463 1.9300827 1.9300827 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10628 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252218 -5.7252218 -3.2451080 -3.2451080 -3.2396653 -3.2396653 -3.2141904 -3.2141904 -1.9872511 -1.9872511 -1.9838858 -1.9838858 -1.9830328 -1.9830328 -1.9815571 -1.9815571 -1.9780364 -1.9780364 -1.9777451 -1.9777451 -1.9770919 -1.9770919 -1.9765457 -1.9765457 -1.9745857 -1.9745857 -1.9731576 -1.9731576 -0.3537774 -0.3537774 -0.1168552 -0.1168552 0.2012416 0.2012416 0.3683502 0.3683502 0.4464493 0.4464493 0.5220198 0.5220198 0.5434709 0.5434709 0.5793832 0.5793832 0.6197178 0.6197178 0.7768110 0.7768110 0.8277521 0.8277521 0.8574159 0.8574159 1.0068683 1.0068683 1.2989276 1.2989276 1.4175923 1.4175923 1.4491751 1.4491751 1.5141135 1.5141135 1.5503116 1.5503116 1.6615176 1.6615176 1.7326392 1.7326392 1.8234169 1.8234169 1.8668395 1.8668395 1.9294660 1.9294660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10573 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252222 -5.7252222 -3.2451034 -3.2451034 -3.2396658 -3.2396658 -3.2141908 -3.2141908 -1.9872542 -1.9872542 -1.9838845 -1.9838845 -1.9830368 -1.9830368 -1.9815561 -1.9815561 -1.9780353 -1.9780353 -1.9777437 -1.9777437 -1.9770923 -1.9770923 -1.9765467 -1.9765467 -1.9745859 -1.9745859 -1.9731577 -1.9731577 -0.3539158 -0.3539158 -0.1169614 -0.1169614 0.2011118 0.2011118 0.3682443 0.3682443 0.4464669 0.4464669 0.5220957 0.5220957 0.5435065 0.5435065 0.5795551 0.5795551 0.6196739 0.6196739 0.7772733 0.7772733 0.8278338 0.8278338 0.8573404 0.8573404 1.0076837 1.0076837 1.2989958 1.2989958 1.4169436 1.4169436 1.4497130 1.4497130 1.5140167 1.5140167 1.5506910 1.5506910 1.6608909 1.6608909 1.7328632 1.7328632 1.8239423 1.8239423 1.8671330 1.8671330 1.9288469 1.9288469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10518 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252225 -5.7252225 -3.2450987 -3.2450987 -3.2396662 -3.2396662 -3.2141912 -3.2141912 -1.9872480 -1.9872480 -1.9838662 -1.9838662 -1.9830241 -1.9830241 -1.9815534 -1.9815534 -1.9780291 -1.9780291 -1.9777384 -1.9777384 -1.9770926 -1.9770926 -1.9765459 -1.9765459 -1.9745859 -1.9745859 -1.9731555 -1.9731555 -0.3540535 -0.3540535 -0.1170671 -0.1170671 0.2009827 0.2009827 0.3681409 0.3681409 0.4464848 0.4464848 0.5221721 0.5221721 0.5435446 0.5435446 0.5797284 0.5797284 0.6196305 0.6196305 0.7777338 0.7777338 0.8279185 0.8279185 0.8572670 0.8572670 1.0084988 1.0084988 1.2990647 1.2990647 1.4162698 1.4162698 1.4502805 1.4502805 1.5139270 1.5139270 1.5510680 1.5510680 1.6602627 1.6602627 1.7330934 1.7330934 1.8244709 1.8244709 1.8674267 1.8674267 1.9282261 1.9282261 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10463 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252229 -5.7252229 -3.2450942 -3.2450942 -3.2396667 -3.2396667 -3.2141916 -3.2141916 -1.9872511 -1.9872511 -1.9838649 -1.9838649 -1.9830281 -1.9830281 -1.9815524 -1.9815524 -1.9780281 -1.9780281 -1.9777369 -1.9777369 -1.9770930 -1.9770930 -1.9765469 -1.9765469 -1.9745861 -1.9745861 -1.9731557 -1.9731557 -0.3541906 -0.3541906 -0.1171723 -0.1171723 0.2008542 0.2008542 0.3680358 0.3680358 0.4465022 0.4465022 0.5222452 0.5222452 0.5435800 0.5435800 0.5799000 0.5799000 0.6195860 0.6195860 0.7781897 0.7781897 0.8280060 0.8280060 0.8571945 0.8571945 1.0093125 1.0093125 1.2991300 1.2991300 1.4155691 1.4155691 1.4508634 1.4508634 1.5138407 1.5138407 1.5514417 1.5514417 1.6596267 1.6596267 1.7333288 1.7333288 1.8249990 1.8249990 1.8677204 1.8677204 1.9276028 1.9276028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10407 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252232 -5.7252232 -3.2450897 -3.2450897 -3.2396672 -3.2396672 -3.2141920 -3.2141920 -1.9872541 -1.9872541 -1.9838636 -1.9838636 -1.9830321 -1.9830321 -1.9815514 -1.9815514 -1.9780271 -1.9780271 -1.9777355 -1.9777355 -1.9770933 -1.9770933 -1.9765479 -1.9765479 -1.9745862 -1.9745862 -1.9731558 -1.9731558 -0.3543269 -0.3543269 -0.1172770 -0.1172770 0.2007263 0.2007263 0.3679312 0.3679312 0.4465195 0.4465195 0.5223169 0.5223169 0.5436153 0.5436153 0.5800715 0.5800715 0.6195413 0.6195413 0.7786423 0.7786423 0.8280965 0.8280965 0.8571236 0.8571236 1.0101251 1.0101251 1.2991939 1.2991939 1.4148466 1.4148466 1.4514646 1.4514646 1.5137598 1.5137598 1.5518126 1.5518126 1.6589865 1.6589865 1.7335699 1.7335699 1.8255280 1.8255280 1.8680143 1.8680143 1.9269774 1.9269774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10352 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252235 -5.7252235 -3.2450852 -3.2450852 -3.2396676 -3.2396676 -3.2141924 -3.2141924 -1.9872572 -1.9872572 -1.9838624 -1.9838624 -1.9830360 -1.9830360 -1.9815504 -1.9815504 -1.9780260 -1.9780260 -1.9777341 -1.9777341 -1.9770937 -1.9770937 -1.9765489 -1.9765489 -1.9745864 -1.9745864 -1.9731560 -1.9731560 -0.3544625 -0.3544625 -0.1173811 -0.1173811 0.2005991 0.2005991 0.3678270 0.3678270 0.4465368 0.4465368 0.5223874 0.5223874 0.5436505 0.5436505 0.5802428 0.5802428 0.6194963 0.6194963 0.7790914 0.7790914 0.8281899 0.8281899 0.8570542 0.8570542 1.0109369 1.0109369 1.2992563 1.2992563 1.4141045 1.4141045 1.4520818 1.4520818 1.5136842 1.5136842 1.5521806 1.5521806 1.6583423 1.6583423 1.7338164 1.7338164 1.8260576 1.8260576 1.8683083 1.8683083 1.9263503 1.9263503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10297 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252239 -5.7252239 -3.2450808 -3.2450808 -3.2396681 -3.2396681 -3.2141928 -3.2141928 -1.9872602 -1.9872602 -1.9838611 -1.9838611 -1.9830400 -1.9830400 -1.9815494 -1.9815494 -1.9780250 -1.9780250 -1.9777327 -1.9777327 -1.9770941 -1.9770941 -1.9765499 -1.9765499 -1.9745866 -1.9745866 -1.9731561 -1.9731561 -0.3545974 -0.3545974 -0.1174847 -0.1174847 0.2004725 0.2004725 0.3677232 0.3677232 0.4465539 0.4465539 0.5224564 0.5224564 0.5436856 0.5436856 0.5804139 0.5804139 0.6194510 0.6194510 0.7795370 0.7795370 0.8282863 0.8282863 0.8569865 0.8569865 1.0117476 1.0117476 1.2993173 1.2993173 1.4133448 1.4133448 1.4527129 1.4527129 1.5136142 1.5136142 1.5525457 1.5525457 1.6576944 1.6576944 1.7340684 1.7340684 1.8265876 1.8265876 1.8686023 1.8686023 1.9257215 1.9257215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4413.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10242 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252242 -5.7252242 -3.2450764 -3.2450764 -3.2396686 -3.2396686 -3.2141931 -3.2141931 -1.9872632 -1.9872632 -1.9838599 -1.9838599 -1.9830439 -1.9830439 -1.9815484 -1.9815484 -1.9780240 -1.9780240 -1.9777313 -1.9777313 -1.9770945 -1.9770945 -1.9765509 -1.9765509 -1.9745867 -1.9745867 -1.9731563 -1.9731563 -0.3547316 -0.3547316 -0.1175878 -0.1175878 0.2003465 0.2003465 0.3676199 0.3676199 0.4465709 0.4465709 0.5225242 0.5225242 0.5437206 0.5437206 0.5805848 0.5805848 0.6194054 0.6194054 0.7799790 0.7799790 0.8283858 0.8283858 0.8569204 0.8569204 1.0125573 1.0125573 1.2993769 1.2993769 1.4125695 1.4125695 1.4533559 1.4533559 1.5135498 1.5135498 1.5529079 1.5529079 1.6570430 1.6570430 1.7343257 1.7343257 1.8271176 1.8271176 1.8688964 1.8688964 1.9250912 1.9250912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2942.055 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10187 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252246 -5.7252246 -3.2450720 -3.2450720 -3.2396691 -3.2396691 -3.2141935 -3.2141935 -1.9872662 -1.9872662 -1.9838586 -1.9838586 -1.9830478 -1.9830478 -1.9815474 -1.9815474 -1.9780230 -1.9780230 -1.9777299 -1.9777299 -1.9770949 -1.9770949 -1.9765519 -1.9765519 -1.9745869 -1.9745869 -1.9731564 -1.9731564 -0.3548651 -0.3548651 -0.1176904 -0.1176904 0.2002212 0.2002212 0.3675171 0.3675171 0.4465879 0.4465879 0.5225907 0.5225907 0.5437555 0.5437555 0.5807556 0.5807556 0.6193595 0.6193595 0.7804173 0.7804173 0.8284882 0.8284882 0.8568560 0.8568560 1.0133660 1.0133660 1.2994351 1.2994351 1.4117801 1.4117801 1.4540092 1.4540092 1.5134910 1.5134910 1.5532672 1.5532672 1.6563883 1.6563883 1.7345882 1.7345882 1.8276474 1.8276474 1.8691905 1.8691905 1.9244596 1.9244596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10132 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252250 -5.7252250 -3.2450678 -3.2450678 -3.2396699 -3.2396699 -3.2141947 -3.2141947 -1.9872718 -1.9872718 -1.9838604 -1.9838604 -1.9830537 -1.9830537 -1.9815473 -1.9815473 -1.9780222 -1.9780222 -1.9777374 -1.9777374 -1.9771073 -1.9771073 -1.9765532 -1.9765532 -1.9746072 -1.9746072 -1.9731591 -1.9731591 -0.3549980 -0.3549980 -0.1177925 -0.1177925 0.2000960 0.2000960 0.3674132 0.3674132 0.4466046 0.4466046 0.5226560 0.5226560 0.5437892 0.5437892 0.5809260 0.5809260 0.6193063 0.6193063 0.7808505 0.7808505 0.8285924 0.8285924 0.8567921 0.8567921 1.0141730 1.0141730 1.2994919 1.2994919 1.4109780 1.4109780 1.4546709 1.4546709 1.5134372 1.5134372 1.5536235 1.5536235 1.6557307 1.6557307 1.7348517 1.7348517 1.8281762 1.8281762 1.8694845 1.8694845 1.9238268 1.9238268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10077 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252253 -5.7252253 -3.2450634 -3.2450634 -3.2396703 -3.2396703 -3.2141951 -3.2141951 -1.9872748 -1.9872748 -1.9838592 -1.9838592 -1.9830576 -1.9830576 -1.9815463 -1.9815463 -1.9780212 -1.9780212 -1.9777360 -1.9777360 -1.9771077 -1.9771077 -1.9765542 -1.9765542 -1.9746074 -1.9746074 -1.9731593 -1.9731593 -0.3551301 -0.3551301 -0.1178940 -0.1178940 0.1999720 0.1999720 0.3673113 0.3673113 0.4466214 0.4466214 0.5227200 0.5227200 0.5438239 0.5438239 0.5810963 0.5810963 0.6192598 0.6192598 0.7812811 0.7812811 0.8287010 0.8287010 0.8567312 0.8567312 1.0149795 1.0149795 1.2995475 1.2995475 1.4101648 1.4101648 1.4553401 1.4553401 1.5133900 1.5133900 1.5539768 1.5539768 1.6550703 1.6550703 1.7351244 1.7351244 1.8287047 1.8287047 1.8697786 1.8697786 1.9231931 1.9231931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10022 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252256 -5.7252256 -3.2450591 -3.2450591 -3.2396708 -3.2396708 -3.2141955 -3.2141955 -1.9872778 -1.9872778 -1.9838580 -1.9838580 -1.9830614 -1.9830614 -1.9815453 -1.9815453 -1.9780202 -1.9780202 -1.9777346 -1.9777346 -1.9771081 -1.9771081 -1.9765552 -1.9765552 -1.9746075 -1.9746075 -1.9731594 -1.9731594 -0.3552615 -0.3552615 -0.1179950 -0.1179950 0.1998486 0.1998486 0.3672098 0.3672098 0.4466380 0.4466380 0.5227828 0.5227828 0.5438585 0.5438585 0.5812665 0.5812665 0.6192131 0.6192131 0.7817077 0.7817077 0.8288127 0.8288127 0.8566722 0.8566722 1.0157850 1.0157850 1.2996016 1.2996016 1.4093414 1.4093414 1.4560153 1.4560153 1.5133486 1.5133486 1.5543271 1.5543271 1.6544074 1.6544074 1.7354020 1.7354020 1.8292320 1.8292320 1.8700726 1.8700726 1.9225587 1.9225587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09967 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252260 -5.7252260 -3.2450548 -3.2450548 -3.2396713 -3.2396713 -3.2141959 -3.2141959 -1.9872807 -1.9872807 -1.9838568 -1.9838568 -1.9830653 -1.9830653 -1.9815443 -1.9815443 -1.9780193 -1.9780193 -1.9777332 -1.9777332 -1.9771085 -1.9771085 -1.9765561 -1.9765561 -1.9746077 -1.9746077 -1.9731595 -1.9731595 -0.3553921 -0.3553921 -0.1180955 -0.1180955 0.1997258 0.1997258 0.3671087 0.3671087 0.4466545 0.4466545 0.5228444 0.5228444 0.5438930 0.5438930 0.5814365 0.5814365 0.6191661 0.6191661 0.7821302 0.7821302 0.8289275 0.8289275 0.8566152 0.8566152 1.0165893 1.0165893 1.2996545 1.2996545 1.4085090 1.4085090 1.4566954 1.4566954 1.5133134 1.5133134 1.5546744 1.5546744 1.6537422 1.6537422 1.7356846 1.7356846 1.8297578 1.8297578 1.8703666 1.8703666 1.9219237 1.9219237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09912 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252263 -5.7252263 -3.2450505 -3.2450505 -3.2396718 -3.2396718 -3.2141963 -3.2141963 -1.9872836 -1.9872836 -1.9838556 -1.9838556 -1.9830691 -1.9830691 -1.9815434 -1.9815434 -1.9780183 -1.9780183 -1.9777318 -1.9777318 -1.9771089 -1.9771089 -1.9765571 -1.9765571 -1.9746079 -1.9746079 -1.9731597 -1.9731597 -0.3555221 -0.3555221 -0.1181954 -0.1181954 0.1996037 0.1996037 0.3670081 0.3670081 0.4466710 0.4466710 0.5229048 0.5229048 0.5439273 0.5439273 0.5816062 0.5816062 0.6191189 0.6191189 0.7825487 0.7825487 0.8290453 0.8290453 0.8565600 0.8565600 1.0173924 1.0173924 1.2997061 1.2997061 1.4076685 1.4076685 1.4573794 1.4573794 1.5132842 1.5132842 1.5550187 1.5550187 1.6530750 1.6530750 1.7359718 1.7359718 1.8302820 1.8302820 1.8706604 1.8706604 1.9212885 1.9212885 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09857 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252267 -5.7252267 -3.2450462 -3.2450462 -3.2396722 -3.2396722 -3.2141967 -3.2141967 -1.9872865 -1.9872865 -1.9838543 -1.9838543 -1.9830729 -1.9830729 -1.9815424 -1.9815424 -1.9780173 -1.9780173 -1.9777304 -1.9777304 -1.9771093 -1.9771093 -1.9765580 -1.9765580 -1.9746080 -1.9746080 -1.9731598 -1.9731598 -0.3556513 -0.3556513 -0.1182949 -0.1182949 0.1994822 0.1994822 0.3669080 0.3669080 0.4466873 0.4466873 0.5229641 0.5229641 0.5439615 0.5439615 0.5817757 0.5817757 0.6190713 0.6190713 0.7829628 0.7829628 0.8291662 0.8291662 0.8565069 0.8565069 1.0181943 1.0181943 1.2997563 1.2997563 1.4068207 1.4068207 1.4580661 1.4580661 1.5132614 1.5132614 1.5553600 1.5553600 1.6524060 1.6524060 1.7362638 1.7362638 1.8308040 1.8308040 1.8709541 1.8709541 1.9206532 1.9206532 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09802 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252270 -5.7252270 -3.2450420 -3.2450420 -3.2396727 -3.2396727 -3.2141971 -3.2141971 -1.9872894 -1.9872894 -1.9838531 -1.9838531 -1.9830767 -1.9830767 -1.9815414 -1.9815414 -1.9780163 -1.9780163 -1.9777291 -1.9777291 -1.9771097 -1.9771097 -1.9765589 -1.9765589 -1.9746082 -1.9746082 -1.9731600 -1.9731600 -0.3557799 -0.3557799 -0.1183938 -0.1183938 0.1993614 0.1993614 0.3668083 0.3668083 0.4467035 0.4467035 0.5230222 0.5230222 0.5439956 0.5439956 0.5819450 0.5819450 0.6190235 0.6190235 0.7833727 0.7833727 0.8292903 0.8292903 0.8564559 0.8564559 1.0189950 1.0189950 1.2998053 1.2998053 1.4059663 1.4059663 1.4587548 1.4587548 1.5132449 1.5132449 1.5556982 1.5556982 1.6517355 1.6517355 1.7365603 1.7365603 1.8313237 1.8313237 1.8712477 1.8712477 1.9200181 1.9200181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09747 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252273 -5.7252273 -3.2450377 -3.2450377 -3.2396731 -3.2396731 -3.2141974 -3.2141974 -1.9872923 -1.9872923 -1.9838520 -1.9838520 -1.9830805 -1.9830805 -1.9815404 -1.9815404 -1.9780153 -1.9780153 -1.9777277 -1.9777277 -1.9771101 -1.9771101 -1.9765599 -1.9765599 -1.9746083 -1.9746083 -1.9731601 -1.9731601 -0.3559077 -0.3559077 -0.1184921 -0.1184921 0.1992412 0.1992412 0.3667091 0.3667091 0.4467197 0.4467197 0.5230793 0.5230793 0.5440295 0.5440295 0.5821140 0.5821140 0.6189753 0.6189753 0.7837782 0.7837782 0.8294173 0.8294173 0.8564070 0.8564070 1.0197945 1.0197945 1.2998531 1.2998531 1.4051062 1.4051062 1.4594445 1.4594445 1.5132350 1.5132350 1.5560334 1.5560334 1.6510635 1.6510635 1.7368612 1.7368612 1.8318407 1.8318407 1.8715410 1.8715410 1.9193834 1.9193834 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09692 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252276 -5.7252276 -3.2450335 -3.2450335 -3.2396736 -3.2396736 -3.2141978 -3.2141978 -1.9872952 -1.9872952 -1.9838508 -1.9838508 -1.9830842 -1.9830842 -1.9815394 -1.9815394 -1.9780144 -1.9780144 -1.9777263 -1.9777263 -1.9771105 -1.9771105 -1.9765608 -1.9765608 -1.9746085 -1.9746085 -1.9731602 -1.9731602 -0.3560348 -0.3560348 -0.1185900 -0.1185900 0.1991216 0.1991216 0.3666103 0.3666103 0.4467357 0.4467357 0.5231352 0.5231352 0.5440633 0.5440633 0.5822828 0.5822828 0.6189269 0.6189269 0.7841792 0.7841792 0.8295475 0.8295475 0.8563603 0.8563603 1.0205927 1.0205927 1.2998995 1.2998995 1.4042408 1.4042408 1.4601346 1.4601346 1.5132318 1.5132318 1.5563656 1.5563656 1.6503905 1.6503905 1.7371665 1.7371665 1.8323547 1.8323547 1.8718341 1.8718341 1.9187494 1.9187494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09637 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252280 -5.7252280 -3.2450293 -3.2450293 -3.2396740 -3.2396740 -3.2141982 -3.2141982 -1.9872980 -1.9872980 -1.9838496 -1.9838496 -1.9830880 -1.9830880 -1.9815385 -1.9815385 -1.9780134 -1.9780134 -1.9777250 -1.9777250 -1.9771109 -1.9771109 -1.9765617 -1.9765617 -1.9746087 -1.9746087 -1.9731604 -1.9731604 -0.3561613 -0.3561613 -0.1186873 -0.1186873 0.1990027 0.1990027 0.3665120 0.3665120 0.4467516 0.4467516 0.5231900 0.5231900 0.5440970 0.5440970 0.5824513 0.5824513 0.6188782 0.6188782 0.7845756 0.7845756 0.8296807 0.8296807 0.8563158 0.8563158 1.0213896 1.0213896 1.2999448 1.2999448 1.4033707 1.4033707 1.4608243 1.4608243 1.5132354 1.5132354 1.5566947 1.5566947 1.6497166 1.6497166 1.7374761 1.7374761 1.8328652 1.8328652 1.8721269 1.8721269 1.9181165 1.9181165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09581 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252283 -5.7252283 -3.2450252 -3.2450252 -3.2396745 -3.2396745 -3.2141986 -3.2141986 -1.9873008 -1.9873008 -1.9838484 -1.9838484 -1.9830917 -1.9830917 -1.9815375 -1.9815375 -1.9780124 -1.9780124 -1.9777236 -1.9777236 -1.9771113 -1.9771113 -1.9765626 -1.9765626 -1.9746088 -1.9746088 -1.9731605 -1.9731605 -0.3562870 -0.3562870 -0.1187841 -0.1187841 0.1988844 0.1988844 0.3664142 0.3664142 0.4467675 0.4467675 0.5232438 0.5232438 0.5441305 0.5441305 0.5826196 0.5826196 0.6188293 0.6188293 0.7849674 0.7849674 0.8298169 0.8298169 0.8562737 0.8562737 1.0221852 1.0221852 1.2999888 1.2999888 1.4024966 1.4024966 1.4615128 1.4615128 1.5132460 1.5132460 1.5570208 1.5570208 1.6490419 1.6490419 1.7377898 1.7377898 1.8333721 1.8333721 1.8724194 1.8724194 1.9174848 1.9174848 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09526 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252286 -5.7252286 -3.2450210 -3.2450210 -3.2396749 -3.2396749 -3.2141989 -3.2141989 -1.9873037 -1.9873037 -1.9838472 -1.9838472 -1.9830954 -1.9830954 -1.9815366 -1.9815366 -1.9780115 -1.9780115 -1.9777222 -1.9777222 -1.9771117 -1.9771117 -1.9765635 -1.9765635 -1.9746090 -1.9746090 -1.9731606 -1.9731606 -0.3564120 -0.3564120 -0.1188803 -0.1188803 0.1987668 0.1987668 0.3663169 0.3663169 0.4467832 0.4467832 0.5232965 0.5232965 0.5441639 0.5441639 0.5827876 0.5827876 0.6187800 0.6187800 0.7853545 0.7853545 0.8299561 0.8299561 0.8562339 0.8562339 1.0229794 1.0229794 1.3000316 1.3000316 1.4016187 1.4016187 1.4621996 1.4621996 1.5132637 1.5132637 1.5573438 1.5573438 1.6483669 1.6483669 1.7381075 1.7381075 1.8338749 1.8338749 1.8727115 1.8727115 1.9168548 1.9168548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09471 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252289 -5.7252289 -3.2450169 -3.2450169 -3.2396754 -3.2396754 -3.2141993 -3.2141993 -1.9873065 -1.9873065 -1.9838461 -1.9838461 -1.9830990 -1.9830990 -1.9815356 -1.9815356 -1.9780105 -1.9780105 -1.9777209 -1.9777209 -1.9771121 -1.9771121 -1.9765644 -1.9765644 -1.9746091 -1.9746091 -1.9731608 -1.9731608 -0.3565363 -0.3565363 -0.1189761 -0.1189761 0.1986498 0.1986498 0.3662200 0.3662200 0.4467988 0.4467988 0.5233482 0.5233482 0.5441971 0.5441971 0.5829553 0.5829553 0.6187305 0.6187305 0.7857368 0.7857368 0.8300983 0.8300983 0.8561967 0.8561967 1.0237722 1.0237722 1.3000732 1.3000732 1.4007376 1.4007376 1.4628840 1.4628840 1.5132888 1.5132888 1.5576637 1.5576637 1.6476915 1.6476915 1.7384292 1.7384292 1.8343733 1.8343733 1.8730032 1.8730032 1.9162268 1.9162268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09416 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252293 -5.7252293 -3.2450128 -3.2450128 -3.2396758 -3.2396758 -3.2141997 -3.2141997 -1.9873093 -1.9873093 -1.9838449 -1.9838449 -1.9831027 -1.9831027 -1.9815347 -1.9815347 -1.9780096 -1.9780096 -1.9777196 -1.9777196 -1.9771125 -1.9771125 -1.9765653 -1.9765653 -1.9746093 -1.9746093 -1.9731609 -1.9731609 -0.3566598 -0.3566598 -0.1190713 -0.1190713 0.1985335 0.1985335 0.3661236 0.3661236 0.4468144 0.4468144 0.5233989 0.5233989 0.5442302 0.5442302 0.5831227 0.5831227 0.6186807 0.6186807 0.7861143 0.7861143 0.8302434 0.8302434 0.8561619 0.8561619 1.0245636 1.0245636 1.3001135 1.3001135 1.3998537 1.3998537 1.4635655 1.4635655 1.5133213 1.5133213 1.5579807 1.5579807 1.6470162 1.6470162 1.7387547 1.7387547 1.8348669 1.8348669 1.8732943 1.8732943 1.9156011 1.9156011 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09361 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252296 -5.7252296 -3.2450087 -3.2450087 -3.2396763 -3.2396763 -3.2142000 -3.2142000 -1.9873120 -1.9873120 -1.9838437 -1.9838437 -1.9831063 -1.9831063 -1.9815337 -1.9815337 -1.9780086 -1.9780086 -1.9777182 -1.9777182 -1.9771129 -1.9771129 -1.9765662 -1.9765662 -1.9746094 -1.9746094 -1.9731610 -1.9731610 -0.3567827 -0.3567827 -0.1191659 -0.1191659 0.1984178 0.1984178 0.3660277 0.3660277 0.4468298 0.4468298 0.5234486 0.5234486 0.5442631 0.5442631 0.5832899 0.5832899 0.6186306 0.6186306 0.7864869 0.7864869 0.8303913 0.8303913 0.8561298 0.8561298 1.0253536 1.0253536 1.3001527 1.3001527 1.3989674 1.3989674 1.4642433 1.4642433 1.5133616 1.5133616 1.5582946 1.5582946 1.6463410 1.6463410 1.7390839 1.7390839 1.8353554 1.8353554 1.8735850 1.8735850 1.9149781 1.9149781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09306 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252299 -5.7252299 -3.2450046 -3.2450046 -3.2396767 -3.2396767 -3.2142004 -3.2142004 -1.9873148 -1.9873148 -1.9838426 -1.9838426 -1.9831099 -1.9831099 -1.9815328 -1.9815328 -1.9780077 -1.9780077 -1.9777169 -1.9777169 -1.9771133 -1.9771133 -1.9765671 -1.9765671 -1.9746096 -1.9746096 -1.9731611 -1.9731611 -0.3569049 -0.3569049 -0.1192601 -0.1192601 0.1983028 0.1983028 0.3659322 0.3659322 0.4468452 0.4468452 0.5234973 0.5234973 0.5442958 0.5442958 0.5834568 0.5834568 0.6185802 0.6185802 0.7868545 0.7868545 0.8305421 0.8305421 0.8561004 0.8561004 1.0261421 1.0261421 1.3001908 1.3001908 1.3980789 1.3980789 1.4649170 1.4649170 1.5134096 1.5134096 1.5586055 1.5586055 1.6456662 1.6456662 1.7394167 1.7394167 1.8358383 1.8358383 1.8738749 1.8738749 1.9143582 1.9143582 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09251 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252302 -5.7252302 -3.2450006 -3.2450006 -3.2396772 -3.2396772 -3.2142008 -3.2142008 -1.9873175 -1.9873175 -1.9838414 -1.9838414 -1.9831135 -1.9831135 -1.9815318 -1.9815318 -1.9780067 -1.9780067 -1.9777156 -1.9777156 -1.9771136 -1.9771136 -1.9765680 -1.9765680 -1.9746097 -1.9746097 -1.9731613 -1.9731613 -0.3570263 -0.3570263 -0.1193537 -0.1193537 0.1981884 0.1981884 0.3658372 0.3658372 0.4468604 0.4468604 0.5235451 0.5235451 0.5443284 0.5443284 0.5836233 0.5836233 0.6185296 0.6185296 0.7872171 0.7872171 0.8306956 0.8306956 0.8560738 0.8560738 1.0269291 1.0269291 1.3002276 1.3002276 1.3971886 1.3971886 1.4655861 1.4655861 1.5134658 1.5134658 1.5589133 1.5589133 1.6449920 1.6449920 1.7397530 1.7397530 1.8363154 1.8363154 1.8741642 1.8741642 1.9137419 1.9137419 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09196 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252305 -5.7252305 -3.2449969 -3.2449969 -3.2396776 -3.2396776 -3.2142011 -3.2142011 -1.9873230 -1.9873230 -1.9838428 -1.9838428 -1.9831290 -1.9831290 -1.9815319 -1.9815319 -1.9780068 -1.9780068 -1.9777194 -1.9777194 -1.9771147 -1.9771147 -1.9765691 -1.9765691 -1.9746099 -1.9746099 -1.9731617 -1.9731617 -0.3571471 -0.3571471 -0.1194468 -0.1194468 0.1980746 0.1980746 0.3657422 0.3657422 0.4468747 0.4468747 0.5235902 0.5235902 0.5443582 0.5443582 0.5837892 0.5837892 0.6184774 0.6184774 0.7875747 0.7875747 0.8308514 0.8308514 0.8560497 0.8560497 1.0277146 1.0277146 1.3002633 1.3002633 1.3962967 1.3962967 1.4662494 1.4662494 1.5135290 1.5135290 1.5592182 1.5592182 1.6443157 1.6443157 1.7400927 1.7400927 1.8367858 1.8367858 1.8744526 1.8744526 1.9131283 1.9131283 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09141 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252308 -5.7252308 -3.2449929 -3.2449929 -3.2396781 -3.2396781 -3.2142015 -3.2142015 -1.9873258 -1.9873258 -1.9838417 -1.9838417 -1.9831326 -1.9831326 -1.9815310 -1.9815310 -1.9780059 -1.9780059 -1.9777182 -1.9777182 -1.9771150 -1.9771150 -1.9765699 -1.9765699 -1.9746101 -1.9746101 -1.9731618 -1.9731618 -0.3572671 -0.3572671 -0.1195394 -0.1195394 0.1979616 0.1979616 0.3656482 0.3656482 0.4468897 0.4468897 0.5236361 0.5236361 0.5443904 0.5443904 0.5839552 0.5839552 0.6184262 0.6184262 0.7879271 0.7879271 0.8310103 0.8310103 0.8560289 0.8560289 1.0284986 1.0284986 1.3002979 1.3002979 1.3954037 1.3954037 1.4669076 1.4669076 1.5136018 1.5136018 1.5595202 1.5595202 1.6436433 1.6436433 1.7404357 1.7404357 1.8372499 1.8372499 1.8747401 1.8747401 1.9125203 1.9125203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09086 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252312 -5.7252312 -3.2449889 -3.2449889 -3.2396785 -3.2396785 -3.2142019 -3.2142019 -1.9873285 -1.9873285 -1.9838406 -1.9838406 -1.9831362 -1.9831362 -1.9815300 -1.9815300 -1.9780049 -1.9780049 -1.9777169 -1.9777169 -1.9771154 -1.9771154 -1.9765708 -1.9765708 -1.9746102 -1.9746102 -1.9731619 -1.9731619 -0.3573864 -0.3573864 -0.1196314 -0.1196314 0.1978491 0.1978491 0.3655546 0.3655546 0.4469047 0.4469047 0.5236811 0.5236811 0.5444225 0.5444225 0.5841208 0.5841208 0.6183747 0.6183747 0.7882743 0.7882743 0.8311716 0.8311716 0.8560111 0.8560111 1.0292809 1.0292809 1.3003314 1.3003314 1.3945096 1.3945096 1.4675596 1.4675596 1.5136832 1.5136832 1.5598192 1.5598192 1.6429721 1.6429721 1.7407818 1.7407818 1.8377069 1.8377069 1.8750265 1.8750265 1.9119172 1.9119172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09031 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252315 -5.7252315 -3.2449849 -3.2449849 -3.2396789 -3.2396789 -3.2142022 -3.2142022 -1.9873312 -1.9873312 -1.9838395 -1.9838395 -1.9831397 -1.9831397 -1.9815291 -1.9815291 -1.9780040 -1.9780040 -1.9777156 -1.9777156 -1.9771158 -1.9771158 -1.9765716 -1.9765716 -1.9746104 -1.9746104 -1.9731621 -1.9731621 -0.3575050 -0.3575050 -0.1197229 -0.1197229 0.1977373 0.1977373 0.3654616 0.3654616 0.4469195 0.4469195 0.5237252 0.5237252 0.5444544 0.5444544 0.5842862 0.5842862 0.6183229 0.6183229 0.7886164 0.7886164 0.8313355 0.8313355 0.8559965 0.8559965 1.0300617 1.0300617 1.3003637 1.3003637 1.3936148 1.3936148 1.4682049 1.4682049 1.5137734 1.5137734 1.5601152 1.5601152 1.6423023 1.6423023 1.7411310 1.7411310 1.8381563 1.8381563 1.8753117 1.8753117 1.9113195 1.9113195 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08976 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252318 -5.7252318 -3.2449810 -3.2449810 -3.2396794 -3.2396794 -3.2142026 -3.2142026 -1.9873339 -1.9873339 -1.9838384 -1.9838384 -1.9831432 -1.9831432 -1.9815282 -1.9815282 -1.9780031 -1.9780031 -1.9777143 -1.9777143 -1.9771162 -1.9771162 -1.9765725 -1.9765725 -1.9746105 -1.9746105 -1.9731622 -1.9731622 -0.3576229 -0.3576229 -0.1198138 -0.1198138 0.1976262 0.1976262 0.3653690 0.3653690 0.4469343 0.4469343 0.5237684 0.5237684 0.5444861 0.5444861 0.5844512 0.5844512 0.6182709 0.6182709 0.7889532 0.7889532 0.8315017 0.8315017 0.8559851 0.8559851 1.0308408 1.0308408 1.3003949 1.3003949 1.3927194 1.3927194 1.4688430 1.4688430 1.5138727 1.5138727 1.5604084 1.5604084 1.6416341 1.6416341 1.7414831 1.7414831 1.8385979 1.8385979 1.8755956 1.8755956 1.9107278 1.9107278 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08921 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252321 -5.7252321 -3.2449771 -3.2449771 -3.2396798 -3.2396798 -3.2142029 -3.2142029 -1.9873365 -1.9873365 -1.9838373 -1.9838373 -1.9831468 -1.9831468 -1.9815273 -1.9815273 -1.9780022 -1.9780022 -1.9777131 -1.9777131 -1.9771166 -1.9771166 -1.9765733 -1.9765733 -1.9746106 -1.9746106 -1.9731623 -1.9731623 -0.3577401 -0.3577401 -0.1199042 -0.1199042 0.1975157 0.1975157 0.3652770 0.3652770 0.4469489 0.4469489 0.5238107 0.5238107 0.5445177 0.5445177 0.5846159 0.5846159 0.6182185 0.6182185 0.7892847 0.7892847 0.8316701 0.8316701 0.8559771 0.8559771 1.0316182 1.0316182 1.3004249 1.3004249 1.3918238 1.3918238 1.4694735 1.4694735 1.5139811 1.5139811 1.5606988 1.5606988 1.6409676 1.6409676 1.7418380 1.7418380 1.8390311 1.8390311 1.8758779 1.8758779 1.9101426 1.9101426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08866 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252324 -5.7252324 -3.2449732 -3.2449732 -3.2396802 -3.2396802 -3.2142033 -3.2142033 -1.9873392 -1.9873392 -1.9838362 -1.9838362 -1.9831502 -1.9831502 -1.9815264 -1.9815264 -1.9780013 -1.9780013 -1.9777118 -1.9777118 -1.9771169 -1.9771169 -1.9765742 -1.9765742 -1.9746108 -1.9746108 -1.9731624 -1.9731624 -0.3578566 -0.3578566 -0.1199941 -0.1199941 0.1974059 0.1974059 0.3651854 0.3651854 0.4469635 0.4469635 0.5238523 0.5238523 0.5445490 0.5445490 0.5847803 0.5847803 0.6181659 0.6181659 0.7896110 0.7896110 0.8318407 0.8318407 0.8559726 0.8559726 1.0323940 1.0323940 1.3004539 1.3004539 1.3909280 1.3909280 1.4700960 1.4700960 1.5140990 1.5140990 1.5609863 1.5609863 1.6403032 1.6403032 1.7421956 1.7421956 1.8394556 1.8394556 1.8761585 1.8761585 1.9095646 1.9095646 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08811 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252327 -5.7252327 -3.2449692 -3.2449692 -3.2396806 -3.2396806 -3.2142033 -3.2142033 -1.9873398 -1.9873398 -1.9838137 -1.9838137 -1.9831502 -1.9831502 -1.9815149 -1.9815149 -1.9779730 -1.9779730 -1.9777010 -1.9777010 -1.9771095 -1.9771095 -1.9765637 -1.9765637 -1.9746029 -1.9746029 -1.9731391 -1.9731391 -0.3579722 -0.3579722 -0.1200834 -0.1200834 0.1972967 0.1972967 0.3650949 0.3650949 0.4469809 0.4469809 0.5238931 0.5238931 0.5445808 0.5445808 0.5849459 0.5849459 0.6181135 0.6181135 0.7899327 0.7899327 0.8320151 0.8320151 0.8559717 0.8559717 1.0331680 1.0331680 1.3004818 1.3004818 1.3900326 1.3900326 1.4707100 1.4707100 1.5142270 1.5142270 1.5612727 1.5612727 1.6396409 1.6396409 1.7425573 1.7425573 1.8398710 1.8398710 1.8764395 1.8764395 1.9089951 1.9089951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08756 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252330 -5.7252330 -3.2449653 -3.2449653 -3.2396810 -3.2396810 -3.2142036 -3.2142036 -1.9873424 -1.9873424 -1.9838126 -1.9838126 -1.9831536 -1.9831536 -1.9815140 -1.9815140 -1.9779721 -1.9779721 -1.9776998 -1.9776998 -1.9771099 -1.9771099 -1.9765646 -1.9765646 -1.9746030 -1.9746030 -1.9731393 -1.9731393 -0.3580873 -0.3580873 -0.1201722 -0.1201722 0.1971882 0.1971882 0.3650043 0.3650043 0.4469953 0.4469953 0.5239329 0.5239329 0.5446118 0.5446118 0.5851096 0.5851096 0.6180603 0.6180603 0.7902482 0.7902482 0.8321896 0.8321896 0.8559744 0.8559744 1.0339403 1.0339403 1.3005086 1.3005086 1.3891371 1.3891371 1.4713150 1.4713150 1.5143642 1.5143642 1.5615548 1.5615548 1.6389810 1.6389810 1.7429199 1.7429199 1.8402766 1.8402766 1.8767160 1.8767160 1.9084332 1.9084332 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08700 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252333 -5.7252333 -3.2449615 -3.2449615 -3.2396814 -3.2396814 -3.2142040 -3.2142040 -1.9873450 -1.9873450 -1.9838115 -1.9838115 -1.9831571 -1.9831571 -1.9815131 -1.9815131 -1.9779712 -1.9779712 -1.9776985 -1.9776985 -1.9771103 -1.9771103 -1.9765654 -1.9765654 -1.9746032 -1.9746032 -1.9731394 -1.9731394 -0.3582016 -0.3582016 -0.1202605 -0.1202605 0.1970803 0.1970803 0.3649142 0.3649142 0.4470096 0.4470096 0.5239720 0.5239720 0.5446426 0.5446426 0.5852730 0.5852730 0.6180069 0.6180069 0.7905584 0.7905584 0.8323658 0.8323658 0.8559809 0.8559809 1.0347107 1.0347107 1.3005343 1.3005343 1.3882421 1.3882421 1.4719106 1.4719106 1.5145114 1.5145114 1.5618341 1.5618341 1.6383235 1.6383235 1.7432848 1.7432848 1.8406721 1.8406721 1.8769900 1.8769900 1.9078806 1.9078806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08645 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252336 -5.7252336 -3.2449577 -3.2449577 -3.2396818 -3.2396818 -3.2142043 -3.2142043 -1.9873476 -1.9873476 -1.9838104 -1.9838104 -1.9831605 -1.9831605 -1.9815123 -1.9815123 -1.9779704 -1.9779704 -1.9776973 -1.9776973 -1.9771107 -1.9771107 -1.9765663 -1.9765663 -1.9746033 -1.9746033 -1.9731396 -1.9731396 -0.3583152 -0.3583152 -0.1203482 -0.1203482 0.1969731 0.1969731 0.3648247 0.3648247 0.4470238 0.4470238 0.5240103 0.5240103 0.5446732 0.5446732 0.5854359 0.5854359 0.6179532 0.6179532 0.7908632 0.7908632 0.8325437 0.8325437 0.8559912 0.8559912 1.0354794 1.0354794 1.3005590 1.3005590 1.3873477 1.3873477 1.4724964 1.4724964 1.5146686 1.5146686 1.5621108 1.5621108 1.6376689 1.6376689 1.7436519 1.7436519 1.8410570 1.8410570 1.8772613 1.8772613 1.9073378 1.9073378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08590 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252339 -5.7252339 -3.2449539 -3.2449539 -3.2396822 -3.2396822 -3.2142046 -3.2142046 -1.9873502 -1.9873502 -1.9838093 -1.9838093 -1.9831639 -1.9831639 -1.9815114 -1.9815114 -1.9779695 -1.9779695 -1.9776961 -1.9776961 -1.9771111 -1.9771111 -1.9765671 -1.9765671 -1.9746035 -1.9746035 -1.9731397 -1.9731397 -0.3584282 -0.3584282 -0.1204354 -0.1204354 0.1968666 0.1968666 0.3647356 0.3647356 0.4470378 0.4470378 0.5240478 0.5240478 0.5447036 0.5447036 0.5855986 0.5855986 0.6178992 0.6178992 0.7911626 0.7911626 0.8327231 0.8327231 0.8560056 0.8560056 1.0362462 1.0362462 1.3005825 1.3005825 1.3864540 1.3864540 1.4730720 1.4730720 1.5148361 1.5148361 1.5623850 1.5623850 1.6370171 1.6370171 1.7440211 1.7440211 1.8414308 1.8414308 1.8775296 1.8775296 1.9068056 1.9068056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08535 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252341 -5.7252341 -3.2449501 -3.2449501 -3.2396826 -3.2396826 -3.2142050 -3.2142050 -1.9873527 -1.9873527 -1.9838083 -1.9838083 -1.9831673 -1.9831673 -1.9815105 -1.9815105 -1.9779686 -1.9779686 -1.9776948 -1.9776948 -1.9771115 -1.9771115 -1.9765680 -1.9765680 -1.9746036 -1.9746036 -1.9731399 -1.9731399 -0.3585404 -0.3585404 -0.1205221 -0.1205221 0.1967607 0.1967607 0.3646470 0.3646470 0.4470518 0.4470518 0.5240845 0.5240845 0.5447339 0.5447339 0.5857609 0.5857609 0.6178449 0.6178449 0.7914567 0.7914567 0.8329038 0.8329038 0.8560242 0.8560242 1.0370111 1.0370111 1.3006050 1.3006050 1.3855612 1.3855612 1.4736371 1.4736371 1.5150140 1.5150140 1.5626567 1.5626567 1.6363684 1.6363684 1.7443922 1.7443922 1.8417932 1.8417932 1.8777945 1.8777945 1.9062849 1.9062849 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08480 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252344 -5.7252344 -3.2449464 -3.2449464 -3.2396830 -3.2396830 -3.2142053 -3.2142053 -1.9873553 -1.9873553 -1.9838072 -1.9838072 -1.9831706 -1.9831706 -1.9815096 -1.9815096 -1.9779678 -1.9779678 -1.9776936 -1.9776936 -1.9771119 -1.9771119 -1.9765688 -1.9765688 -1.9746038 -1.9746038 -1.9731401 -1.9731401 -0.3586518 -0.3586518 -0.1206082 -0.1206082 0.1966554 0.1966554 0.3645589 0.3645589 0.4470657 0.4470657 0.5241205 0.5241205 0.5447640 0.5447640 0.5859228 0.5859228 0.6177904 0.6177904 0.7917453 0.7917453 0.8330857 0.8330857 0.8560470 0.8560470 1.0377741 1.0377741 1.3006265 1.3006265 1.3846694 1.3846694 1.4741913 1.4741913 1.5152023 1.5152023 1.5629259 1.5629259 1.6357229 1.6357229 1.7447651 1.7447651 1.8421436 1.8421436 1.8780556 1.8780556 1.9057766 1.9057766 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08425 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252347 -5.7252347 -3.2449426 -3.2449426 -3.2396834 -3.2396834 -3.2142056 -3.2142056 -1.9873578 -1.9873578 -1.9838061 -1.9838061 -1.9831740 -1.9831740 -1.9815088 -1.9815088 -1.9779669 -1.9779669 -1.9776924 -1.9776924 -1.9771123 -1.9771123 -1.9765696 -1.9765696 -1.9746039 -1.9746039 -1.9731402 -1.9731402 -0.3587626 -0.3587626 -0.1206938 -0.1206938 0.1965508 0.1965508 0.3644713 0.3644713 0.4470795 0.4470795 0.5241558 0.5241558 0.5447938 0.5447938 0.5860844 0.5860844 0.6177356 0.6177356 0.7920286 0.7920286 0.8332685 0.8332685 0.8560742 0.8560742 1.0385351 1.0385351 1.3006469 1.3006469 1.3837789 1.3837789 1.4747343 1.4747343 1.5154013 1.5154013 1.5631928 1.5631928 1.6350809 1.6350809 1.7451397 1.7451397 1.8424816 1.8424816 1.8783125 1.8783125 1.9052814 1.9052814 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08370 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252350 -5.7252350 -3.2449389 -3.2449389 -3.2396838 -3.2396838 -3.2142060 -3.2142060 -1.9873603 -1.9873603 -1.9838051 -1.9838051 -1.9831773 -1.9831773 -1.9815079 -1.9815079 -1.9779660 -1.9779660 -1.9776912 -1.9776912 -1.9771127 -1.9771127 -1.9765705 -1.9765705 -1.9746041 -1.9746041 -1.9731404 -1.9731404 -0.3588727 -0.3588727 -0.1207788 -0.1207788 0.1964469 0.1964469 0.3643842 0.3643842 0.4470932 0.4470932 0.5241904 0.5241904 0.5448235 0.5448235 0.5862456 0.5862456 0.6176805 0.6176805 0.7923065 0.7923065 0.8334522 0.8334522 0.8561059 0.8561059 1.0392942 1.0392942 1.3006662 1.3006662 1.3828896 1.3828896 1.4752657 1.4752657 1.5156109 1.5156109 1.5634573 1.5634573 1.6344425 1.6344425 1.7455158 1.7455158 1.8428067 1.8428067 1.8785648 1.8785648 1.9048004 1.9048004 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08315 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252353 -5.7252353 -3.2449353 -3.2449353 -3.2396842 -3.2396842 -3.2142063 -3.2142063 -1.9873628 -1.9873628 -1.9838040 -1.9838040 -1.9831806 -1.9831806 -1.9815071 -1.9815071 -1.9779652 -1.9779652 -1.9776900 -1.9776900 -1.9771131 -1.9771131 -1.9765713 -1.9765713 -1.9746042 -1.9746042 -1.9731405 -1.9731405 -0.3589820 -0.3589820 -0.1208633 -0.1208633 0.1963436 0.1963436 0.3642976 0.3642976 0.4471068 0.4471068 0.5242242 0.5242242 0.5448530 0.5448530 0.5864064 0.5864064 0.6176251 0.6176251 0.7925791 0.7925791 0.8336365 0.8336365 0.8561423 0.8561423 1.0400512 1.0400512 1.3006845 1.3006845 1.3820018 1.3820018 1.4757853 1.4757853 1.5158313 1.5158313 1.5637198 1.5637198 1.6338079 1.6338079 1.7458933 1.7458933 1.8431184 1.8431184 1.8788121 1.8788121 1.9043345 1.9043345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08260 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252356 -5.7252356 -3.2449316 -3.2449316 -3.2396846 -3.2396846 -3.2142066 -3.2142066 -1.9873653 -1.9873653 -1.9838030 -1.9838030 -1.9831839 -1.9831839 -1.9815062 -1.9815062 -1.9779644 -1.9779644 -1.9776888 -1.9776888 -1.9771134 -1.9771134 -1.9765721 -1.9765721 -1.9746044 -1.9746044 -1.9731407 -1.9731407 -0.3590907 -0.3590907 -0.1209473 -0.1209473 0.1962410 0.1962410 0.3642115 0.3642115 0.4471203 0.4471203 0.5242574 0.5242574 0.5448822 0.5448822 0.5865669 0.5865669 0.6175694 0.6175694 0.7928463 0.7928463 0.8338213 0.8338213 0.8561835 0.8561835 1.0408062 1.0408062 1.3007017 1.3007017 1.3811155 1.3811155 1.4762927 1.4762927 1.5160624 1.5160624 1.5639801 1.5639801 1.6331772 1.6331772 1.7462721 1.7462721 1.8434162 1.8434162 1.8790537 1.8790537 1.9038847 1.9038847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08205 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252359 -5.7252359 -3.2449280 -3.2449280 -3.2396850 -3.2396850 -3.2142070 -3.2142070 -1.9873678 -1.9873678 -1.9838020 -1.9838020 -1.9831872 -1.9831872 -1.9815054 -1.9815054 -1.9779635 -1.9779635 -1.9776876 -1.9776876 -1.9771138 -1.9771138 -1.9765729 -1.9765729 -1.9746045 -1.9746045 -1.9731408 -1.9731408 -0.3591986 -0.3591986 -0.1210307 -0.1210307 0.1961390 0.1961390 0.3641260 0.3641260 0.4471337 0.4471337 0.5242898 0.5242898 0.5449113 0.5449113 0.5867269 0.5867269 0.6175135 0.6175135 0.7931082 0.7931082 0.8340063 0.8340063 0.8562296 0.8562296 1.0415592 1.0415592 1.3007180 1.3007180 1.3802309 1.3802309 1.4767878 1.4767878 1.5163043 1.5163043 1.5642384 1.5642384 1.6325507 1.6325507 1.7466519 1.7466519 1.8436997 1.8436997 1.8792891 1.8792891 1.9034519 1.9034519 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08150 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252362 -5.7252362 -3.2449244 -3.2449244 -3.2396854 -3.2396854 -3.2142073 -3.2142073 -1.9873702 -1.9873702 -1.9838009 -1.9838009 -1.9831904 -1.9831904 -1.9815045 -1.9815045 -1.9779627 -1.9779627 -1.9776864 -1.9776864 -1.9771142 -1.9771142 -1.9765737 -1.9765737 -1.9746046 -1.9746046 -1.9731410 -1.9731410 -0.3593058 -0.3593058 -0.1211136 -0.1211136 0.1960377 0.1960377 0.3640409 0.3640409 0.4471470 0.4471470 0.5243216 0.5243216 0.5449402 0.5449402 0.5868866 0.5868866 0.6174573 0.6174573 0.7933649 0.7933649 0.8341913 0.8341913 0.8562807 0.8562807 1.0423100 1.0423100 1.3007331 1.3007331 1.3793481 1.3793481 1.4772703 1.4772703 1.5165570 1.5165570 1.5644948 1.5644948 1.6319284 1.6319284 1.7470327 1.7470327 1.8439685 1.8439685 1.8795179 1.8795179 1.9030374 1.9030374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08095 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252364 -5.7252364 -3.2449208 -3.2449208 -3.2396858 -3.2396858 -3.2142076 -3.2142076 -1.9873726 -1.9873726 -1.9837999 -1.9837999 -1.9831936 -1.9831936 -1.9815037 -1.9815037 -1.9779618 -1.9779618 -1.9776852 -1.9776852 -1.9771146 -1.9771146 -1.9765745 -1.9765745 -1.9746048 -1.9746048 -1.9731411 -1.9731411 -0.3594123 -0.3594123 -0.1211960 -0.1211960 0.1959371 0.1959371 0.3639564 0.3639564 0.4471602 0.4471602 0.5243528 0.5243528 0.5449688 0.5449688 0.5870460 0.5870460 0.6174008 0.6174008 0.7936163 0.7936163 0.8343762 0.8343762 0.8563370 0.8563370 1.0430587 1.0430587 1.3007473 1.3007473 1.3784672 1.3784672 1.4777399 1.4777399 1.5168203 1.5168203 1.5647495 1.5647495 1.6313107 1.6313107 1.7474143 1.7474143 1.8442220 1.8442220 1.8797394 1.8797394 1.9026421 1.9026421 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08040 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252367 -5.7252367 -3.2449172 -3.2449172 -3.2396862 -3.2396862 -3.2142079 -3.2142079 -1.9873751 -1.9873751 -1.9837989 -1.9837989 -1.9831968 -1.9831968 -1.9815028 -1.9815028 -1.9779610 -1.9779610 -1.9776841 -1.9776841 -1.9771150 -1.9771150 -1.9765753 -1.9765753 -1.9746049 -1.9746049 -1.9731413 -1.9731413 -0.3595181 -0.3595181 -0.1212778 -0.1212778 0.1958371 0.1958371 0.3638724 0.3638724 0.4471733 0.4471733 0.5243833 0.5243833 0.5449973 0.5449973 0.5872049 0.5872049 0.6173441 0.6173441 0.7938624 0.7938624 0.8345608 0.8345608 0.8563987 0.8563987 1.0438053 1.0438053 1.3007604 1.3007604 1.3775884 1.3775884 1.4781967 1.4781967 1.5170942 1.5170942 1.5650025 1.5650025 1.6306975 1.6306975 1.7477966 1.7477966 1.8444598 1.8444598 1.8799530 1.8799530 1.9022671 1.9022671 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07985 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252370 -5.7252370 -3.2449137 -3.2449137 -3.2396866 -3.2396866 -3.2142082 -3.2142082 -1.9873775 -1.9873775 -1.9837979 -1.9837979 -1.9832000 -1.9832000 -1.9815020 -1.9815020 -1.9779602 -1.9779602 -1.9776829 -1.9776829 -1.9771153 -1.9771153 -1.9765761 -1.9765761 -1.9746051 -1.9746051 -1.9731414 -1.9731414 -0.3596231 -0.3596231 -0.1213591 -0.1213591 0.1957378 0.1957378 0.3637888 0.3637888 0.4471863 0.4471863 0.5244132 0.5244132 0.5450256 0.5450256 0.5873634 0.5873634 0.6172870 0.6172870 0.7941034 0.7941034 0.8347448 0.8347448 0.8564658 0.8564658 1.0445496 1.0445496 1.3007724 1.3007724 1.3767117 1.3767117 1.4786403 1.4786403 1.5173785 1.5173785 1.5652540 1.5652540 1.6300892 1.6300892 1.7481793 1.7481793 1.8446815 1.8446815 1.8801580 1.8801580 1.9019136 1.9019136 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07930 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252373 -5.7252373 -3.2449102 -3.2449102 -3.2396870 -3.2396870 -3.2142086 -3.2142086 -1.9873799 -1.9873799 -1.9837969 -1.9837969 -1.9832032 -1.9832032 -1.9815012 -1.9815012 -1.9779594 -1.9779594 -1.9776817 -1.9776817 -1.9771157 -1.9771157 -1.9765769 -1.9765769 -1.9746052 -1.9746052 -1.9731416 -1.9731416 -0.3597275 -0.3597275 -0.1214398 -0.1214398 0.1956391 0.1956391 0.3637058 0.3637058 0.4471992 0.4471992 0.5244425 0.5244425 0.5450536 0.5450536 0.5875216 0.5875216 0.6172297 0.6172297 0.7943393 0.7943393 0.8349280 0.8349280 0.8565385 0.8565385 1.0452917 1.0452917 1.3007835 1.3007835 1.3758372 1.3758372 1.4790707 1.4790707 1.5176732 1.5176732 1.5655041 1.5655041 1.6294857 1.6294857 1.7485624 1.7485624 1.8448867 1.8448867 1.8803540 1.8803540 1.9015824 1.9015824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07874 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252375 -5.7252375 -3.2449067 -3.2449067 -3.2396873 -3.2396873 -3.2142089 -3.2142089 -1.9873822 -1.9873822 -1.9837959 -1.9837959 -1.9832063 -1.9832063 -1.9815004 -1.9815004 -1.9779586 -1.9779586 -1.9776806 -1.9776806 -1.9771161 -1.9771161 -1.9765776 -1.9765776 -1.9746053 -1.9746053 -1.9731417 -1.9731417 -0.3598311 -0.3598311 -0.1215200 -0.1215200 0.1955411 0.1955411 0.3636234 0.3636234 0.4472121 0.4472121 0.5244711 0.5244711 0.5450815 0.5450815 0.5876793 0.5876793 0.6171721 0.6171721 0.7945701 0.7945701 0.8351103 0.8351103 0.8566169 0.8566169 1.0460315 1.0460315 1.3007935 1.3007935 1.3749650 1.3749650 1.4794879 1.4794879 1.5179779 1.5179779 1.5657530 1.5657530 1.6288874 1.6288874 1.7489456 1.7489456 1.8450749 1.8450749 1.8805402 1.8805402 1.9012748 1.9012748 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07819 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252378 -5.7252378 -3.2449032 -3.2449032 -3.2396877 -3.2396877 -3.2142092 -3.2142092 -1.9873846 -1.9873846 -1.9837949 -1.9837949 -1.9832094 -1.9832094 -1.9814995 -1.9814995 -1.9779577 -1.9779577 -1.9776794 -1.9776794 -1.9771164 -1.9771164 -1.9765784 -1.9765784 -1.9746055 -1.9746055 -1.9731419 -1.9731419 -0.3599340 -0.3599340 -0.1215996 -0.1215996 0.1954438 0.1954438 0.3635414 0.3635414 0.4472248 0.4472248 0.5244992 0.5244992 0.5451091 0.5451091 0.5878367 0.5878367 0.6171143 0.6171143 0.7947959 0.7947959 0.8352913 0.8352913 0.8567011 0.8567011 1.0467690 1.0467690 1.3008025 1.3008025 1.3740953 1.3740953 1.4798917 1.4798917 1.5182925 1.5182925 1.5660009 1.5660009 1.6282944 1.6282944 1.7493289 1.7493289 1.8452459 1.8452459 1.8807162 1.8807162 1.9009917 1.9009917 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07764 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252381 -5.7252381 -3.2448997 -3.2448997 -3.2396881 -3.2396881 -3.2142095 -3.2142095 -1.9873869 -1.9873869 -1.9837939 -1.9837939 -1.9832125 -1.9832125 -1.9814987 -1.9814987 -1.9779569 -1.9779569 -1.9776783 -1.9776783 -1.9771168 -1.9771168 -1.9765791 -1.9765791 -1.9746056 -1.9746056 -1.9731420 -1.9731420 -0.3600362 -0.3600362 -0.1216787 -0.1216787 0.1953471 0.1953471 0.3634600 0.3634600 0.4472374 0.4472374 0.5245267 0.5245267 0.5451366 0.5451366 0.5879937 0.5879937 0.6170561 0.6170561 0.7950166 0.7950166 0.8354709 0.8354709 0.8567913 0.8567913 1.0475042 1.0475042 1.3008104 1.3008104 1.3732281 1.3732281 1.4802822 1.4802822 1.5186167 1.5186167 1.5662478 1.5662478 1.6277067 1.6277067 1.7497119 1.7497119 1.8453991 1.8453991 1.8808814 1.8808814 1.9007339 1.9007339 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07709 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252383 -5.7252383 -3.2448963 -3.2448963 -3.2396885 -3.2396885 -3.2142098 -3.2142098 -1.9873893 -1.9873893 -1.9837929 -1.9837929 -1.9832156 -1.9832156 -1.9814979 -1.9814979 -1.9779561 -1.9779561 -1.9776772 -1.9776772 -1.9771172 -1.9771172 -1.9765799 -1.9765799 -1.9746057 -1.9746057 -1.9731421 -1.9731421 -0.3601377 -0.3601377 -0.1217573 -0.1217573 0.1952511 0.1952511 0.3633791 0.3633791 0.4472500 0.4472500 0.5245536 0.5245536 0.5451638 0.5451638 0.5881502 0.5881502 0.6169977 0.6169977 0.7952325 0.7952325 0.8356490 0.8356490 0.8568875 0.8568875 1.0482370 1.0482370 1.3008173 1.3008173 1.3723636 1.3723636 1.4806594 1.4806594 1.5189502 1.5189502 1.5664940 1.5664940 1.6271246 1.6271246 1.7500946 1.7500946 1.8455344 1.8455344 1.8810353 1.8810353 1.9005025 1.9005025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07654 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252386 -5.7252386 -3.2448929 -3.2448929 -3.2396888 -3.2396888 -3.2142101 -3.2142101 -1.9873916 -1.9873916 -1.9837920 -1.9837920 -1.9832187 -1.9832187 -1.9814971 -1.9814971 -1.9779553 -1.9779553 -1.9776760 -1.9776760 -1.9771175 -1.9771175 -1.9765806 -1.9765806 -1.9746058 -1.9746058 -1.9731423 -1.9731423 -0.3602385 -0.3602385 -0.1218353 -0.1218353 0.1951558 0.1951558 0.3632987 0.3632987 0.4472624 0.4472624 0.5245799 0.5245799 0.5451909 0.5451909 0.5883064 0.5883064 0.6169390 0.6169390 0.7954434 0.7954434 0.8358252 0.8358252 0.8569899 0.8569899 1.0489673 1.0489673 1.3008232 1.3008232 1.3715018 1.3715018 1.4810234 1.4810234 1.5192925 1.5192925 1.5667397 1.5667397 1.6265483 1.6265483 1.7504767 1.7504767 1.8456514 1.8456514 1.8811776 1.8811776 1.9002980 1.9002980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07599 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252388 -5.7252388 -3.2448883 -3.2448883 -3.2396887 -3.2396887 -3.2142090 -3.2142090 -1.9873933 -1.9873933 -1.9837876 -1.9837876 -1.9832214 -1.9832214 -1.9814837 -1.9814837 -1.9779180 -1.9779180 -1.9776707 -1.9776707 -1.9771134 -1.9771134 -1.9765814 -1.9765814 -1.9745781 -1.9745781 -1.9731423 -1.9731423 -0.3603384 -0.3603384 -0.1219125 -0.1219125 0.1950614 0.1950614 0.3632214 0.3632214 0.4472752 0.4472752 0.5246059 0.5246059 0.5452252 0.5452252 0.5884640 0.5884640 0.6168967 0.6168967 0.7956525 0.7956525 0.8359996 0.8359996 0.8571013 0.8571013 1.0496965 1.0496965 1.3008292 1.3008292 1.3706433 1.3706433 1.4813742 1.4813742 1.5196445 1.5196445 1.5669863 1.5669863 1.6259778 1.6259778 1.7508657 1.7508657 1.8457526 1.8457526 1.8813082 1.8813082 1.9001229 1.9001229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07544 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252390 -5.7252390 -3.2448850 -3.2448850 -3.2396891 -3.2396891 -3.2142093 -3.2142093 -1.9873956 -1.9873956 -1.9837866 -1.9837866 -1.9832245 -1.9832245 -1.9814829 -1.9814829 -1.9779172 -1.9779172 -1.9776695 -1.9776695 -1.9771138 -1.9771138 -1.9765821 -1.9765821 -1.9745782 -1.9745782 -1.9731424 -1.9731424 -0.3604377 -0.3604377 -0.1219894 -0.1219894 0.1949674 0.1949674 0.3631420 0.3631420 0.4472874 0.4472874 0.5246311 0.5246311 0.5452518 0.5452518 0.5886193 0.5886193 0.6168374 0.6168374 0.7958539 0.7958539 0.8361715 0.8361715 0.8572163 0.8572163 1.0504219 1.0504219 1.3008330 1.3008330 1.3697873 1.3697873 1.4817119 1.4817119 1.5200035 1.5200035 1.5672315 1.5672315 1.6254133 1.6254133 1.7512462 1.7512462 1.8458323 1.8458323 1.8814265 1.8814265 1.8999740 1.8999740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07489 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252393 -5.7252393 -3.2448816 -3.2448816 -3.2396894 -3.2396894 -3.2142096 -3.2142096 -1.9873979 -1.9873979 -1.9837857 -1.9837857 -1.9832275 -1.9832275 -1.9814822 -1.9814822 -1.9779164 -1.9779164 -1.9776685 -1.9776685 -1.9771141 -1.9771141 -1.9765828 -1.9765828 -1.9745784 -1.9745784 -1.9731426 -1.9731426 -0.3605363 -0.3605363 -0.1220658 -0.1220658 0.1948740 0.1948740 0.3630632 0.3630632 0.4472996 0.4472996 0.5246559 0.5246559 0.5452782 0.5452782 0.5887743 0.5887743 0.6167779 0.6167779 0.7960506 0.7960506 0.8363411 0.8363411 0.8573378 0.8573378 1.0511448 1.0511448 1.3008358 1.3008358 1.3689342 1.3689342 1.4820366 1.4820366 1.5203702 1.5203702 1.5674768 1.5674768 1.6248550 1.6248550 1.7516255 1.7516255 1.8458930 1.8458930 1.8815327 1.8815327 1.8998535 1.8998535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07434 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252396 -5.7252396 -3.2448783 -3.2448783 -3.2396898 -3.2396898 -3.2142099 -3.2142099 -1.9874001 -1.9874001 -1.9837848 -1.9837848 -1.9832304 -1.9832304 -1.9814814 -1.9814814 -1.9779157 -1.9779157 -1.9776674 -1.9776674 -1.9771145 -1.9771145 -1.9765836 -1.9765836 -1.9745786 -1.9745786 -1.9731427 -1.9731427 -0.3606342 -0.3606342 -0.1221416 -0.1221416 0.1947813 0.1947813 0.3629849 0.3629849 0.4473117 0.4473117 0.5246801 0.5246801 0.5453044 0.5453044 0.5889288 0.5889288 0.6167181 0.6167181 0.7962426 0.7962426 0.8365081 0.8365081 0.8574658 0.8574658 1.0518652 1.0518652 1.3008375 1.3008375 1.3680843 1.3680843 1.4823486 1.4823486 1.5207440 1.5207440 1.5677225 1.5677225 1.6243029 1.6243029 1.7520035 1.7520035 1.8459347 1.8459347 1.8816268 1.8816268 1.8997614 1.8997614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07379 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252398 -5.7252398 -3.2448750 -3.2448750 -3.2396902 -3.2396902 -3.2142102 -3.2142102 -1.9874024 -1.9874024 -1.9837838 -1.9837838 -1.9832334 -1.9832334 -1.9814806 -1.9814806 -1.9779150 -1.9779150 -1.9776663 -1.9776663 -1.9771149 -1.9771149 -1.9765843 -1.9765843 -1.9745788 -1.9745788 -1.9731428 -1.9731428 -0.3607314 -0.3607314 -0.1222169 -0.1222169 0.1946893 0.1946893 0.3629071 0.3629071 0.4473236 0.4473236 0.5247038 0.5247038 0.5453304 0.5453304 0.5890829 0.5890829 0.6166580 0.6166580 0.7964302 0.7964302 0.8366723 0.8366723 0.8576005 0.8576005 1.0525830 1.0525830 1.3008382 1.3008382 1.3672375 1.3672375 1.4826479 1.4826479 1.5211245 1.5211245 1.5679687 1.5679687 1.6237572 1.6237572 1.7523800 1.7523800 1.8459572 1.8459572 1.8817091 1.8817091 1.8996977 1.8996977 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2890.138 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07324 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252401 -5.7252401 -3.2448717 -3.2448717 -3.2396905 -3.2396905 -3.2142105 -3.2142105 -1.9874046 -1.9874046 -1.9837829 -1.9837829 -1.9832363 -1.9832363 -1.9814798 -1.9814798 -1.9779142 -1.9779142 -1.9776652 -1.9776652 -1.9771152 -1.9771152 -1.9765850 -1.9765850 -1.9745790 -1.9745790 -1.9731430 -1.9731430 -0.3608279 -0.3608279 -0.1222917 -0.1222917 0.1945979 0.1945979 0.3628299 0.3628299 0.4473355 0.4473355 0.5247269 0.5247269 0.5453561 0.5453561 0.5892366 0.5892366 0.6165976 0.6165976 0.7966132 0.7966132 0.8368336 0.8368336 0.8577418 0.8577418 1.0532982 1.0532982 1.3008378 1.3008378 1.3663941 1.3663941 1.4829349 1.4829349 1.5215111 1.5215111 1.5682158 1.5682158 1.6232181 1.6232181 1.7527547 1.7527547 1.8459606 1.8459606 1.8817800 1.8817800 1.8996622 1.8996622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07269 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252403 -5.7252403 -3.2448685 -3.2448685 -3.2396909 -3.2396909 -3.2142108 -3.2142108 -1.9874068 -1.9874068 -1.9837820 -1.9837820 -1.9832392 -1.9832392 -1.9814791 -1.9814791 -1.9779135 -1.9779135 -1.9776641 -1.9776641 -1.9771156 -1.9771156 -1.9765857 -1.9765857 -1.9745792 -1.9745792 -1.9731431 -1.9731431 -0.3609237 -0.3609237 -0.1223659 -0.1223659 0.1945072 0.1945072 0.3627531 0.3627531 0.4473473 0.4473473 0.5247496 0.5247496 0.5453817 0.5453817 0.5893899 0.5893899 0.6165370 0.6165370 0.7967919 0.7967919 0.8369918 0.8369918 0.8578898 0.8578898 1.0540107 1.0540107 1.3008364 1.3008364 1.3655540 1.3655540 1.4832097 1.4832097 1.5219031 1.5219031 1.5684640 1.5684640 1.6226857 1.6226857 1.7531275 1.7531275 1.8459447 1.8459447 1.8818399 1.8818399 1.8996543 1.8996543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07214 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252406 -5.7252406 -3.2448652 -3.2448652 -3.2396912 -3.2396912 -3.2142111 -3.2142111 -1.9874089 -1.9874089 -1.9837810 -1.9837810 -1.9832421 -1.9832421 -1.9814783 -1.9814783 -1.9779127 -1.9779127 -1.9776631 -1.9776631 -1.9771159 -1.9771159 -1.9765864 -1.9765864 -1.9745794 -1.9745794 -1.9731432 -1.9731432 -0.3610187 -0.3610187 -0.1224395 -0.1224395 0.1944172 0.1944172 0.3626770 0.3626770 0.4473590 0.4473590 0.5247719 0.5247719 0.5454070 0.5454070 0.5895428 0.5895428 0.6164760 0.6164760 0.7969662 0.7969662 0.8371467 0.8371467 0.8580445 0.8580445 1.0547205 1.0547205 1.3008339 1.3008339 1.3647173 1.3647173 1.4834725 1.4834725 1.5223001 1.5223001 1.5687136 1.5687136 1.6221600 1.6221600 1.7534980 1.7534980 1.8459098 1.8459098 1.8818896 1.8818896 1.8996735 1.8996735 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07159 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252408 -5.7252408 -3.2448620 -3.2448620 -3.2396916 -3.2396916 -3.2142114 -3.2142114 -1.9874111 -1.9874111 -1.9837801 -1.9837801 -1.9832450 -1.9832450 -1.9814776 -1.9814776 -1.9779120 -1.9779120 -1.9776620 -1.9776620 -1.9771163 -1.9771163 -1.9765871 -1.9765871 -1.9745796 -1.9745796 -1.9731434 -1.9731434 -0.3611130 -0.3611130 -0.1225127 -0.1225127 0.1943278 0.1943278 0.3626013 0.3626013 0.4473706 0.4473706 0.5247936 0.5247936 0.5454321 0.5454321 0.5896953 0.5896953 0.6164149 0.6164149 0.7971362 0.7971362 0.8372982 0.8372982 0.8582060 0.8582060 1.0554276 1.0554276 1.3008303 1.3008303 1.3638842 1.3638842 1.4837237 1.4837237 1.5227013 1.5227013 1.5689648 1.5689648 1.6216413 1.6216413 1.7538662 1.7538662 1.8458560 1.8458560 1.8819296 1.8819296 1.8997190 1.8997190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07104 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252411 -5.7252411 -3.2448588 -3.2448588 -3.2396919 -3.2396919 -3.2142117 -3.2142117 -1.9874132 -1.9874132 -1.9837792 -1.9837792 -1.9832478 -1.9832478 -1.9814768 -1.9814768 -1.9779113 -1.9779113 -1.9776610 -1.9776610 -1.9771166 -1.9771166 -1.9765878 -1.9765878 -1.9745798 -1.9745798 -1.9731435 -1.9731435 -0.3612067 -0.3612067 -0.1225852 -0.1225852 0.1942392 0.1942392 0.3625262 0.3625262 0.4473821 0.4473821 0.5248149 0.5248149 0.5454570 0.5454570 0.5898473 0.5898473 0.6163534 0.6163534 0.7973021 0.7973021 0.8374463 0.8374463 0.8583743 0.8583743 1.0561319 1.0561319 1.3008257 1.3008257 1.3630548 1.3630548 1.4839635 1.4839635 1.5231062 1.5231062 1.5692181 1.5692181 1.6211295 1.6211295 1.7542316 1.7542316 1.8457834 1.8457834 1.8819609 1.8819609 1.8997898 1.8997898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07048 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252413 -5.7252413 -3.2448557 -3.2448557 -3.2396923 -3.2396923 -3.2142120 -3.2142120 -1.9874154 -1.9874154 -1.9837783 -1.9837783 -1.9832506 -1.9832506 -1.9814761 -1.9814761 -1.9779106 -1.9779106 -1.9776599 -1.9776599 -1.9771169 -1.9771169 -1.9765885 -1.9765885 -1.9745799 -1.9745799 -1.9731436 -1.9731436 -0.3612996 -0.3612996 -0.1226572 -0.1226572 0.1941511 0.1941511 0.3624516 0.3624516 0.4473935 0.4473935 0.5248357 0.5248357 0.5454817 0.5454817 0.5899989 0.5899989 0.6162916 0.6162916 0.7974639 0.7974639 0.8375907 0.8375907 0.8585494 0.8585494 1.0568334 1.0568334 1.3008200 1.3008200 1.3622290 1.3622290 1.4841921 1.4841921 1.5235140 1.5235140 1.5694736 1.5694736 1.6206250 1.6206250 1.7545941 1.7545941 1.8456923 1.8456923 1.8819843 1.8819843 1.8998850 1.8998850 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06993 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252416 -5.7252416 -3.2448525 -3.2448525 -3.2396926 -3.2396926 -3.2142123 -3.2142123 -1.9874175 -1.9874175 -1.9837774 -1.9837774 -1.9832535 -1.9832535 -1.9814753 -1.9814753 -1.9779099 -1.9779099 -1.9776589 -1.9776589 -1.9771173 -1.9771173 -1.9765891 -1.9765891 -1.9745801 -1.9745801 -1.9731438 -1.9731438 -0.3613917 -0.3613917 -0.1227287 -0.1227287 0.1940638 0.1940638 0.3623776 0.3623776 0.4474048 0.4474048 0.5248561 0.5248561 0.5455062 0.5455062 0.5901501 0.5901501 0.6162296 0.6162296 0.7976216 0.7976216 0.8377313 0.8377313 0.8587312 0.8587312 1.0575321 1.0575321 1.3008132 1.3008132 1.3614071 1.3614071 1.4844100 1.4844100 1.5239240 1.5239240 1.5697318 1.5697318 1.6201276 1.6201276 1.7549535 1.7549535 1.8455831 1.8455831 1.8820008 1.8820008 1.9000034 1.9000034 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06938 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252418 -5.7252418 -3.2448494 -3.2448494 -3.2396929 -3.2396929 -3.2142126 -3.2142126 -1.9874196 -1.9874196 -1.9837766 -1.9837766 -1.9832562 -1.9832562 -1.9814746 -1.9814746 -1.9779092 -1.9779092 -1.9776579 -1.9776579 -1.9771176 -1.9771176 -1.9765898 -1.9765898 -1.9745803 -1.9745803 -1.9731439 -1.9731439 -0.3614832 -0.3614832 -0.1227996 -0.1227996 0.1939771 0.1939771 0.3623041 0.3623041 0.4474160 0.4474160 0.5248760 0.5248760 0.5455304 0.5455304 0.5903008 0.5903008 0.6161673 0.6161673 0.7977753 0.7977753 0.8378682 0.8378682 0.8589198 0.8589198 1.0582279 1.0582279 1.3008053 1.3008053 1.3605890 1.3605890 1.4846173 1.4846173 1.5243356 1.5243356 1.5699929 1.5699929 1.6196377 1.6196377 1.7553094 1.7553094 1.8454561 1.8454561 1.8820114 1.8820114 1.9001438 1.9001438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06883 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252421 -5.7252421 -3.2448463 -3.2448463 -3.2396933 -3.2396933 -3.2142128 -3.2142128 -1.9874217 -1.9874217 -1.9837757 -1.9837757 -1.9832590 -1.9832590 -1.9814739 -1.9814739 -1.9779085 -1.9779085 -1.9776568 -1.9776568 -1.9771180 -1.9771180 -1.9765905 -1.9765905 -1.9745805 -1.9745805 -1.9731440 -1.9731440 -0.3615739 -0.3615739 -0.1228700 -0.1228700 0.1938911 0.1938911 0.3622312 0.3622312 0.4474272 0.4474272 0.5248955 0.5248955 0.5455545 0.5455545 0.5904512 0.5904512 0.6161047 0.6161047 0.7979252 0.7979252 0.8380012 0.8380012 0.8591150 0.8591150 1.0589207 1.0589207 1.3007963 1.3007963 1.3597749 1.3597749 1.4848144 1.4848144 1.5247480 1.5247480 1.5702574 1.5702574 1.6191551 1.6191551 1.7556616 1.7556616 1.8453118 1.8453118 1.8820168 1.8820168 1.9003050 1.9003050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06828 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252423 -5.7252423 -3.2448433 -3.2448433 -3.2396936 -3.2396936 -3.2142131 -3.2142131 -1.9874237 -1.9874237 -1.9837748 -1.9837748 -1.9832617 -1.9832617 -1.9814731 -1.9814731 -1.9779078 -1.9779078 -1.9776558 -1.9776558 -1.9771183 -1.9771183 -1.9765911 -1.9765911 -1.9745806 -1.9745806 -1.9731441 -1.9731441 -0.3616640 -0.3616640 -0.1229398 -0.1229398 0.1938057 0.1938057 0.3621587 0.3621587 0.4474382 0.4474382 0.5249146 0.5249146 0.5455783 0.5455783 0.5906011 0.5906011 0.6160419 0.6160419 0.7980713 0.7980713 0.8381302 0.8381302 0.8593169 0.8593169 1.0596107 1.0596107 1.3007861 1.3007861 1.3589649 1.3589649 1.4850015 1.4850015 1.5251605 1.5251605 1.5705255 1.5705255 1.6186801 1.6186801 1.7560099 1.7560099 1.8451506 1.8451506 1.8820182 1.8820182 1.9004855 1.9004855 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06773 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252425 -5.7252425 -3.2448402 -3.2448402 -3.2396939 -3.2396939 -3.2142134 -3.2142134 -1.9874258 -1.9874258 -1.9837739 -1.9837739 -1.9832645 -1.9832645 -1.9814724 -1.9814724 -1.9779071 -1.9779071 -1.9776548 -1.9776548 -1.9771186 -1.9771186 -1.9765918 -1.9765918 -1.9745808 -1.9745808 -1.9731443 -1.9731443 -0.3617533 -0.3617533 -0.1230091 -0.1230091 0.1937210 0.1937210 0.3620869 0.3620869 0.4474491 0.4474491 0.5249333 0.5249333 0.5456019 0.5456019 0.5907506 0.5907506 0.6159788 0.6159788 0.7982136 0.7982136 0.8382552 0.8382552 0.8595253 0.8595253 1.0602976 1.0602976 1.3007748 1.3007748 1.3581590 1.3581590 1.4851791 1.4851791 1.5255725 1.5255725 1.5707977 1.5707977 1.6182127 1.6182127 1.7563539 1.7563539 1.8449731 1.8449731 1.8820163 1.8820163 1.9006842 1.9006842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06718 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252428 -5.7252428 -3.2448372 -3.2448372 -3.2396943 -3.2396943 -3.2142137 -3.2142137 -1.9874278 -1.9874278 -1.9837731 -1.9837731 -1.9832672 -1.9832672 -1.9814717 -1.9814717 -1.9779064 -1.9779064 -1.9776538 -1.9776538 -1.9771189 -1.9771189 -1.9765925 -1.9765925 -1.9745810 -1.9745810 -1.9731444 -1.9731444 -0.3618419 -0.3618419 -0.1230779 -0.1230779 0.1936370 0.1936370 0.3620155 0.3620155 0.4474600 0.4474600 0.5249515 0.5249515 0.5456254 0.5456254 0.5908996 0.5908996 0.6159154 0.6159154 0.7983523 0.7983523 0.8383761 0.8383761 0.8597402 0.8597402 1.0609814 1.0609814 1.3007624 1.3007624 1.3573573 1.3573573 1.4853474 1.4853474 1.5259831 1.5259831 1.5710744 1.5710744 1.6177531 1.6177531 1.7566933 1.7566933 1.8447799 1.8447799 1.8820121 1.8820121 1.9008997 1.9008997 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06663 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252430 -5.7252430 -3.2448342 -3.2448342 -3.2396946 -3.2396946 -3.2142139 -3.2142139 -1.9874298 -1.9874298 -1.9837722 -1.9837722 -1.9832698 -1.9832698 -1.9814710 -1.9814710 -1.9779057 -1.9779057 -1.9776528 -1.9776528 -1.9771193 -1.9771193 -1.9765931 -1.9765931 -1.9745812 -1.9745812 -1.9731445 -1.9731445 -0.3619297 -0.3619297 -0.1231460 -0.1231460 0.1935537 0.1935537 0.3619448 0.3619448 0.4474707 0.4474707 0.5249694 0.5249694 0.5456486 0.5456486 0.5910483 0.5910483 0.6158517 0.6158517 0.7984874 0.7984874 0.8384930 0.8384930 0.8599615 0.8599615 1.0616622 1.0616622 1.3007489 1.3007489 1.3565599 1.3565599 1.4855067 1.4855067 1.5263916 1.5263916 1.5713558 1.5713558 1.6173012 1.6173012 1.7570279 1.7570279 1.8445716 1.8445716 1.8820063 1.8820063 1.9011307 1.9011307 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06608 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252432 -5.7252432 -3.2448312 -3.2448312 -3.2396949 -3.2396949 -3.2142142 -3.2142142 -1.9874318 -1.9874318 -1.9837714 -1.9837714 -1.9832725 -1.9832725 -1.9814703 -1.9814703 -1.9779050 -1.9779050 -1.9776518 -1.9776518 -1.9771196 -1.9771196 -1.9765937 -1.9765937 -1.9745813 -1.9745813 -1.9731446 -1.9731446 -0.3620169 -0.3620169 -0.1232137 -0.1232137 0.1934710 0.1934710 0.3618745 0.3618745 0.4474814 0.4474814 0.5249869 0.5249869 0.5456715 0.5456715 0.5911965 0.5911965 0.6157877 0.6157877 0.7986190 0.7986190 0.8386058 0.8386058 0.8601890 0.8601890 1.0623399 1.0623399 1.3007341 1.3007341 1.3557670 1.3557670 1.4856573 1.4856573 1.5267973 1.5267973 1.5716424 1.5716424 1.6168571 1.6168571 1.7573574 1.7573574 1.8443490 1.8443490 1.8819996 1.8819996 1.9013761 1.9013761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06553 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252435 -5.7252435 -3.2448283 -3.2448283 -3.2396952 -3.2396952 -3.2142145 -3.2142145 -1.9874338 -1.9874338 -1.9837705 -1.9837705 -1.9832751 -1.9832751 -1.9814695 -1.9814695 -1.9779043 -1.9779043 -1.9776509 -1.9776509 -1.9771199 -1.9771199 -1.9765944 -1.9765944 -1.9745815 -1.9745815 -1.9731448 -1.9731448 -0.3621033 -0.3621033 -0.1232807 -0.1232807 0.1933890 0.1933890 0.3618048 0.3618048 0.4474920 0.4474920 0.5250040 0.5250040 0.5456943 0.5456943 0.5913442 0.5913442 0.6157235 0.6157235 0.7987471 0.7987471 0.8387145 0.8387145 0.8604227 0.8604227 1.0630144 1.0630144 1.3007182 1.3007182 1.3549785 1.3549785 1.4857995 1.4857995 1.5271994 1.5271994 1.5719346 1.5719346 1.6164210 1.6164210 1.7576813 1.7576813 1.8441129 1.8441129 1.8819926 1.8819926 1.9016345 1.9016345 1.9998287 1.9998287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06498 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252437 -5.7252437 -3.2448253 -3.2448253 -3.2396956 -3.2396956 -3.2142147 -3.2142147 -1.9874358 -1.9874358 -1.9837697 -1.9837697 -1.9832777 -1.9832777 -1.9814688 -1.9814688 -1.9779037 -1.9779037 -1.9776499 -1.9776499 -1.9771202 -1.9771202 -1.9765950 -1.9765950 -1.9745817 -1.9745817 -1.9731449 -1.9731449 -0.3621890 -0.3621890 -0.1233473 -0.1233473 0.1933077 0.1933077 0.3617357 0.3617357 0.4475024 0.4475024 0.5250207 0.5250207 0.5457169 0.5457169 0.5914915 0.5914915 0.6156590 0.6156590 0.7988720 0.7988720 0.8388192 0.8388192 0.8606625 0.8606625 1.0636857 1.0636857 1.3007011 1.3007011 1.3541946 1.3541946 1.4859337 1.4859337 1.5275973 1.5275973 1.5722328 1.5722328 1.6159928 1.6159928 1.7579995 1.7579995 1.8438639 1.8438639 1.8819859 1.8819859 1.9019048 1.9019048 1.9996446 1.9996446 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06443 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252439 -5.7252439 -3.2448224 -3.2448224 -3.2396959 -3.2396959 -3.2142150 -3.2142150 -1.9874377 -1.9874377 -1.9837689 -1.9837689 -1.9832803 -1.9832803 -1.9814681 -1.9814681 -1.9779030 -1.9779030 -1.9776489 -1.9776489 -1.9771205 -1.9771205 -1.9765956 -1.9765956 -1.9745818 -1.9745818 -1.9731450 -1.9731450 -0.3622740 -0.3622740 -0.1234133 -0.1234133 0.1932271 0.1932271 0.3616671 0.3616671 0.4475128 0.4475128 0.5250370 0.5250370 0.5457392 0.5457392 0.5916384 0.5916384 0.6155942 0.6155942 0.7989935 0.7989935 0.8389198 0.8389198 0.8609081 0.8609081 1.0643538 1.0643538 1.3006827 1.3006827 1.3534154 1.3534154 1.4860601 1.4860601 1.5279903 1.5279903 1.5725373 1.5725373 1.6155726 1.6155726 1.7583116 1.7583116 1.8436029 1.8436029 1.8819800 1.8819800 1.9021859 1.9021859 1.9994647 1.9994647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06388 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252441 -5.7252441 -3.2448195 -3.2448195 -3.2396962 -3.2396962 -3.2142153 -3.2142153 -1.9874397 -1.9874397 -1.9837681 -1.9837681 -1.9832829 -1.9832829 -1.9814675 -1.9814675 -1.9779023 -1.9779023 -1.9776480 -1.9776480 -1.9771208 -1.9771208 -1.9765962 -1.9765962 -1.9745820 -1.9745820 -1.9731451 -1.9731451 -0.3623583 -0.3623583 -0.1234787 -0.1234787 0.1931471 0.1931471 0.3615990 0.3615990 0.4475231 0.4475231 0.5250530 0.5250530 0.5457614 0.5457614 0.5917849 0.5917849 0.6155291 0.6155291 0.7991119 0.7991119 0.8390164 0.8390164 0.8611595 0.8611595 1.0650187 1.0650187 1.3006632 1.3006632 1.3526409 1.3526409 1.4861791 1.4861791 1.5283776 1.5283776 1.5728487 1.5728487 1.6151606 1.6151606 1.7586172 1.7586172 1.8433307 1.8433307 1.8819754 1.8819754 1.9024767 1.9024767 1.9992891 1.9992891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06333 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252444 -5.7252444 -3.2448167 -3.2448167 -3.2396965 -3.2396965 -3.2142155 -3.2142155 -1.9874416 -1.9874416 -1.9837672 -1.9837672 -1.9832854 -1.9832854 -1.9814668 -1.9814668 -1.9779017 -1.9779017 -1.9776470 -1.9776470 -1.9771211 -1.9771211 -1.9765968 -1.9765968 -1.9745821 -1.9745821 -1.9731452 -1.9731452 -0.3624419 -0.3624419 -0.1235436 -0.1235436 0.1930678 0.1930678 0.3615315 0.3615315 0.4475333 0.4475333 0.5250687 0.5250687 0.5457833 0.5457833 0.5919309 0.5919309 0.6154638 0.6154638 0.7992271 0.7992271 0.8391090 0.8391090 0.8614164 0.8614164 1.0656802 1.0656802 1.3006424 1.3006424 1.3518712 1.3518712 1.4862908 1.4862908 1.5287585 1.5287585 1.5731671 1.5731671 1.6147566 1.6147566 1.7589160 1.7589160 1.8430483 1.8430483 1.8819723 1.8819723 1.9027761 1.9027761 1.9991181 1.9991181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06278 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252446 -5.7252446 -3.2448138 -3.2448138 -3.2396968 -3.2396968 -3.2142158 -3.2142158 -1.9874435 -1.9874435 -1.9837664 -1.9837664 -1.9832880 -1.9832880 -1.9814661 -1.9814661 -1.9779010 -1.9779010 -1.9776461 -1.9776461 -1.9771215 -1.9771215 -1.9765974 -1.9765974 -1.9745823 -1.9745823 -1.9731453 -1.9731453 -0.3625247 -0.3625247 -0.1236079 -0.1236079 0.1929891 0.1929891 0.3614646 0.3614646 0.4475434 0.4475434 0.5250840 0.5250840 0.5458050 0.5458050 0.5920765 0.5920765 0.6153982 0.6153982 0.7993392 0.7993392 0.8391977 0.8391977 0.8616788 0.8616788 1.0663383 1.0663383 1.3006203 1.3006203 1.3511064 1.3511064 1.4863956 1.4863956 1.5291325 1.5291325 1.5734932 1.5734932 1.6143608 1.6143608 1.7592076 1.7592076 1.8427564 1.8427564 1.8819710 1.8819710 1.9030833 1.9030833 1.9989517 1.9989517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06222 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252448 -5.7252448 -3.2448110 -3.2448110 -3.2396971 -3.2396971 -3.2142160 -3.2142160 -1.9874453 -1.9874453 -1.9837656 -1.9837656 -1.9832905 -1.9832905 -1.9814654 -1.9814654 -1.9779004 -1.9779004 -1.9776451 -1.9776451 -1.9771218 -1.9771218 -1.9765980 -1.9765980 -1.9745825 -1.9745825 -1.9731454 -1.9731454 -0.3626068 -0.3626068 -0.1236717 -0.1236717 0.1929112 0.1929112 0.3613982 0.3613982 0.4475534 0.4475534 0.5250989 0.5250989 0.5458265 0.5458265 0.5922217 0.5922217 0.6153323 0.6153323 0.7994484 0.7994484 0.8392825 0.8392825 0.8619464 0.8619464 1.0669931 1.0669931 1.3005969 1.3005969 1.3503466 1.3503466 1.4864938 1.4864938 1.5294988 1.5294988 1.5738271 1.5738271 1.6139731 1.6139731 1.7594917 1.7594917 1.8424560 1.8424560 1.8819717 1.8819717 1.9033972 1.9033972 1.9987901 1.9987901 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06167 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252450 -5.7252450 -3.2448082 -3.2448082 -3.2396974 -3.2396974 -3.2142163 -3.2142163 -1.9874472 -1.9874472 -1.9837648 -1.9837648 -1.9832930 -1.9832930 -1.9814647 -1.9814647 -1.9778998 -1.9778998 -1.9776442 -1.9776442 -1.9771221 -1.9771221 -1.9765986 -1.9765986 -1.9745826 -1.9745826 -1.9731456 -1.9731456 -0.3626882 -0.3626882 -0.1237349 -0.1237349 0.1928339 0.1928339 0.3613323 0.3613323 0.4475633 0.4475633 0.5251135 0.5251135 0.5458478 0.5458478 0.5923664 0.5923664 0.6152661 0.6152661 0.7995546 0.7995546 0.8393635 0.8393635 0.8622190 0.8622190 1.0676444 1.0676444 1.3005722 1.3005722 1.3495920 1.3495920 1.4865855 1.4865855 1.5298569 1.5298569 1.5741693 1.5741693 1.6135936 1.6135936 1.7597680 1.7597680 1.8421481 1.8421481 1.8819747 1.8819747 1.9037170 1.9037170 1.9986335 1.9986335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06112 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252452 -5.7252452 -3.2448055 -3.2448055 -3.2396977 -3.2396977 -3.2142165 -3.2142165 -1.9874491 -1.9874491 -1.9837640 -1.9837640 -1.9832954 -1.9832954 -1.9814641 -1.9814641 -1.9778991 -1.9778991 -1.9776433 -1.9776433 -1.9771223 -1.9771223 -1.9765992 -1.9765992 -1.9745828 -1.9745828 -1.9731457 -1.9731457 -0.3627689 -0.3627689 -0.1237976 -0.1237976 0.1927573 0.1927573 0.3612670 0.3612670 0.4475732 0.4475732 0.5251278 0.5251278 0.5458689 0.5458689 0.5925107 0.5925107 0.6151997 0.6151997 0.7996580 0.7996580 0.8394408 0.8394408 0.8624965 0.8624965 1.0682922 1.0682922 1.3005462 1.3005462 1.3488425 1.3488425 1.4866712 1.4866712 1.5302061 1.5302061 1.5745202 1.5745202 1.6132223 1.6132223 1.7600359 1.7600359 1.8418335 1.8418335 1.8819799 1.8819799 1.9040419 1.9040419 1.9984819 1.9984819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06057 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252455 -5.7252455 -3.2448027 -3.2448027 -3.2396980 -3.2396980 -3.2142168 -3.2142168 -1.9874509 -1.9874509 -1.9837633 -1.9837633 -1.9832978 -1.9832978 -1.9814634 -1.9814634 -1.9778985 -1.9778985 -1.9776423 -1.9776423 -1.9771226 -1.9771226 -1.9765998 -1.9765998 -1.9745829 -1.9745829 -1.9731458 -1.9731458 -0.3628489 -0.3628489 -0.1238597 -0.1238597 0.1926814 0.1926814 0.3612023 0.3612023 0.4475829 0.4475829 0.5251418 0.5251418 0.5458897 0.5458897 0.5926546 0.5926546 0.6151329 0.6151329 0.7997586 0.7997586 0.8395144 0.8395144 0.8627788 0.8627788 1.0689365 1.0689365 1.3005189 1.3005189 1.3480983 1.3480983 1.4867509 1.4867509 1.5305459 1.5305459 1.5748800 1.5748800 1.6128593 1.6128593 1.7602952 1.7602952 1.8415133 1.8415133 1.8819876 1.8819876 1.9043710 1.9043710 1.9983356 1.9983356 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06002 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252457 -5.7252457 -3.2448000 -3.2448000 -3.2396983 -3.2396983 -3.2142170 -3.2142170 -1.9874527 -1.9874527 -1.9837625 -1.9837625 -1.9833003 -1.9833003 -1.9814627 -1.9814627 -1.9778979 -1.9778979 -1.9776414 -1.9776414 -1.9771229 -1.9771229 -1.9766004 -1.9766004 -1.9745831 -1.9745831 -1.9731459 -1.9731459 -0.3629281 -0.3629281 -0.1239213 -0.1239213 0.1926061 0.1926061 0.3611381 0.3611381 0.4475925 0.4475925 0.5251555 0.5251555 0.5459104 0.5459104 0.5927980 0.5927980 0.6150659 0.6150659 0.7998566 0.7998566 0.8395845 0.8395845 0.8630655 0.8630655 1.0695773 1.0695773 1.3004901 1.3004901 1.3473594 1.3473594 1.4868250 1.4868250 1.5308758 1.5308758 1.5752491 1.5752491 1.6125044 1.6125044 1.7605455 1.7605455 1.8411882 1.8411882 1.8819977 1.8819977 1.9047036 1.9047036 1.9981947 1.9981947 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05947 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252459 -5.7252459 -3.2447973 -3.2447973 -3.2396986 -3.2396986 -3.2142173 -3.2142173 -1.9874545 -1.9874545 -1.9837617 -1.9837617 -1.9833027 -1.9833027 -1.9814621 -1.9814621 -1.9778973 -1.9778973 -1.9776405 -1.9776405 -1.9771232 -1.9771232 -1.9766009 -1.9766009 -1.9745832 -1.9745832 -1.9731460 -1.9731460 -0.3630067 -0.3630067 -0.1239823 -0.1239823 0.1925315 0.1925315 0.3610745 0.3610745 0.4476021 0.4476021 0.5251688 0.5251688 0.5459308 0.5459308 0.5929410 0.5929410 0.6149986 0.6149986 0.7999518 0.7999518 0.8396510 0.8396510 0.8633565 0.8633565 1.0702144 1.0702144 1.3004600 1.3004600 1.3466260 1.3466260 1.4868937 1.4868937 1.5311953 1.5311953 1.5756278 1.5756278 1.6121577 1.6121577 1.7607864 1.7607864 1.8408594 1.8408594 1.8820103 1.8820103 1.9050390 1.9050390 1.9980593 1.9980593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05892 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252461 -5.7252461 -3.2447946 -3.2447946 -3.2396989 -3.2396989 -3.2142175 -3.2142175 -1.9874563 -1.9874563 -1.9837610 -1.9837610 -1.9833050 -1.9833050 -1.9814614 -1.9814614 -1.9778966 -1.9778966 -1.9776396 -1.9776396 -1.9771235 -1.9771235 -1.9766015 -1.9766015 -1.9745834 -1.9745834 -1.9731461 -1.9731461 -0.3630845 -0.3630845 -0.1240428 -0.1240428 0.1924576 0.1924576 0.3610114 0.3610114 0.4476115 0.4476115 0.5251819 0.5251819 0.5459510 0.5459510 0.5930836 0.5930836 0.6149311 0.6149311 0.8000445 0.8000445 0.8397142 0.8397142 0.8636516 0.8636516 1.0708480 1.0708480 1.3004284 1.3004284 1.3458982 1.3458982 1.4869572 1.4869572 1.5315038 1.5315038 1.5760163 1.5760163 1.6118193 1.6118193 1.7610174 1.7610174 1.8405277 1.8405277 1.8820252 1.8820252 1.9053766 1.9053766 1.9979296 1.9979296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05837 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252463 -5.7252463 -3.2447920 -3.2447920 -3.2396992 -3.2396992 -3.2142177 -3.2142177 -1.9874580 -1.9874580 -1.9837602 -1.9837602 -1.9833074 -1.9833074 -1.9814608 -1.9814608 -1.9778960 -1.9778960 -1.9776387 -1.9776387 -1.9771238 -1.9771238 -1.9766020 -1.9766020 -1.9745835 -1.9745835 -1.9731462 -1.9731462 -0.3631616 -0.3631616 -0.1241027 -0.1241027 0.1923844 0.1923844 0.3609489 0.3609489 0.4476209 0.4476209 0.5251946 0.5251946 0.5459711 0.5459711 0.5932257 0.5932257 0.6148633 0.6148633 0.8001347 0.8001347 0.8397740 0.8397740 0.8639505 0.8639505 1.0714778 1.0714778 1.3003954 1.3003954 1.3451759 1.3451759 1.4870157 1.4870157 1.5318010 1.5318010 1.5764150 1.5764150 1.6114890 1.6114890 1.7612382 1.7612382 1.8401941 1.8401941 1.8820424 1.8820424 1.9057156 1.9057156 1.9978056 1.9978056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05782 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252465 -5.7252465 -3.2447894 -3.2447894 -3.2396995 -3.2396995 -3.2142180 -3.2142180 -1.9874598 -1.9874598 -1.9837594 -1.9837594 -1.9833097 -1.9833097 -1.9814601 -1.9814601 -1.9778954 -1.9778954 -1.9776379 -1.9776379 -1.9771241 -1.9771241 -1.9766026 -1.9766026 -1.9745837 -1.9745837 -1.9731463 -1.9731463 -0.3632379 -0.3632379 -0.1241620 -0.1241620 0.1923118 0.1923118 0.3608869 0.3608869 0.4476302 0.4476302 0.5252071 0.5252071 0.5459909 0.5459909 0.5933674 0.5933674 0.6147951 0.6147951 0.8002224 0.8002224 0.8398306 0.8398306 0.8642532 0.8642532 1.0721039 1.0721039 1.3003609 1.3003609 1.3444594 1.3444594 1.4870695 1.4870695 1.5320865 1.5320865 1.5768240 1.5768240 1.6111668 1.6111668 1.7614484 1.7614484 1.8398594 1.8398594 1.8820620 1.8820620 1.9060554 1.9060554 1.9976877 1.9976877 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05727 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252467 -5.7252467 -3.2447868 -3.2447868 -3.2396997 -3.2396997 -3.2142182 -3.2142182 -1.9874615 -1.9874615 -1.9837587 -1.9837587 -1.9833120 -1.9833120 -1.9814595 -1.9814595 -1.9778948 -1.9778948 -1.9776370 -1.9776370 -1.9771243 -1.9771243 -1.9766031 -1.9766031 -1.9745838 -1.9745838 -1.9731464 -1.9731464 -0.3633136 -0.3633136 -0.1242208 -0.1242208 0.1922399 0.1922399 0.3608255 0.3608255 0.4476394 0.4476394 0.5252193 0.5252193 0.5460105 0.5460105 0.5935086 0.5935086 0.6147267 0.6147267 0.8003077 0.8003077 0.8398841 0.8398841 0.8645594 0.8645594 1.0727262 1.0727262 1.3003249 1.3003249 1.3437488 1.3437488 1.4871186 1.4871186 1.5323599 1.5323599 1.5772435 1.5772435 1.6108528 1.6108528 1.7616475 1.7616475 1.8395247 1.8395247 1.8820837 1.8820837 1.9063956 1.9063956 1.9975758 1.9975758 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05672 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252469 -5.7252469 -3.2447842 -3.2447842 -3.2397000 -3.2397000 -3.2142185 -3.2142185 -1.9874632 -1.9874632 -1.9837580 -1.9837580 -1.9833143 -1.9833143 -1.9814589 -1.9814589 -1.9778942 -1.9778942 -1.9776361 -1.9776361 -1.9771246 -1.9771246 -1.9766037 -1.9766037 -1.9745839 -1.9745839 -1.9731465 -1.9731465 -0.3633885 -0.3633885 -0.1242791 -0.1242791 0.1921687 0.1921687 0.3607647 0.3607647 0.4476484 0.4476484 0.5252312 0.5252312 0.5460299 0.5460299 0.5936494 0.5936494 0.6146581 0.6146581 0.8003907 0.8003907 0.8399346 0.8399346 0.8648688 0.8648688 1.0733447 1.0733447 1.3002873 1.3002873 1.3430440 1.3430440 1.4871634 1.4871634 1.5326210 1.5326210 1.5776738 1.5776738 1.6105469 1.6105469 1.7618352 1.7618352 1.8391908 1.8391908 1.8821074 1.8821074 1.9067354 1.9067354 1.9974702 1.9974702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05617 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252471 -5.7252471 -3.2447816 -3.2447816 -3.2397003 -3.2397003 -3.2142187 -3.2142187 -1.9874649 -1.9874649 -1.9837572 -1.9837572 -1.9833166 -1.9833166 -1.9814582 -1.9814582 -1.9778936 -1.9778936 -1.9776353 -1.9776353 -1.9771249 -1.9771249 -1.9766042 -1.9766042 -1.9745841 -1.9745841 -1.9731466 -1.9731466 -0.3634627 -0.3634627 -0.1243368 -0.1243368 0.1920982 0.1920982 0.3607044 0.3607044 0.4476574 0.4476574 0.5252428 0.5252428 0.5460491 0.5460491 0.5937898 0.5937898 0.6145891 0.6145891 0.8004714 0.8004714 0.8399821 0.8399821 0.8651814 0.8651814 1.0739593 1.0739593 1.3002482 1.3002482 1.3423453 1.3423453 1.4872040 1.4872040 1.5328695 1.5328695 1.5781148 1.5781148 1.6102490 1.6102490 1.7620111 1.7620111 1.8388586 1.8388586 1.8821331 1.8821331 1.9070745 1.9070745 1.9973709 1.9973709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05562 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252473 -5.7252473 -3.2447791 -3.2447791 -3.2397006 -3.2397006 -3.2142189 -3.2142189 -1.9874666 -1.9874666 -1.9837565 -1.9837565 -1.9833188 -1.9833188 -1.9814576 -1.9814576 -1.9778931 -1.9778931 -1.9776344 -1.9776344 -1.9771252 -1.9771252 -1.9766047 -1.9766047 -1.9745842 -1.9745842 -1.9731467 -1.9731467 -0.3635362 -0.3635362 -0.1243939 -0.1243939 0.1920284 0.1920284 0.3606447 0.3606447 0.4476664 0.4476664 0.5252542 0.5252542 0.5460680 0.5460680 0.5939297 0.5939297 0.6145199 0.6145199 0.8005499 0.8005499 0.8400268 0.8400268 0.8654968 0.8654968 1.0745700 1.0745700 1.3002075 1.3002075 1.3416526 1.3416526 1.4872406 1.4872406 1.5331051 1.5331051 1.5785668 1.5785668 1.6099592 1.6099592 1.7621746 1.7621746 1.8385290 1.8385290 1.8821607 1.8821607 1.9074122 1.9074122 1.9972781 1.9972781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05507 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252475 -5.7252475 -3.2447766 -3.2447766 -3.2397008 -3.2397008 -3.2142191 -3.2142191 -1.9874683 -1.9874683 -1.9837558 -1.9837558 -1.9833210 -1.9833210 -1.9814570 -1.9814570 -1.9778925 -1.9778925 -1.9776336 -1.9776336 -1.9771254 -1.9771254 -1.9766053 -1.9766053 -1.9745844 -1.9745844 -1.9731468 -1.9731468 -0.3636090 -0.3636090 -0.1244505 -0.1244505 0.1919592 0.1919592 0.3605856 0.3605856 0.4476752 0.4476752 0.5252653 0.5252653 0.5460868 0.5460868 0.5940692 0.5940692 0.6144504 0.6144504 0.8006262 0.8006262 0.8400688 0.8400688 0.8658148 0.8658148 1.0751768 1.0751768 1.3001651 1.3001651 1.3409662 1.3409662 1.4872733 1.4872733 1.5333277 1.5333277 1.5790298 1.5790298 1.6096773 1.6096773 1.7623255 1.7623255 1.8382028 1.8382028 1.8821899 1.8821899 1.9077481 1.9077481 1.9971919 1.9971919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05452 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252477 -5.7252477 -3.2447741 -3.2447741 -3.2397011 -3.2397011 -3.2142194 -3.2142194 -1.9874699 -1.9874699 -1.9837551 -1.9837551 -1.9833232 -1.9833232 -1.9814564 -1.9814564 -1.9778919 -1.9778919 -1.9776327 -1.9776327 -1.9771257 -1.9771257 -1.9766058 -1.9766058 -1.9745845 -1.9745845 -1.9731469 -1.9731469 -0.3636810 -0.3636810 -0.1245065 -0.1245065 0.1918907 0.1918907 0.3605270 0.3605270 0.4476839 0.4476839 0.5252762 0.5252762 0.5461054 0.5461054 0.5942083 0.5942083 0.6143806 0.6143806 0.8007005 0.8007005 0.8401081 0.8401081 0.8661354 0.8661354 1.0757796 1.0757796 1.3001211 1.3001211 1.3402861 1.3402861 1.4873023 1.4873023 1.5335371 1.5335371 1.5795039 1.5795039 1.6094033 1.6094033 1.7624634 1.7624634 1.8378810 1.8378810 1.8822207 1.8822207 1.9080818 1.9080818 1.9971125 1.9971125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05396 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252479 -5.7252479 -3.2447717 -3.2447717 -3.2397014 -3.2397014 -3.2142196 -3.2142196 -1.9874715 -1.9874715 -1.9837544 -1.9837544 -1.9833254 -1.9833254 -1.9814558 -1.9814558 -1.9778913 -1.9778913 -1.9776319 -1.9776319 -1.9771259 -1.9771259 -1.9766063 -1.9766063 -1.9745846 -1.9745846 -1.9731470 -1.9731470 -0.3637523 -0.3637523 -0.1245620 -0.1245620 0.1918229 0.1918229 0.3604690 0.3604690 0.4476925 0.4476925 0.5252868 0.5252868 0.5461237 0.5461237 0.5943469 0.5943469 0.6143105 0.6143105 0.8007727 0.8007727 0.8401449 0.8401449 0.8664582 0.8664582 1.0763783 1.0763783 1.3000754 1.3000754 1.3396123 1.3396123 1.4873278 1.4873278 1.5337333 1.5337333 1.5799890 1.5799890 1.6091372 1.6091372 1.7625877 1.7625877 1.8375642 1.8375642 1.8822529 1.8822529 1.9084128 1.9084128 1.9970400 1.9970400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05341 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252481 -5.7252481 -3.2447692 -3.2447692 -3.2397016 -3.2397016 -3.2142198 -3.2142198 -1.9874732 -1.9874732 -1.9837537 -1.9837537 -1.9833276 -1.9833276 -1.9814552 -1.9814552 -1.9778908 -1.9778908 -1.9776311 -1.9776311 -1.9771262 -1.9771262 -1.9766068 -1.9766068 -1.9745848 -1.9745848 -1.9731471 -1.9731471 -0.3638229 -0.3638229 -0.1246169 -0.1246169 0.1917558 0.1917558 0.3604115 0.3604115 0.4477011 0.4477011 0.5252971 0.5252971 0.5461419 0.5461419 0.5944851 0.5944851 0.6142402 0.6142402 0.8008429 0.8008429 0.8401793 0.8401793 0.8667832 0.8667832 1.0769730 1.0769730 1.3000279 1.3000279 1.3389451 1.3389451 1.4873499 1.4873499 1.5339162 1.5339162 1.5804851 1.5804851 1.6088790 1.6088790 1.7626983 1.7626983 1.8372534 1.8372534 1.8822864 1.8822864 1.9087406 1.9087406 1.9969744 1.9969744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05286 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252482 -5.7252482 -3.2447668 -3.2447668 -3.2397019 -3.2397019 -3.2142200 -3.2142200 -1.9874747 -1.9874747 -1.9837530 -1.9837530 -1.9833297 -1.9833297 -1.9814546 -1.9814546 -1.9778902 -1.9778902 -1.9776303 -1.9776303 -1.9771264 -1.9771264 -1.9766073 -1.9766073 -1.9745849 -1.9745849 -1.9731472 -1.9731472 -0.3638928 -0.3638928 -0.1246713 -0.1246713 0.1916893 0.1916893 0.3603547 0.3603547 0.4477095 0.4477095 0.5253072 0.5253072 0.5461598 0.5461598 0.5946229 0.5946229 0.6141696 0.6141696 0.8009111 0.8009111 0.8402112 0.8402112 0.8671100 0.8671100 1.0775636 1.0775636 1.2999786 1.2999786 1.3382845 1.3382845 1.4873688 1.4873688 1.5340858 1.5340858 1.5809921 1.5809921 1.6086284 1.6086284 1.7627946 1.7627946 1.8369492 1.8369492 1.8823210 1.8823210 1.9090650 1.9090650 1.9969160 1.9969160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05231 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252484 -5.7252484 -3.2447644 -3.2447644 -3.2397022 -3.2397022 -3.2142202 -3.2142202 -1.9874763 -1.9874763 -1.9837523 -1.9837523 -1.9833318 -1.9833318 -1.9814540 -1.9814540 -1.9778897 -1.9778897 -1.9776295 -1.9776295 -1.9771267 -1.9771267 -1.9766078 -1.9766078 -1.9745850 -1.9745850 -1.9731473 -1.9731473 -0.3639620 -0.3639620 -0.1247251 -0.1247251 0.1916235 0.1916235 0.3602983 0.3602983 0.4477179 0.4477179 0.5253171 0.5253171 0.5461776 0.5461776 0.5947602 0.5947602 0.6140987 0.6140987 0.8009775 0.8009775 0.8402410 0.8402410 0.8674385 0.8674385 1.0781500 1.0781500 1.2999275 1.2999275 1.3376306 1.3376306 1.4873846 1.4873846 1.5342421 1.5342421 1.5815099 1.5815099 1.6083856 1.6083856 1.7628763 1.7628763 1.8366525 1.8366525 1.8823566 1.8823566 1.9093854 1.9093854 1.9968648 1.9968648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05176 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252486 -5.7252486 -3.2447621 -3.2447621 -3.2397024 -3.2397024 -3.2142204 -3.2142204 -1.9874779 -1.9874779 -1.9837516 -1.9837516 -1.9833339 -1.9833339 -1.9814534 -1.9814534 -1.9778891 -1.9778891 -1.9776287 -1.9776287 -1.9771269 -1.9771269 -1.9766083 -1.9766083 -1.9745851 -1.9745851 -1.9731474 -1.9731474 -0.3640304 -0.3640304 -0.1247783 -0.1247783 0.1915584 0.1915584 0.3602426 0.3602426 0.4477262 0.4477262 0.5253268 0.5253268 0.5461951 0.5461951 0.5948971 0.5948971 0.6140275 0.6140275 0.8010420 0.8010420 0.8402686 0.8402686 0.8677685 0.8677685 1.0787321 1.0787321 1.2998746 1.2998746 1.3369835 1.3369835 1.4873974 1.4873974 1.5343853 1.5343853 1.5820385 1.5820385 1.6081505 1.6081505 1.7629431 1.7629431 1.8363639 1.8363639 1.8823931 1.8823931 1.9097015 1.9097015 1.9968210 1.9968210 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05121 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252488 -5.7252488 -3.2447597 -3.2447597 -3.2397027 -3.2397027 -3.2142207 -3.2142207 -1.9874794 -1.9874794 -1.9837510 -1.9837510 -1.9833359 -1.9833359 -1.9814528 -1.9814528 -1.9778886 -1.9778886 -1.9776279 -1.9776279 -1.9771272 -1.9771272 -1.9766087 -1.9766087 -1.9745853 -1.9745853 -1.9731475 -1.9731475 -0.3640981 -0.3640981 -0.1248310 -0.1248310 0.1914940 0.1914940 0.3601874 0.3601874 0.4477343 0.4477343 0.5253362 0.5253362 0.5462124 0.5462124 0.5950335 0.5950335 0.6139560 0.6139560 0.8011047 0.8011047 0.8402940 0.8402940 0.8680999 0.8680999 1.0793100 1.0793100 1.2998198 1.2998198 1.3363433 1.3363433 1.4874074 1.4874074 1.5345153 1.5345153 1.5825775 1.5825775 1.6079230 1.6079230 1.7629946 1.7629946 1.8360841 1.8360841 1.8824304 1.8824304 1.9100131 1.9100131 1.9967845 1.9967845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05066 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252490 -5.7252490 -3.2447574 -3.2447574 -3.2397029 -3.2397029 -3.2142209 -3.2142209 -1.9874809 -1.9874809 -1.9837503 -1.9837503 -1.9833380 -1.9833380 -1.9814522 -1.9814522 -1.9778880 -1.9778880 -1.9776271 -1.9776271 -1.9771274 -1.9771274 -1.9766092 -1.9766092 -1.9745854 -1.9745854 -1.9731476 -1.9731476 -0.3641651 -0.3641651 -0.1248832 -0.1248832 0.1914303 0.1914303 0.3601328 0.3601328 0.4477424 0.4477424 0.5253454 0.5253454 0.5462295 0.5462295 0.5951696 0.5951696 0.6138843 0.6138843 0.8011657 0.8011657 0.8403175 0.8403175 0.8684324 0.8684324 1.0798837 1.0798837 1.2997630 1.2997630 1.3357101 1.3357101 1.4874147 1.4874147 1.5346324 1.5346324 1.5831268 1.5831268 1.6077030 1.6077030 1.7630305 1.7630305 1.8358138 1.8358138 1.8824682 1.8824682 1.9103197 1.9103197 1.9967557 1.9967557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05011 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252492 -5.7252492 -3.2447555 -3.2447555 -3.2397035 -3.2397035 -3.2142211 -3.2142211 -1.9875019 -1.9875019 -1.9837528 -1.9837528 -1.9833487 -1.9833487 -1.9814787 -1.9814787 -1.9778888 -1.9778888 -1.9776333 -1.9776333 -1.9771324 -1.9771324 -1.9766164 -1.9766164 -1.9745862 -1.9745862 -1.9731480 -1.9731480 -0.3642314 -0.3642314 -0.1249348 -0.1249348 0.1913672 0.1913672 0.3600781 0.3600781 0.4477498 0.4477498 0.5253518 0.5253518 0.5462398 0.5462398 0.5953036 0.5953036 0.6138113 0.6138113 0.8012231 0.8012231 0.8403389 0.8403389 0.8687659 0.8687659 1.0804513 1.0804513 1.2997033 1.2997033 1.3350837 1.3350837 1.4874186 1.4874186 1.5347348 1.5347348 1.5836861 1.5836861 1.6074888 1.6074888 1.7630474 1.7630474 1.8355493 1.8355493 1.8825062 1.8825062 1.9106165 1.9106165 1.9967266 1.9967266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04956 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252494 -5.7252494 -3.2447532 -3.2447532 -3.2397037 -3.2397037 -3.2142213 -3.2142213 -1.9875034 -1.9875034 -1.9837521 -1.9837521 -1.9833507 -1.9833507 -1.9814782 -1.9814782 -1.9778883 -1.9778883 -1.9776326 -1.9776326 -1.9771327 -1.9771327 -1.9766169 -1.9766169 -1.9745863 -1.9745863 -1.9731480 -1.9731480 -0.3642970 -0.3642970 -0.1249858 -0.1249858 0.1913048 0.1913048 0.3600246 0.3600246 0.4477577 0.4477577 0.5253606 0.5253606 0.5462565 0.5462565 0.5954387 0.5954387 0.6137390 0.6137390 0.8012807 0.8012807 0.8403586 0.8403586 0.8691001 0.8691001 1.0810161 1.0810161 1.2996425 1.2996425 1.3344649 1.3344649 1.4874208 1.4874208 1.5348265 1.5348265 1.5842553 1.5842553 1.6072838 1.6072838 1.7630511 1.7630511 1.8352998 1.8352998 1.8825449 1.8825449 1.9109122 1.9109122 1.9967131 1.9967131 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04901 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252495 -5.7252495 -3.2447510 -3.2447510 -3.2397039 -3.2397039 -3.2142215 -3.2142215 -1.9875049 -1.9875049 -1.9837515 -1.9837515 -1.9833527 -1.9833527 -1.9814777 -1.9814777 -1.9778878 -1.9778878 -1.9776319 -1.9776319 -1.9771329 -1.9771329 -1.9766174 -1.9766174 -1.9745864 -1.9745864 -1.9731481 -1.9731481 -0.3643618 -0.3643618 -0.1250362 -0.1250362 0.1912431 0.1912431 0.3599717 0.3599717 0.4477655 0.4477655 0.5253692 0.5253692 0.5462729 0.5462729 0.5955735 0.5955735 0.6136664 0.6136664 0.8013367 0.8013367 0.8403766 0.8403766 0.8694350 0.8694350 1.0815766 1.0815766 1.2995797 1.2995797 1.3338534 1.3338534 1.4874206 1.4874206 1.5349058 1.5349058 1.5848340 1.5848340 1.6070863 1.6070863 1.7630384 1.7630384 1.8350616 1.8350616 1.8825838 1.8825838 1.9112020 1.9112020 1.9967074 1.9967074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04846 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252497 -5.7252497 -3.2447488 -3.2447488 -3.2397042 -3.2397042 -3.2142217 -3.2142217 -1.9875064 -1.9875064 -1.9837509 -1.9837509 -1.9833547 -1.9833547 -1.9814772 -1.9814772 -1.9778873 -1.9778873 -1.9776311 -1.9776311 -1.9771331 -1.9771331 -1.9766178 -1.9766178 -1.9745865 -1.9745865 -1.9731482 -1.9731482 -0.3644259 -0.3644259 -0.1250862 -0.1250862 0.1911821 0.1911821 0.3599194 0.3599194 0.4477733 0.4477733 0.5253775 0.5253775 0.5462892 0.5462892 0.5957078 0.5957078 0.6135936 0.6135936 0.8013912 0.8013912 0.8403930 0.8403930 0.8697704 0.8697704 1.0821325 1.0821325 1.2995147 1.2995147 1.3332493 1.3332493 1.4874182 1.4874182 1.5349730 1.5349730 1.5854217 1.5854217 1.6068962 1.6068962 1.7630091 1.7630091 1.8348351 1.8348351 1.8826228 1.8826228 1.9114858 1.9114858 1.9967095 1.9967095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04791 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252499 -5.7252499 -3.2447466 -3.2447466 -3.2397044 -3.2397044 -3.2142219 -3.2142219 -1.9875079 -1.9875079 -1.9837503 -1.9837503 -1.9833566 -1.9833566 -1.9814768 -1.9814768 -1.9778868 -1.9778868 -1.9776304 -1.9776304 -1.9771334 -1.9771334 -1.9766183 -1.9766183 -1.9745866 -1.9745866 -1.9731483 -1.9731483 -0.3644893 -0.3644893 -0.1251355 -0.1251355 0.1911218 0.1911218 0.3598676 0.3598676 0.4477809 0.4477809 0.5253856 0.5253856 0.5463053 0.5463053 0.5958416 0.5958416 0.6135204 0.6135204 0.8014441 0.8014441 0.8404077 0.8404077 0.8701060 0.8701060 1.0826839 1.0826839 1.2994476 1.2994476 1.3326528 1.3326528 1.4874135 1.4874135 1.5350284 1.5350284 1.5860183 1.5860183 1.6067135 1.6067135 1.7629629 1.7629629 1.8346208 1.8346208 1.8826618 1.8826618 1.9117632 1.9117632 1.9967196 1.9967196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04736 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252500 -5.7252500 -3.2447444 -3.2447444 -3.2397047 -3.2397047 -3.2142221 -3.2142221 -1.9875093 -1.9875093 -1.9837496 -1.9837496 -1.9833586 -1.9833586 -1.9814763 -1.9814763 -1.9778863 -1.9778863 -1.9776297 -1.9776297 -1.9771336 -1.9771336 -1.9766187 -1.9766187 -1.9745868 -1.9745868 -1.9731484 -1.9731484 -0.3645520 -0.3645520 -0.1251843 -0.1251843 0.1910622 0.1910622 0.3598165 0.3598165 0.4477885 0.4477885 0.5253936 0.5253936 0.5463212 0.5463212 0.5959751 0.5959751 0.6134470 0.6134470 0.8014955 0.8014955 0.8404209 0.8404209 0.8704418 0.8704418 1.0832308 1.0832308 1.2993782 1.2993782 1.3320639 1.3320639 1.4874068 1.4874068 1.5350722 1.5350722 1.5866232 1.5866232 1.6065382 1.6065382 1.7628996 1.7628996 1.8344192 1.8344192 1.8827007 1.8827007 1.9120340 1.9120340 1.9967376 1.9967376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04681 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252502 -5.7252502 -3.2447423 -3.2447423 -3.2397049 -3.2397049 -3.2142223 -3.2142223 -1.9875108 -1.9875108 -1.9837490 -1.9837490 -1.9833605 -1.9833605 -1.9814758 -1.9814758 -1.9778858 -1.9778858 -1.9776290 -1.9776290 -1.9771338 -1.9771338 -1.9766192 -1.9766192 -1.9745869 -1.9745869 -1.9731485 -1.9731485 -0.3646140 -0.3646140 -0.1252325 -0.1252325 0.1910032 0.1910032 0.3597658 0.3597658 0.4477959 0.4477959 0.5254014 0.5254014 0.5463368 0.5463368 0.5961081 0.5961081 0.6133733 0.6133733 0.8015455 0.8015455 0.8404327 0.8404327 0.8707775 0.8707775 1.0837730 1.0837730 1.2993067 1.2993067 1.3314828 1.3314828 1.4873981 1.4873981 1.5351048 1.5351048 1.5872360 1.5872360 1.6063704 1.6063704 1.7628192 1.7628192 1.8342307 1.8342307 1.8827393 1.8827393 1.9122979 1.9122979 1.9967637 1.9967637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04626 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252504 -5.7252504 -3.2447402 -3.2447402 -3.2397051 -3.2397051 -3.2142225 -3.2142225 -1.9875122 -1.9875122 -1.9837484 -1.9837484 -1.9833623 -1.9833623 -1.9814754 -1.9814754 -1.9778853 -1.9778853 -1.9776283 -1.9776283 -1.9771341 -1.9771341 -1.9766196 -1.9766196 -1.9745870 -1.9745870 -1.9731485 -1.9731485 -0.3646752 -0.3646752 -0.1252802 -0.1252802 0.1909449 0.1909449 0.3597158 0.3597158 0.4478033 0.4478033 0.5254089 0.5254089 0.5463523 0.5463523 0.5962406 0.5962406 0.6132993 0.6132993 0.8015940 0.8015940 0.8404431 0.8404431 0.8711131 0.8711131 1.0843106 1.0843106 1.2992328 1.2992328 1.3309095 1.3309095 1.4873875 1.4873875 1.5351265 1.5351265 1.5878561 1.5878561 1.6062102 1.6062102 1.7627214 1.7627214 1.8340555 1.8340555 1.8827777 1.8827777 1.9125548 1.9125548 1.9967979 1.9967979 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04570 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252505 -5.7252505 -3.2447381 -3.2447381 -3.2397054 -3.2397054 -3.2142227 -3.2142227 -1.9875136 -1.9875136 -1.9837478 -1.9837478 -1.9833642 -1.9833642 -1.9814749 -1.9814749 -1.9778848 -1.9778848 -1.9776276 -1.9776276 -1.9771343 -1.9771343 -1.9766200 -1.9766200 -1.9745871 -1.9745871 -1.9731486 -1.9731486 -0.3647357 -0.3647357 -0.1253273 -0.1253273 0.1908873 0.1908873 0.3596663 0.3596663 0.4478106 0.4478106 0.5254163 0.5254163 0.5463676 0.5463676 0.5963728 0.5963728 0.6132250 0.6132250 0.8016412 0.8016412 0.8404522 0.8404522 0.8714483 0.8714483 1.0848434 1.0848434 1.2991566 1.2991566 1.3303441 1.3303441 1.4873751 1.4873751 1.5351376 1.5351376 1.5884832 1.5884832 1.6060575 1.6060575 1.7626063 1.7626063 1.8338941 1.8338941 1.8828156 1.8828156 1.9128045 1.9128045 1.9968402 1.9968402 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04515 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252507 -5.7252507 -3.2447360 -3.2447360 -3.2397056 -3.2397056 -3.2142228 -3.2142228 -1.9875150 -1.9875150 -1.9837473 -1.9837473 -1.9833660 -1.9833660 -1.9814744 -1.9814744 -1.9778843 -1.9778843 -1.9776269 -1.9776269 -1.9771345 -1.9771345 -1.9766205 -1.9766205 -1.9745872 -1.9745872 -1.9731487 -1.9731487 -0.3647955 -0.3647955 -0.1253739 -0.1253739 0.1908304 0.1908304 0.3596175 0.3596175 0.4478178 0.4478178 0.5254235 0.5254235 0.5463826 0.5463826 0.5965045 0.5965045 0.6131504 0.6131504 0.8016871 0.8016871 0.8404600 0.8404600 0.8717831 0.8717831 1.0853715 1.0853715 1.2990781 1.2990781 1.3297868 1.3297868 1.4873610 1.4873610 1.5351385 1.5351385 1.5891166 1.5891166 1.6059126 1.6059126 1.7624738 1.7624738 1.8337467 1.8337467 1.8828531 1.8828531 1.9130468 1.9130468 1.9968906 1.9968906 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04460 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252509 -5.7252509 -3.2447340 -3.2447340 -3.2397058 -3.2397058 -3.2142230 -3.2142230 -1.9875164 -1.9875164 -1.9837467 -1.9837467 -1.9833679 -1.9833679 -1.9814740 -1.9814740 -1.9778839 -1.9778839 -1.9776262 -1.9776262 -1.9771347 -1.9771347 -1.9766209 -1.9766209 -1.9745873 -1.9745873 -1.9731488 -1.9731488 -0.3648545 -0.3648545 -0.1254199 -0.1254199 0.1907742 0.1907742 0.3595692 0.3595692 0.4478249 0.4478249 0.5254306 0.5254306 0.5463975 0.5463975 0.5966358 0.5966358 0.6130756 0.6130756 0.8017317 0.8017317 0.8404666 0.8404666 0.8721172 0.8721172 1.0858948 1.0858948 1.2989971 1.2989971 1.3292377 1.3292377 1.4873452 1.4873452 1.5351295 1.5351295 1.5897556 1.5897556 1.6057756 1.6057756 1.7623238 1.7623238 1.8336134 1.8336134 1.8828899 1.8828899 1.9132815 1.9132815 1.9969492 1.9969492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04405 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252510 -5.7252510 -3.2447319 -3.2447319 -3.2397060 -3.2397060 -3.2142232 -3.2142232 -1.9875177 -1.9875177 -1.9837461 -1.9837461 -1.9833697 -1.9833697 -1.9814736 -1.9814736 -1.9778834 -1.9778834 -1.9776256 -1.9776256 -1.9771349 -1.9771349 -1.9766213 -1.9766213 -1.9745874 -1.9745874 -1.9731488 -1.9731488 -0.3649129 -0.3649129 -0.1254653 -0.1254653 0.1907186 0.1907186 0.3595214 0.3595214 0.4478319 0.4478319 0.5254374 0.5254374 0.5464122 0.5464122 0.5967666 0.5967666 0.6130005 0.6130005 0.8017750 0.8017750 0.8404722 0.8404722 0.8724505 0.8724505 1.0864133 1.0864133 1.2989137 1.2989137 1.3286968 1.3286968 1.4873279 1.4873279 1.5351110 1.5351110 1.5903995 1.5903995 1.6056467 1.6056467 1.7621564 1.7621564 1.8334946 1.8334946 1.8829261 1.8829261 1.9135085 1.9135085 1.9970160 1.9970160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 878.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04350 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252512 -5.7252512 -3.2447312 -3.2447312 -3.2397063 -3.2397063 -3.2142234 -3.2142234 -1.9875560 -1.9875560 -1.9837457 -1.9837457 -1.9833964 -1.9833964 -1.9814800 -1.9814800 -1.9778911 -1.9778911 -1.9776326 -1.9776326 -1.9771364 -1.9771364 -1.9766321 -1.9766321 -1.9745886 -1.9745886 -1.9731490 -1.9731490 -0.3649705 -0.3649705 -0.1255102 -0.1255102 0.1906637 0.1906637 0.3594728 0.3594728 0.4478382 0.4478382 0.5254378 0.5254378 0.5464250 0.5464250 0.5968958 0.5968958 0.6129239 0.6129239 0.8018157 0.8018157 0.8404760 0.8404760 0.8727773 0.8727773 1.0869262 1.0869262 1.2988263 1.2988263 1.3281584 1.3281584 1.4873090 1.4873090 1.5350829 1.5350829 1.5910473 1.5910473 1.6055247 1.6055247 1.7619695 1.7619695 1.8333884 1.8333884 1.8829612 1.8829612 1.9137216 1.9137216 1.9970891 1.9970891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04295 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252514 -5.7252514 -3.2447292 -3.2447292 -3.2397065 -3.2397065 -3.2142236 -3.2142236 -1.9875574 -1.9875574 -1.9837452 -1.9837452 -1.9833982 -1.9833982 -1.9814796 -1.9814796 -1.9778907 -1.9778907 -1.9776320 -1.9776320 -1.9771366 -1.9771366 -1.9766325 -1.9766325 -1.9745887 -1.9745887 -1.9731491 -1.9731491 -0.3650274 -0.3650274 -0.1255545 -0.1255545 0.1906095 0.1906095 0.3594262 0.3594262 0.4478450 0.4478450 0.5254443 0.5254443 0.5464393 0.5464393 0.5970258 0.5970258 0.6128482 0.6128482 0.8018565 0.8018565 0.8404794 0.8404794 0.8731086 0.8731086 1.0874348 1.0874348 1.2987378 1.2987378 1.3276344 1.3276344 1.4872888 1.4872888 1.5350466 1.5350466 1.5916987 1.5916987 1.6054132 1.6054132 1.7617674 1.7617674 1.8332987 1.8332987 1.8829958 1.8829958 1.9139328 1.9139328 1.9971721 1.9971721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04240 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252515 -5.7252515 -3.2447273 -3.2447273 -3.2397068 -3.2397068 -3.2142238 -3.2142238 -1.9875588 -1.9875588 -1.9837446 -1.9837446 -1.9834000 -1.9834000 -1.9814792 -1.9814792 -1.9778902 -1.9778902 -1.9776314 -1.9776314 -1.9771368 -1.9771368 -1.9766329 -1.9766329 -1.9745888 -1.9745888 -1.9731492 -1.9731492 -0.3650835 -0.3650835 -0.1255983 -0.1255983 0.1905560 0.1905560 0.3593802 0.3593802 0.4478518 0.4478518 0.5254506 0.5254506 0.5464534 0.5464534 0.5971553 0.5971553 0.6127723 0.6127723 0.8018963 0.8018963 0.8404819 0.8404819 0.8734388 0.8734388 1.0879384 1.0879384 1.2986468 1.2986468 1.3271190 1.3271190 1.4872672 1.4872672 1.5350019 1.5350019 1.5923522 1.5923522 1.6053111 1.6053111 1.7615483 1.7615483 1.8332236 1.8332236 1.8830295 1.8830295 1.9141359 1.9141359 1.9972633 1.9972633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 878.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04185 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252517 -5.7252517 -3.2447253 -3.2447253 -3.2397070 -3.2397070 -3.2142239 -3.2142239 -1.9875601 -1.9875601 -1.9837441 -1.9837441 -1.9834018 -1.9834018 -1.9814788 -1.9814788 -1.9778898 -1.9778898 -1.9776308 -1.9776308 -1.9771370 -1.9771370 -1.9766333 -1.9766333 -1.9745889 -1.9745889 -1.9731493 -1.9731493 -0.3651390 -0.3651390 -0.1256415 -0.1256415 0.1905032 0.1905032 0.3593348 0.3593348 0.4478584 0.4478584 0.5254568 0.5254568 0.5464672 0.5464672 0.5972845 0.5972845 0.6126960 0.6126960 0.8019348 0.8019348 0.8404834 0.8404834 0.8737676 0.8737676 1.0884370 1.0884370 1.2985531 1.2985531 1.3266122 1.3266122 1.4872443 1.4872443 1.5349492 1.5349492 1.5930069 1.5930069 1.6052192 1.6052192 1.7613121 1.7613121 1.8331633 1.8331633 1.8830622 1.8830622 1.9143309 1.9143309 1.9973625 1.9973625 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04130 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252518 -5.7252518 -3.2447232 -3.2447232 -3.2397070 -3.2397070 -3.2142235 -3.2142235 -1.9875568 -1.9875568 -1.9837394 -1.9837394 -1.9833988 -1.9833988 -1.9814753 -1.9814753 -1.9778855 -1.9778855 -1.9776108 -1.9776108 -1.9771211 -1.9771211 -1.9766301 -1.9766301 -1.9745759 -1.9745759 -1.9731457 -1.9731457 -0.3651937 -0.3651937 -0.1256841 -0.1256841 0.1904511 0.1904511 0.3592908 0.3592908 0.4478655 0.4478655 0.5254636 0.5254636 0.5464824 0.5464824 0.5974133 0.5974133 0.6126250 0.6126250 0.8019749 0.8019749 0.8404854 0.8404854 0.8740962 0.8740962 1.0889308 1.0889308 1.2984572 1.2984572 1.3261143 1.3261143 1.4872202 1.4872202 1.5348902 1.5348902 1.5936613 1.5936613 1.6051396 1.6051396 1.7610602 1.7610602 1.8331191 1.8331191 1.8830969 1.8830969 1.9145177 1.9145177 1.9974747 1.9974747 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04075 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252519 -5.7252519 -3.2447213 -3.2447213 -3.2397072 -3.2397072 -3.2142237 -3.2142237 -1.9875582 -1.9875582 -1.9837389 -1.9837389 -1.9834005 -1.9834005 -1.9814749 -1.9814749 -1.9778851 -1.9778851 -1.9776102 -1.9776102 -1.9771213 -1.9771213 -1.9766305 -1.9766305 -1.9745761 -1.9745761 -1.9731457 -1.9731457 -0.3652477 -0.3652477 -0.1257262 -0.1257262 0.1903997 0.1903997 0.3592465 0.3592465 0.4478720 0.4478720 0.5254694 0.5254694 0.5464959 0.5464959 0.5975416 0.5975416 0.6125482 0.6125482 0.8020113 0.8020113 0.8404852 0.8404852 0.8744221 0.8744221 1.0894192 1.0894192 1.2983583 1.2983583 1.3256250 1.3256250 1.4871949 1.4871949 1.5348227 1.5348227 1.5943136 1.5943136 1.6050709 1.6050709 1.7607908 1.7607908 1.8330880 1.8330880 1.8831274 1.8831274 1.9146962 1.9146962 1.9975899 1.9975899 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04020 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252521 -5.7252521 -3.2447195 -3.2447195 -3.2397074 -3.2397074 -3.2142238 -3.2142238 -1.9875595 -1.9875595 -1.9837384 -1.9837384 -1.9834022 -1.9834022 -1.9814745 -1.9814745 -1.9778846 -1.9778846 -1.9776095 -1.9776095 -1.9771216 -1.9771216 -1.9766309 -1.9766309 -1.9745762 -1.9745762 -1.9731458 -1.9731458 -0.3653009 -0.3653009 -0.1257677 -0.1257677 0.1903489 0.1903489 0.3592028 0.3592028 0.4478784 0.4478784 0.5254752 0.5254752 0.5465092 0.5465092 0.5976694 0.5976694 0.6124711 0.6124711 0.8020466 0.8020466 0.8404844 0.8404844 0.8747462 0.8747462 1.0899024 1.0899024 1.2982567 1.2982567 1.3251446 1.3251446 1.4871685 1.4871685 1.5347483 1.5347483 1.5949619 1.5949619 1.6050158 1.6050158 1.7605050 1.7605050 1.8330713 1.8330713 1.8831568 1.8831568 1.9148664 1.9148664 1.9977129 1.9977129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03965 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252522 -5.7252522 -3.2447177 -3.2447177 -3.2397076 -3.2397076 -3.2142240 -3.2142240 -1.9875608 -1.9875608 -1.9837378 -1.9837378 -1.9834039 -1.9834039 -1.9814742 -1.9814742 -1.9778842 -1.9778842 -1.9776089 -1.9776089 -1.9771218 -1.9771218 -1.9766313 -1.9766313 -1.9745763 -1.9745763 -1.9731459 -1.9731459 -0.3653535 -0.3653535 -0.1258086 -0.1258086 0.1902988 0.1902988 0.3591597 0.3591597 0.4478847 0.4478847 0.5254807 0.5254807 0.5465223 0.5465223 0.5977969 0.5977969 0.6123937 0.6123937 0.8020809 0.8020809 0.8404828 0.8404828 0.8750686 0.8750686 1.0903804 1.0903804 1.2981524 1.2981524 1.3246732 1.3246732 1.4871411 1.4871411 1.5346675 1.5346675 1.5956038 1.5956038 1.6049764 1.6049764 1.7602032 1.7602032 1.8330690 1.8330690 1.8831849 1.8831849 1.9150282 1.9150282 1.9978437 1.9978437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03910 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252524 -5.7252524 -3.2447159 -3.2447159 -3.2397078 -3.2397078 -3.2142242 -3.2142242 -1.9875621 -1.9875621 -1.9837373 -1.9837373 -1.9834056 -1.9834056 -1.9814738 -1.9814738 -1.9778838 -1.9778838 -1.9776083 -1.9776083 -1.9771221 -1.9771221 -1.9766316 -1.9766316 -1.9745764 -1.9745764 -1.9731460 -1.9731460 -0.3654053 -0.3654053 -0.1258490 -0.1258490 0.1902494 0.1902494 0.3591172 0.3591172 0.4478909 0.4478909 0.5254862 0.5254862 0.5465352 0.5465352 0.5979239 0.5979239 0.6123160 0.6123160 0.8021143 0.8021143 0.8404805 0.8404805 0.8753891 0.8753891 1.0908532 1.0908532 1.2980454 1.2980454 1.3242108 1.3242108 1.4871128 1.4871128 1.5345805 1.5345805 1.5962364 1.5962364 1.6049550 1.6049550 1.7598858 1.7598858 1.8330808 1.8330808 1.8832118 1.8832118 1.9151817 1.9151817 1.9979822 1.9979822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03855 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252525 -5.7252525 -3.2447141 -3.2447141 -3.2397080 -3.2397080 -3.2142243 -3.2142243 -1.9875634 -1.9875634 -1.9837368 -1.9837368 -1.9834072 -1.9834072 -1.9814734 -1.9814734 -1.9778834 -1.9778834 -1.9776077 -1.9776077 -1.9771223 -1.9771223 -1.9766320 -1.9766320 -1.9745765 -1.9745765 -1.9731460 -1.9731460 -0.3654564 -0.3654564 -0.1258889 -0.1258889 0.1902007 0.1902007 0.3590753 0.3590753 0.4478970 0.4478970 0.5254915 0.5254915 0.5465479 0.5465479 0.5980505 0.5980505 0.6122381 0.6122381 0.8021466 0.8021466 0.8404776 0.8404776 0.8757075 0.8757075 1.0913206 1.0913206 1.2979357 1.2979357 1.3237575 1.3237575 1.4870835 1.4870835 1.5344878 1.5344878 1.5968558 1.5968558 1.6049550 1.6049550 1.7595531 1.7595531 1.8331066 1.8331066 1.8832374 1.8832374 1.9153269 1.9153269 1.9981284 1.9981284 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03800 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252526 -5.7252526 -3.2447123 -3.2447123 -3.2397082 -3.2397082 -3.2142245 -3.2142245 -1.9875646 -1.9875646 -1.9837363 -1.9837363 -1.9834088 -1.9834088 -1.9814730 -1.9814730 -1.9778831 -1.9778831 -1.9776071 -1.9776071 -1.9771226 -1.9771226 -1.9766324 -1.9766324 -1.9745767 -1.9745767 -1.9731461 -1.9731461 -0.3655068 -0.3655068 -0.1259281 -0.1259281 0.1901527 0.1901527 0.3590339 0.3590339 0.4479031 0.4479031 0.5254966 0.5254966 0.5465604 0.5465604 0.5981767 0.5981767 0.6121598 0.6121598 0.8021781 0.8021781 0.8404741 0.8404741 0.8760237 0.8760237 1.0917827 1.0917827 1.2978233 1.2978233 1.3233134 1.3233134 1.4870533 1.4870533 1.5343896 1.5343896 1.5974576 1.5974576 1.6049805 1.6049805 1.7592054 1.7592054 1.8331461 1.8331461 1.8832615 1.8832615 1.9154637 1.9154637 1.9982819 1.9982819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03744 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252528 -5.7252528 -3.2447106 -3.2447106 -3.2397084 -3.2397084 -3.2142246 -3.2142246 -1.9875659 -1.9875659 -1.9837358 -1.9837358 -1.9834104 -1.9834104 -1.9814727 -1.9814727 -1.9778827 -1.9778827 -1.9776065 -1.9776065 -1.9771228 -1.9771228 -1.9766328 -1.9766328 -1.9745768 -1.9745768 -1.9731462 -1.9731462 -0.3655565 -0.3655565 -0.1259669 -0.1259669 0.1901054 0.1901054 0.3589931 0.3589931 0.4479090 0.4479090 0.5255016 0.5255016 0.5465727 0.5465727 0.5983025 0.5983025 0.6120813 0.6120813 0.8022086 0.8022086 0.8404700 0.8404700 0.8763377 0.8763377 1.0922394 1.0922394 1.2977082 1.2977082 1.3228785 1.3228785 1.4870223 1.4870223 1.5342864 1.5342864 1.5980361 1.5980361 1.6050365 1.6050365 1.7588432 1.7588432 1.8331990 1.8331990 1.8832843 1.8832843 1.9155923 1.9155923 1.9984429 1.9984429 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03689 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252529 -5.7252529 -3.2447089 -3.2447089 -3.2397086 -3.2397086 -3.2142248 -3.2142248 -1.9875671 -1.9875671 -1.9837353 -1.9837353 -1.9834120 -1.9834120 -1.9814723 -1.9814723 -1.9778823 -1.9778823 -1.9776059 -1.9776059 -1.9771230 -1.9771230 -1.9766331 -1.9766331 -1.9745769 -1.9745769 -1.9731463 -1.9731463 -0.3656054 -0.3656054 -0.1260050 -0.1260050 0.1900588 0.1900588 0.3589530 0.3589530 0.4479148 0.4479148 0.5255065 0.5255065 0.5465849 0.5465849 0.5984278 0.5984278 0.6120025 0.6120025 0.8022382 0.8022382 0.8404654 0.8404654 0.8766494 0.8766494 1.0926906 1.0926906 1.2975904 1.2975904 1.3224528 1.3224528 1.4869906 1.4869906 1.5341785 1.5341785 1.5985846 1.5985846 1.6051293 1.6051293 1.7584669 1.7584669 1.8332650 1.8332650 1.8833055 1.8833055 1.9157126 1.9157126 1.9986110 1.9986110 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03634 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252530 -5.7252530 -3.2447072 -3.2447072 -3.2397088 -3.2397088 -3.2142249 -3.2142249 -1.9875683 -1.9875683 -1.9837348 -1.9837348 -1.9834136 -1.9834136 -1.9814720 -1.9814720 -1.9778819 -1.9778819 -1.9776054 -1.9776054 -1.9771233 -1.9771233 -1.9766335 -1.9766335 -1.9745770 -1.9745770 -1.9731463 -1.9731463 -0.3656536 -0.3656536 -0.1260426 -0.1260426 0.1900128 0.1900128 0.3589134 0.3589134 0.4479206 0.4479206 0.5255113 0.5255113 0.5465968 0.5465968 0.5985527 0.5985527 0.6119234 0.6119234 0.8022670 0.8022670 0.8404603 0.8404603 0.8769586 0.8769586 1.0931364 1.0931364 1.2974699 1.2974699 1.3220364 1.3220364 1.4869582 1.4869582 1.5340662 1.5340662 1.5990957 1.5990957 1.6052659 1.6052659 1.7580770 1.7580770 1.8333439 1.8333439 1.8833253 1.8833253 1.9158247 1.9158247 1.9987863 1.9987863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03579 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252532 -5.7252532 -3.2447056 -3.2447056 -3.2397090 -3.2397090 -3.2142251 -3.2142251 -1.9875695 -1.9875695 -1.9837343 -1.9837343 -1.9834151 -1.9834151 -1.9814716 -1.9814716 -1.9778815 -1.9778815 -1.9776048 -1.9776048 -1.9771235 -1.9771235 -1.9766338 -1.9766338 -1.9745771 -1.9745771 -1.9731464 -1.9731464 -0.3657011 -0.3657011 -0.1260796 -0.1260796 0.1899675 0.1899675 0.3588744 0.3588744 0.4479263 0.4479263 0.5255159 0.5255159 0.5466086 0.5466086 0.5986773 0.5986773 0.6118440 0.6118440 0.8022949 0.8022949 0.8404548 0.8404548 0.8772652 0.8772652 1.0935766 1.0935766 1.2973468 1.2973468 1.3216294 1.3216294 1.4869251 1.4869251 1.5339498 1.5339498 1.5995615 1.5995615 1.6054536 1.6054536 1.7576738 1.7576738 1.8334353 1.8334353 1.8833435 1.8833435 1.9159287 1.9159287 1.9989684 1.9989684 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03524 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252533 -5.7252533 -3.2447040 -3.2447040 -3.2397091 -3.2397091 -3.2142252 -3.2142252 -1.9875706 -1.9875706 -1.9837339 -1.9837339 -1.9834166 -1.9834166 -1.9814713 -1.9814713 -1.9778812 -1.9778812 -1.9776043 -1.9776043 -1.9771237 -1.9771237 -1.9766342 -1.9766342 -1.9745772 -1.9745772 -1.9731465 -1.9731465 -0.3657479 -0.3657479 -0.1261161 -0.1261161 0.1899230 0.1899230 0.3588359 0.3588359 0.4479319 0.4479319 0.5255205 0.5255205 0.5466201 0.5466201 0.5988013 0.5988013 0.6117643 0.6117643 0.8023220 0.8023220 0.8404488 0.8404488 0.8775692 0.8775692 1.0940113 1.0940113 1.2972210 1.2972210 1.3212317 1.3212317 1.4868913 1.4868913 1.5338298 1.5338298 1.5999749 1.5999749 1.6056992 1.6056992 1.7572580 1.7572580 1.8335388 1.8335388 1.8833601 1.8833601 1.9160246 1.9160246 1.9991572 1.9991572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03469 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252534 -5.7252534 -3.2447024 -3.2447024 -3.2397093 -3.2397093 -3.2142254 -3.2142254 -1.9875718 -1.9875718 -1.9837334 -1.9837334 -1.9834181 -1.9834181 -1.9814709 -1.9814709 -1.9778808 -1.9778808 -1.9776037 -1.9776037 -1.9771239 -1.9771239 -1.9766345 -1.9766345 -1.9745773 -1.9745773 -1.9731465 -1.9731465 -0.3657939 -0.3657939 -0.1261520 -0.1261520 0.1898791 0.1898791 0.3587981 0.3587981 0.4479374 0.4479374 0.5255249 0.5255249 0.5466315 0.5466315 0.5989250 0.5989250 0.6116844 0.6116844 0.8023483 0.8023483 0.8404425 0.8404425 0.8778703 0.8778703 1.0944403 1.0944403 1.2970927 1.2970927 1.3208434 1.3208434 1.4868571 1.4868571 1.5337063 1.5337063 1.6003312 1.6003312 1.6060068 1.6060068 1.7568300 1.7568300 1.8336541 1.8336541 1.8833751 1.8833751 1.9161126 1.9161126 1.9993526 1.9993526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03414 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252535 -5.7252535 -3.2447008 -3.2447008 -3.2397095 -3.2397095 -3.2142255 -3.2142255 -1.9875729 -1.9875729 -1.9837329 -1.9837329 -1.9834196 -1.9834196 -1.9814706 -1.9814706 -1.9778805 -1.9778805 -1.9776032 -1.9776032 -1.9771242 -1.9771242 -1.9766349 -1.9766349 -1.9745774 -1.9745774 -1.9731466 -1.9731466 -0.3658392 -0.3658392 -0.1261873 -0.1261873 0.1898359 0.1898359 0.3587608 0.3587608 0.4479428 0.4479428 0.5255291 0.5255291 0.5466427 0.5466427 0.5990483 0.5990483 0.6116042 0.6116042 0.8023738 0.8023738 0.8404358 0.8404358 0.8781687 0.8781687 1.0948636 1.0948636 1.2969618 1.2969618 1.3204644 1.3204644 1.4868223 1.4868223 1.5335796 1.5335796 1.6006290 1.6006290 1.6063774 1.6063774 1.7563903 1.7563903 1.8337808 1.8337808 1.8833885 1.8833885 1.9161929 1.9161929 1.9995543 1.9995543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03359 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252537 -5.7252537 -3.2446992 -3.2446992 -3.2397097 -3.2397097 -3.2142257 -3.2142257 -1.9875740 -1.9875740 -1.9837325 -1.9837325 -1.9834210 -1.9834210 -1.9814703 -1.9814703 -1.9778801 -1.9778801 -1.9776026 -1.9776026 -1.9771244 -1.9771244 -1.9766352 -1.9766352 -1.9745775 -1.9745775 -1.9731467 -1.9731467 -0.3658838 -0.3658838 -0.1262221 -0.1262221 0.1897933 0.1897933 0.3587242 0.3587242 0.4479481 0.4479481 0.5255333 0.5255333 0.5466537 0.5466537 0.5991711 0.5991711 0.6115236 0.6115236 0.8023985 0.8023985 0.8404287 0.8404287 0.8784640 0.8784640 1.0952813 1.0952813 1.2968285 1.2968285 1.3200948 1.3200948 1.4867870 1.4867870 1.5334502 1.5334502 1.6008708 1.6008708 1.6068081 1.6068081 1.7559395 1.7559395 1.8339184 1.8339184 1.8834002 1.8834002 1.9162654 1.9162654 1.9997622 1.9997622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03304 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252538 -5.7252538 -3.2446977 -3.2446977 -3.2397098 -3.2397098 -3.2142258 -3.2142258 -1.9875751 -1.9875751 -1.9837320 -1.9837320 -1.9834224 -1.9834224 -1.9814700 -1.9814700 -1.9778798 -1.9778798 -1.9776021 -1.9776021 -1.9771246 -1.9771246 -1.9766355 -1.9766355 -1.9745776 -1.9745776 -1.9731467 -1.9731467 -0.3659277 -0.3659277 -0.1262563 -0.1262563 0.1897515 0.1897515 0.3586881 0.3586881 0.4479533 0.4479533 0.5255373 0.5255373 0.5466645 0.5466645 0.5992935 0.5992935 0.6114428 0.6114428 0.8024226 0.8024226 0.8404214 0.8404214 0.8787564 0.8787564 1.0956932 1.0956932 1.2966928 1.2966928 1.3197345 1.3197345 1.4867514 1.4867514 1.5333182 1.5333182 1.6010620 1.6010620 1.6072929 1.6072929 1.7554781 1.7554781 1.8340665 1.8340665 1.8834102 1.8834102 1.9163303 1.9163303 1.9999760 1.9999760 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03249 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252539 -5.7252539 -3.2446962 -3.2446962 -3.2397100 -3.2397100 -3.2142259 -3.2142259 -1.9875762 -1.9875762 -1.9837316 -1.9837316 -1.9834238 -1.9834238 -1.9814696 -1.9814696 -1.9778795 -1.9778795 -1.9776016 -1.9776016 -1.9771248 -1.9771248 -1.9766359 -1.9766359 -1.9745777 -1.9745777 -1.9731468 -1.9731468 -0.3659708 -0.3659708 -0.1262900 -0.1262900 0.1897104 0.1897104 0.3586526 0.3586526 0.4479585 0.4479585 0.5255413 0.5255413 0.5466751 0.5466751 0.5994156 0.5994156 0.6113617 0.6113617 0.8024459 0.8024459 0.8404138 0.8404138 0.8790456 0.8790456 1.0960992 1.0960992 1.2965547 1.2965547 1.3193836 1.3193836 1.4867153 1.4867153 1.5331840 1.5331840 1.6012099 1.6012099 1.6078241 1.6078241 1.7550066 1.7550066 1.8342247 1.8342247 1.8834184 1.8834184 1.9163879 1.9163879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03194 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252540 -5.7252540 -3.2446947 -3.2446947 -3.2397101 -3.2397101 -3.2142261 -3.2142261 -1.9875773 -1.9875773 -1.9837312 -1.9837312 -1.9834252 -1.9834252 -1.9814693 -1.9814693 -1.9778791 -1.9778791 -1.9776011 -1.9776011 -1.9771250 -1.9771250 -1.9766362 -1.9766362 -1.9745778 -1.9745778 -1.9731469 -1.9731469 -0.3660133 -0.3660133 -0.1263231 -0.1263231 0.1896699 0.1896699 0.3586177 0.3586177 0.4479636 0.4479636 0.5255451 0.5255451 0.5466856 0.5466856 0.5995372 0.5995372 0.6112804 0.6112804 0.8024685 0.8024685 0.8404059 0.8404059 0.8793315 0.8793315 1.0964995 1.0964995 1.2964144 1.2964144 1.3190420 1.3190420 1.4866789 1.4866789 1.5330478 1.5330478 1.6013222 1.6013222 1.6083936 1.6083936 1.7545256 1.7545256 1.8343926 1.8343926 1.8834249 1.8834249 1.9164382 1.9164382 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03139 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252541 -5.7252541 -3.2446933 -3.2446933 -3.2397103 -3.2397103 -3.2142262 -3.2142262 -1.9875783 -1.9875783 -1.9837307 -1.9837307 -1.9834265 -1.9834265 -1.9814690 -1.9814690 -1.9778788 -1.9778788 -1.9776006 -1.9776006 -1.9771252 -1.9771252 -1.9766365 -1.9766365 -1.9745779 -1.9745779 -1.9731469 -1.9731469 -0.3660550 -0.3660550 -0.1263556 -0.1263556 0.1896301 0.1896301 0.3585834 0.3585834 0.4479685 0.4479685 0.5255488 0.5255488 0.5466958 0.5466958 0.5996583 0.5996583 0.6111987 0.6111987 0.8024904 0.8024904 0.8403978 0.8403978 0.8796142 0.8796142 1.0968938 1.0968938 1.2962719 1.2962719 1.3187096 1.3187096 1.4866422 1.4866422 1.5329099 1.5329099 1.6014058 1.6014058 1.6089941 1.6089941 1.7540357 1.7540357 1.8345697 1.8345697 1.8834297 1.8834297 1.9164813 1.9164813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03084 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252542 -5.7252542 -3.2446918 -3.2446918 -3.2397105 -3.2397105 -3.2142263 -3.2142263 -1.9875793 -1.9875793 -1.9837303 -1.9837303 -1.9834279 -1.9834279 -1.9814687 -1.9814687 -1.9778785 -1.9778785 -1.9776001 -1.9776001 -1.9771254 -1.9771254 -1.9766368 -1.9766368 -1.9745780 -1.9745780 -1.9731470 -1.9731470 -0.3660959 -0.3660959 -0.1263876 -0.1263876 0.1895911 0.1895911 0.3585496 0.3585496 0.4479734 0.4479734 0.5255524 0.5255524 0.5467059 0.5467059 0.5997791 0.5997791 0.6111168 0.6111168 0.8025116 0.8025116 0.8403895 0.8403895 0.8798934 0.8798934 1.0972823 1.0972823 1.2961274 1.2961274 1.3183864 1.3183864 1.4866053 1.4866053 1.5327705 1.5327705 1.6014668 1.6014668 1.6096189 1.6096189 1.7535375 1.7535375 1.8347556 1.8347556 1.8834326 1.8834326 1.9165176 1.9165176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03029 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252543 -5.7252543 -3.2446904 -3.2446904 -3.2397106 -3.2397106 -3.2142265 -3.2142265 -1.9875803 -1.9875803 -1.9837299 -1.9837299 -1.9834292 -1.9834292 -1.9814684 -1.9814684 -1.9778782 -1.9778782 -1.9775996 -1.9775996 -1.9771256 -1.9771256 -1.9766371 -1.9766371 -1.9745781 -1.9745781 -1.9731470 -1.9731470 -0.3661362 -0.3661362 -0.1264190 -0.1264190 0.1895527 0.1895527 0.3585165 0.3585165 0.4479782 0.4479782 0.5255560 0.5255560 0.5467158 0.5467158 0.5998995 0.5998995 0.6110346 0.6110346 0.8025322 0.8025322 0.8403810 0.8403810 0.8801692 0.8801692 1.0976647 1.0976647 1.2959810 1.2959810 1.3180724 1.3180724 1.4865681 1.4865681 1.5326300 1.5326300 1.6015100 1.6015100 1.6102629 1.6102629 1.7530315 1.7530315 1.8349498 1.8349498 1.8834338 1.8834338 1.9165471 1.9165471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02974 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252544 -5.7252544 -3.2446891 -3.2446891 -3.2397108 -3.2397108 -3.2142266 -3.2142266 -1.9875813 -1.9875813 -1.9837295 -1.9837295 -1.9834305 -1.9834305 -1.9814681 -1.9814681 -1.9778779 -1.9778779 -1.9775991 -1.9775991 -1.9771257 -1.9771257 -1.9766374 -1.9766374 -1.9745782 -1.9745782 -1.9731471 -1.9731471 -0.3661757 -0.3661757 -0.1264498 -0.1264498 0.1895150 0.1895150 0.3584840 0.3584840 0.4479829 0.4479829 0.5255594 0.5255594 0.5467254 0.5467254 0.6000194 0.6000194 0.6109520 0.6109520 0.8025522 0.8025522 0.8403724 0.8403724 0.8804414 0.8804414 1.0980411 1.0980411 1.2958328 1.2958328 1.3177674 1.3177674 1.4865308 1.4865308 1.5324884 1.5324884 1.6015394 1.6015394 1.6109215 1.6109215 1.7525184 1.7525184 1.8351518 1.8351518 1.8834332 1.8834332 1.9165701 1.9165701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02919 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252546 -5.7252546 -3.2446877 -3.2446877 -3.2397109 -3.2397109 -3.2142267 -3.2142267 -1.9875823 -1.9875823 -1.9837291 -1.9837291 -1.9834317 -1.9834317 -1.9814679 -1.9814679 -1.9778776 -1.9778776 -1.9775987 -1.9775987 -1.9771259 -1.9771259 -1.9766377 -1.9766377 -1.9745783 -1.9745783 -1.9731472 -1.9731472 -0.3662145 -0.3662145 -0.1264801 -0.1264801 0.1894779 0.1894779 0.3584520 0.3584520 0.4479875 0.4479875 0.5255627 0.5255627 0.5467349 0.5467349 0.6001389 0.6001389 0.6108692 0.6108692 0.8025716 0.8025716 0.8403636 0.8403636 0.8807100 0.8807100 1.0984115 1.0984115 1.2956829 1.2956829 1.3174714 1.3174714 1.4864934 1.4864934 1.5323461 1.5323461 1.6015581 1.6015581 1.6115914 1.6115914 1.7519987 1.7519987 1.8353612 1.8353612 1.8834307 1.8834307 1.9165868 1.9165868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02863 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252547 -5.7252547 -3.2446864 -3.2446864 -3.2397111 -3.2397111 -3.2142268 -3.2142268 -1.9875833 -1.9875833 -1.9837287 -1.9837287 -1.9834330 -1.9834330 -1.9814676 -1.9814676 -1.9778773 -1.9778773 -1.9775982 -1.9775982 -1.9771261 -1.9771261 -1.9766379 -1.9766379 -1.9745784 -1.9745784 -1.9731472 -1.9731472 -0.3662526 -0.3662526 -0.1265098 -0.1265098 0.1894416 0.1894416 0.3584206 0.3584206 0.4479921 0.4479921 0.5255659 0.5255659 0.5467443 0.5467443 0.6002580 0.6002580 0.6107862 0.6107862 0.8025903 0.8025903 0.8403548 0.8403548 0.8809749 0.8809749 1.0987758 1.0987758 1.2955315 1.2955315 1.3171843 1.3171843 1.4864559 1.4864559 1.5322033 1.5322033 1.6015683 1.6015683 1.6122696 1.6122696 1.7514730 1.7514730 1.8355775 1.8355775 1.8834265 1.8834265 1.9165973 1.9165973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02808 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252548 -5.7252548 -3.2446851 -3.2446851 -3.2397112 -3.2397112 -3.2142269 -3.2142269 -1.9875842 -1.9875842 -1.9837283 -1.9837283 -1.9834342 -1.9834342 -1.9814673 -1.9814673 -1.9778770 -1.9778770 -1.9775978 -1.9775978 -1.9771263 -1.9771263 -1.9766382 -1.9766382 -1.9745785 -1.9745785 -1.9731473 -1.9731473 -0.3662900 -0.3662900 -0.1265389 -0.1265389 0.1894060 0.1894060 0.3583899 0.3583899 0.4479965 0.4479965 0.5255691 0.5255691 0.5467534 0.5467534 0.6003767 0.6003767 0.6107028 0.6107028 0.8026085 0.8026085 0.8403458 0.8403458 0.8812360 0.8812360 1.0991339 1.0991339 1.2953787 1.2953787 1.3169060 1.3169060 1.4864183 1.4864183 1.5320601 1.5320601 1.6015721 1.6015721 1.6129540 1.6129540 1.7509419 1.7509419 1.8358002 1.8358002 1.8834205 1.8834205 1.9166019 1.9166019 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02753 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252549 -5.7252549 -3.2446838 -3.2446838 -3.2397113 -3.2397113 -3.2142271 -3.2142271 -1.9875851 -1.9875851 -1.9837280 -1.9837280 -1.9834354 -1.9834354 -1.9814670 -1.9814670 -1.9778767 -1.9778767 -1.9775973 -1.9775973 -1.9771265 -1.9771265 -1.9766385 -1.9766385 -1.9745785 -1.9745785 -1.9731473 -1.9731473 -0.3663266 -0.3663266 -0.1265675 -0.1265675 0.1893710 0.1893710 0.3583597 0.3583597 0.4480009 0.4480009 0.5255721 0.5255721 0.5467623 0.5467623 0.6004950 0.6004950 0.6106192 0.6106192 0.8026261 0.8026261 0.8403367 0.8403367 0.8814932 0.8814932 1.0994858 1.0994858 1.2952247 1.2952247 1.3166364 1.3166364 1.4863807 1.4863807 1.5319169 1.5319169 1.6015707 1.6015707 1.6136425 1.6136425 1.7504060 1.7504060 1.8360290 1.8360290 1.8834126 1.8834126 1.9166008 1.9166008 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02698 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252550 -5.7252550 -3.2446826 -3.2446826 -3.2397115 -3.2397115 -3.2142272 -3.2142272 -1.9875860 -1.9875860 -1.9837276 -1.9837276 -1.9834365 -1.9834365 -1.9814668 -1.9814668 -1.9778764 -1.9778764 -1.9775969 -1.9775969 -1.9771266 -1.9771266 -1.9766388 -1.9766388 -1.9745786 -1.9745786 -1.9731474 -1.9731474 -0.3663625 -0.3663625 -0.1265955 -0.1265955 0.1893368 0.1893368 0.3583301 0.3583301 0.4480051 0.4480051 0.5255750 0.5255750 0.5467711 0.5467711 0.6006129 0.6006129 0.6105352 0.6105352 0.8026432 0.8026432 0.8403276 0.8403276 0.8817465 0.8817465 1.0998315 1.0998315 1.2950696 1.2950696 1.3163753 1.3163753 1.4863431 1.4863431 1.5317738 1.5317738 1.6015654 1.6015654 1.6143336 1.6143336 1.7498660 1.7498660 1.8362632 1.8362632 1.8834030 1.8834030 1.9165943 1.9165943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02643 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252551 -5.7252551 -3.2446813 -3.2446813 -3.2397116 -3.2397116 -3.2142273 -3.2142273 -1.9875869 -1.9875869 -1.9837272 -1.9837272 -1.9834377 -1.9834377 -1.9814665 -1.9814665 -1.9778761 -1.9778761 -1.9775965 -1.9775965 -1.9771268 -1.9771268 -1.9766390 -1.9766390 -1.9745787 -1.9745787 -1.9731474 -1.9731474 -0.3663977 -0.3663977 -0.1266230 -0.1266230 0.1893032 0.1893032 0.3583011 0.3583011 0.4480093 0.4480093 0.5255779 0.5255779 0.5467797 0.5467797 0.6007304 0.6007304 0.6104510 0.6104510 0.8026597 0.8026597 0.8403184 0.8403184 0.8819958 0.8819958 1.1001710 1.1001710 1.2949136 1.2949136 1.3161227 1.3161227 1.4863057 1.4863057 1.5316310 1.5316310 1.6015571 1.6015571 1.6150259 1.6150259 1.7493224 1.7493224 1.8365025 1.8365025 1.8833915 1.8833915 1.9165825 1.9165825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02588 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252551 -5.7252551 -3.2446801 -3.2446801 -3.2397117 -3.2397117 -3.2142274 -3.2142274 -1.9875878 -1.9875878 -1.9837269 -1.9837269 -1.9834388 -1.9834388 -1.9814663 -1.9814663 -1.9778759 -1.9778759 -1.9775960 -1.9775960 -1.9771269 -1.9771269 -1.9766393 -1.9766393 -1.9745788 -1.9745788 -1.9731475 -1.9731475 -0.3664321 -0.3664321 -0.1266499 -0.1266499 0.1892703 0.1892703 0.3582727 0.3582727 0.4480134 0.4480134 0.5255807 0.5255807 0.5467881 0.5467881 0.6008474 0.6008474 0.6103666 0.6103666 0.8026756 0.8026756 0.8403092 0.8403092 0.8822410 0.8822410 1.1005041 1.1005041 1.2947570 1.2947570 1.3158785 1.3158785 1.4862683 1.4862683 1.5314887 1.5314887 1.6015464 1.6015464 1.6157183 1.6157183 1.7487758 1.7487758 1.8367463 1.8367463 1.8833783 1.8833783 1.9165657 1.9165657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02533 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252552 -5.7252552 -3.2446790 -3.2446790 -3.2397119 -3.2397119 -3.2142275 -3.2142275 -1.9875886 -1.9875886 -1.9837265 -1.9837265 -1.9834399 -1.9834399 -1.9814660 -1.9814660 -1.9778756 -1.9778756 -1.9775956 -1.9775956 -1.9771271 -1.9771271 -1.9766395 -1.9766395 -1.9745789 -1.9745789 -1.9731475 -1.9731475 -0.3664659 -0.3664659 -0.1266762 -0.1266762 0.1892382 0.1892382 0.3582449 0.3582449 0.4480174 0.4480174 0.5255834 0.5255834 0.5467963 0.5467963 0.6009640 0.6009640 0.6102818 0.6102818 0.8026911 0.8026911 0.8403000 0.8403000 0.8824821 0.8824821 1.1008309 1.1008309 1.2945998 1.2945998 1.3156424 1.3156424 1.4862310 1.4862310 1.5313471 1.5313471 1.6015340 1.6015340 1.6164098 1.6164098 1.7482268 1.7482268 1.8369942 1.8369942 1.8833634 1.8833634 1.9165441 1.9165441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02478 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252553 -5.7252553 -3.2446778 -3.2446778 -3.2397120 -3.2397120 -3.2142276 -3.2142276 -1.9875894 -1.9875894 -1.9837262 -1.9837262 -1.9834409 -1.9834409 -1.9814658 -1.9814658 -1.9778753 -1.9778753 -1.9775952 -1.9775952 -1.9771273 -1.9771273 -1.9766398 -1.9766398 -1.9745789 -1.9745789 -1.9731476 -1.9731476 -0.3664989 -0.3664989 -0.1267020 -0.1267020 0.1892067 0.1892067 0.3582177 0.3582177 0.4480214 0.4480214 0.5255860 0.5255860 0.5468043 0.5468043 0.6010803 0.6010803 0.6101968 0.6101968 0.8027061 0.8027061 0.8402908 0.8402908 0.8827189 0.8827189 1.1011514 1.1011514 1.2944422 1.2944422 1.3154143 1.3154143 1.4861940 1.4861940 1.5312063 1.5312063 1.6015202 1.6015202 1.6170994 1.6170994 1.7476762 1.7476762 1.8372458 1.8372458 1.8833467 1.8833467 1.9165181 1.9165181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02423 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252554 -5.7252554 -3.2446767 -3.2446767 -3.2397121 -3.2397121 -3.2142277 -3.2142277 -1.9875902 -1.9875902 -1.9837259 -1.9837259 -1.9834420 -1.9834420 -1.9814655 -1.9814655 -1.9778751 -1.9778751 -1.9775949 -1.9775949 -1.9771274 -1.9771274 -1.9766400 -1.9766400 -1.9745790 -1.9745790 -1.9731476 -1.9731476 -0.3665312 -0.3665312 -0.1267272 -0.1267272 0.1891759 0.1891759 0.3581910 0.3581910 0.4480252 0.4480252 0.5255885 0.5255885 0.5468122 0.5468122 0.6011961 0.6011961 0.6101114 0.6101114 0.8027205 0.8027205 0.8402817 0.8402817 0.8829515 0.8829515 1.1014654 1.1014654 1.2942845 1.2942845 1.3151941 1.3151941 1.4861571 1.4861571 1.5310665 1.5310665 1.6015055 1.6015055 1.6177863 1.6177863 1.7471243 1.7471243 1.8375006 1.8375006 1.8833284 1.8833284 1.9164878 1.9164878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02368 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252555 -5.7252555 -3.2446756 -3.2446756 -3.2397122 -3.2397122 -3.2142278 -3.2142278 -1.9875910 -1.9875910 -1.9837255 -1.9837255 -1.9834430 -1.9834430 -1.9814653 -1.9814653 -1.9778748 -1.9778748 -1.9775945 -1.9775945 -1.9771275 -1.9771275 -1.9766402 -1.9766402 -1.9745791 -1.9745791 -1.9731477 -1.9731477 -0.3665627 -0.3665627 -0.1267518 -0.1267518 0.1891457 0.1891457 0.3581650 0.3581650 0.4480289 0.4480289 0.5255910 0.5255910 0.5468199 0.5468199 0.6013114 0.6013114 0.6100258 0.6100258 0.8027345 0.8027345 0.8402725 0.8402725 0.8831798 0.8831798 1.1017729 1.1017729 1.2941269 1.2941269 1.3149817 1.3149817 1.4861205 1.4861205 1.5309279 1.5309279 1.6014901 1.6014901 1.6184698 1.6184698 1.7465720 1.7465720 1.8377581 1.8377581 1.8833083 1.8833083 1.9164535 1.9164535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02313 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252556 -5.7252556 -3.2446745 -3.2446745 -3.2397124 -3.2397124 -3.2142279 -3.2142279 -1.9875918 -1.9875918 -1.9837252 -1.9837252 -1.9834440 -1.9834440 -1.9814651 -1.9814651 -1.9778746 -1.9778746 -1.9775941 -1.9775941 -1.9771277 -1.9771277 -1.9766405 -1.9766405 -1.9745792 -1.9745792 -1.9731477 -1.9731477 -0.3665935 -0.3665935 -0.1267759 -0.1267759 0.1891163 0.1891163 0.3581396 0.3581396 0.4480326 0.4480326 0.5255933 0.5255933 0.5468273 0.5468273 0.6014264 0.6014264 0.6099400 0.6099400 0.8027480 0.8027480 0.8402634 0.8402634 0.8834036 0.8834036 1.1020739 1.1020739 1.2939695 1.2939695 1.3147769 1.3147769 1.4860842 1.4860842 1.5307906 1.5307906 1.6014743 1.6014743 1.6191491 1.6191491 1.7460197 1.7460197 1.8380179 1.8380179 1.8832867 1.8832867 1.9164154 1.9164154 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02258 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252557 -5.7252557 -3.2446734 -3.2446734 -3.2397125 -3.2397125 -3.2142280 -3.2142280 -1.9875926 -1.9875926 -1.9837249 -1.9837249 -1.9834450 -1.9834450 -1.9814649 -1.9814649 -1.9778744 -1.9778744 -1.9775937 -1.9775937 -1.9771278 -1.9771278 -1.9766407 -1.9766407 -1.9745792 -1.9745792 -1.9731477 -1.9731477 -0.3666236 -0.3666236 -0.1267994 -0.1267994 0.1890876 0.1890876 0.3581147 0.3581147 0.4480362 0.4480362 0.5255956 0.5255956 0.5468346 0.5468346 0.6015410 0.6015410 0.6098538 0.6098538 0.8027611 0.8027611 0.8402544 0.8402544 0.8836230 0.8836230 1.1023684 1.1023684 1.2938125 1.2938125 1.3145795 1.3145795 1.4860482 1.4860482 1.5306548 1.5306548 1.6014582 1.6014582 1.6198236 1.6198236 1.7454681 1.7454681 1.8382794 1.8382794 1.8832634 1.8832634 1.9163738 1.9163738 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02203 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252557 -5.7252557 -3.2446724 -3.2446724 -3.2397126 -3.2397126 -3.2142281 -3.2142281 -1.9875933 -1.9875933 -1.9837246 -1.9837246 -1.9834460 -1.9834460 -1.9814646 -1.9814646 -1.9778741 -1.9778741 -1.9775934 -1.9775934 -1.9771280 -1.9771280 -1.9766409 -1.9766409 -1.9745793 -1.9745793 -1.9731478 -1.9731478 -0.3666530 -0.3666530 -0.1268223 -0.1268223 0.1890595 0.1890595 0.3580905 0.3580905 0.4480397 0.4480397 0.5255978 0.5255978 0.5468418 0.5468418 0.6016551 0.6016551 0.6097674 0.6097674 0.8027737 0.8027737 0.8402454 0.8402454 0.8838379 0.8838379 1.1026564 1.1026564 1.2936562 1.2936562 1.3143894 1.3143894 1.4860126 1.4860126 1.5305207 1.5305207 1.6014421 1.6014421 1.6204927 1.6204927 1.7449179 1.7449179 1.8385424 1.8385424 1.8832386 1.8832386 1.9163290 1.9163290 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02148 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252558 -5.7252558 -3.2446714 -3.2446714 -3.2397127 -3.2397127 -3.2142282 -3.2142282 -1.9875940 -1.9875940 -1.9837243 -1.9837243 -1.9834469 -1.9834469 -1.9814644 -1.9814644 -1.9778739 -1.9778739 -1.9775930 -1.9775930 -1.9771281 -1.9771281 -1.9766411 -1.9766411 -1.9745794 -1.9745794 -1.9731478 -1.9731478 -0.3666817 -0.3666817 -0.1268447 -0.1268447 0.1890322 0.1890322 0.3580668 0.3580668 0.4480431 0.4480431 0.5256000 0.5256000 0.5468487 0.5468487 0.6017688 0.6017688 0.6096807 0.6096807 0.8027859 0.8027859 0.8402366 0.8402366 0.8840482 0.8840482 1.1029377 1.1029377 1.2935007 1.2935007 1.3142064 1.3142064 1.4859773 1.4859773 1.5303883 1.5303883 1.6014260 1.6014260 1.6211556 1.6211556 1.7443696 1.7443696 1.8388062 1.8388062 1.8832124 1.8832124 1.9162813 1.9162813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02093 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252559 -5.7252559 -3.2446704 -3.2446704 -3.2397128 -3.2397128 -3.2142283 -3.2142283 -1.9875947 -1.9875947 -1.9837240 -1.9837240 -1.9834478 -1.9834478 -1.9814642 -1.9814642 -1.9778737 -1.9778737 -1.9775927 -1.9775927 -1.9771282 -1.9771282 -1.9766413 -1.9766413 -1.9745794 -1.9745794 -1.9731479 -1.9731479 -0.3667096 -0.3667096 -0.1268665 -0.1268665 0.1890055 0.1890055 0.3580438 0.3580438 0.4480464 0.4480464 0.5256021 0.5256021 0.5468555 0.5468555 0.6018821 0.6018821 0.6095938 0.6095938 0.8027977 0.8027977 0.8402278 0.8402278 0.8842539 0.8842539 1.1032124 1.1032124 1.2933463 1.2933463 1.3140304 1.3140304 1.4859425 1.4859425 1.5302578 1.5302578 1.6014100 1.6014100 1.6218119 1.6218119 1.7438239 1.7438239 1.8390706 1.8390706 1.8831847 1.8831847 1.9162308 1.9162308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02037 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252560 -5.7252560 -3.2446695 -3.2446695 -3.2397129 -3.2397129 -3.2142284 -3.2142284 -1.9875954 -1.9875954 -1.9837237 -1.9837237 -1.9834487 -1.9834487 -1.9814640 -1.9814640 -1.9778735 -1.9778735 -1.9775924 -1.9775924 -1.9771283 -1.9771283 -1.9766415 -1.9766415 -1.9745795 -1.9745795 -1.9731479 -1.9731479 -0.3667368 -0.3667368 -0.1268877 -0.1268877 0.1889796 0.1889796 0.3580213 0.3580213 0.4480496 0.4480496 0.5256041 0.5256041 0.5468621 0.5468621 0.6019950 0.6019950 0.6095066 0.6095066 0.8028090 0.8028090 0.8402191 0.8402191 0.8844550 0.8844550 1.1034804 1.1034804 1.2931932 1.2931932 1.3138612 1.3138612 1.4859081 1.4859081 1.5301293 1.5301293 1.6013943 1.6013943 1.6224610 1.6224610 1.7432813 1.7432813 1.8393349 1.8393349 1.8831556 1.8831556 1.9161778 1.9161778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01982 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252561 -5.7252561 -3.2446686 -3.2446686 -3.2397130 -3.2397130 -3.2142284 -3.2142284 -1.9875961 -1.9875961 -1.9837235 -1.9837235 -1.9834496 -1.9834496 -1.9814638 -1.9814638 -1.9778733 -1.9778733 -1.9775920 -1.9775920 -1.9771284 -1.9771284 -1.9766417 -1.9766417 -1.9745795 -1.9745795 -1.9731479 -1.9731479 -0.3667633 -0.3667633 -0.1269084 -0.1269084 0.1889543 0.1889543 0.3579995 0.3579995 0.4480528 0.4480528 0.5256060 0.5256060 0.5468685 0.5468685 0.6021074 0.6021074 0.6094191 0.6094191 0.8028199 0.8028199 0.8402106 0.8402106 0.8846512 0.8846512 1.1037417 1.1037417 1.2930414 1.2930414 1.3136985 1.3136985 1.4858743 1.4858743 1.5300029 1.5300029 1.6013788 1.6013788 1.6231022 1.6231022 1.7427426 1.7427426 1.8395989 1.8395989 1.8831252 1.8831252 1.9161226 1.9161226 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01927 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252561 -5.7252561 -3.2446677 -3.2446677 -3.2397131 -3.2397131 -3.2142285 -3.2142285 -1.9875967 -1.9875967 -1.9837232 -1.9837232 -1.9834504 -1.9834504 -1.9814636 -1.9814636 -1.9778731 -1.9778731 -1.9775917 -1.9775917 -1.9771286 -1.9771286 -1.9766419 -1.9766419 -1.9745796 -1.9745796 -1.9731480 -1.9731480 -0.3667891 -0.3667891 -0.1269285 -0.1269285 0.1889297 0.1889297 0.3579782 0.3579782 0.4480558 0.4480558 0.5256079 0.5256079 0.5468747 0.5468747 0.6022194 0.6022194 0.6093314 0.6093314 0.8028305 0.8028305 0.8402021 0.8402021 0.8848427 0.8848427 1.1039962 1.1039962 1.2928914 1.2928914 1.3135424 1.3135424 1.4858409 1.4858409 1.5298789 1.5298789 1.6013637 1.6013637 1.6237350 1.6237350 1.7422083 1.7422083 1.8398620 1.8398620 1.8830936 1.8830936 1.9160655 1.9160655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01872 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252562 -5.7252562 -3.2446668 -3.2446668 -3.2397132 -3.2397132 -3.2142286 -3.2142286 -1.9875974 -1.9875974 -1.9837229 -1.9837229 -1.9834512 -1.9834512 -1.9814635 -1.9814635 -1.9778729 -1.9778729 -1.9775914 -1.9775914 -1.9771287 -1.9771287 -1.9766421 -1.9766421 -1.9745797 -1.9745797 -1.9731480 -1.9731480 -0.3668141 -0.3668141 -0.1269480 -0.1269480 0.1889058 0.1889058 0.3579575 0.3579575 0.4480588 0.4480588 0.5256097 0.5256097 0.5468808 0.5468808 0.6023310 0.6023310 0.6092434 0.6092434 0.8028406 0.8028406 0.8401939 0.8401939 0.8850294 0.8850294 1.1042440 1.1042440 1.2927432 1.2927432 1.3133926 1.3133926 1.4858081 1.4858081 1.5297572 1.5297572 1.6013489 1.6013489 1.6243589 1.6243589 1.7416790 1.7416790 1.8401239 1.8401239 1.8830608 1.8830608 1.9160067 1.9160067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01817 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252563 -5.7252563 -3.2446659 -3.2446659 -3.2397133 -3.2397133 -3.2142287 -3.2142287 -1.9875980 -1.9875980 -1.9837227 -1.9837227 -1.9834520 -1.9834520 -1.9814633 -1.9814633 -1.9778727 -1.9778727 -1.9775911 -1.9775911 -1.9771288 -1.9771288 -1.9766423 -1.9766423 -1.9745797 -1.9745797 -1.9731480 -1.9731480 -0.3668384 -0.3668384 -0.1269670 -0.1269670 0.1888826 0.1888826 0.3579374 0.3579374 0.4480617 0.4480617 0.5256114 0.5256114 0.5468866 0.5468866 0.6024421 0.6024421 0.6091552 0.6091552 0.8028504 0.8028504 0.8401857 0.8401857 0.8852112 0.8852112 1.1044849 1.1044849 1.2925971 1.2925971 1.3132489 1.3132489 1.4857758 1.4857758 1.5296379 1.5296379 1.6013346 1.6013346 1.6249733 1.6249733 1.7411555 1.7411555 1.8403840 1.8403840 1.8830270 1.8830270 1.9159464 1.9159464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01762 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252563 -5.7252563 -3.2446651 -3.2446651 -3.2397134 -3.2397134 -3.2142287 -3.2142287 -1.9875986 -1.9875986 -1.9837224 -1.9837224 -1.9834528 -1.9834528 -1.9814631 -1.9814631 -1.9778725 -1.9778725 -1.9775908 -1.9775908 -1.9771289 -1.9771289 -1.9766424 -1.9766424 -1.9745798 -1.9745798 -1.9731481 -1.9731481 -0.3668620 -0.3668620 -0.1269854 -0.1269854 0.1888601 0.1888601 0.3579180 0.3579180 0.4480645 0.4480645 0.5256131 0.5256131 0.5468923 0.5468923 0.6025528 0.6025528 0.6090667 0.6090667 0.8028598 0.8028598 0.8401777 0.8401777 0.8853881 0.8853881 1.1047191 1.1047191 1.2924531 1.2924531 1.3131113 1.3131113 1.4857442 1.4857442 1.5295213 1.5295213 1.6013207 1.6013207 1.6255776 1.6255776 1.7406383 1.7406383 1.8406421 1.8406421 1.8829922 1.8829922 1.9158849 1.9158849 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01707 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252564 -5.7252564 -3.2446643 -3.2446643 -3.2397135 -3.2397135 -3.2142288 -3.2142288 -1.9875991 -1.9875991 -1.9837222 -1.9837222 -1.9834535 -1.9834535 -1.9814629 -1.9814629 -1.9778723 -1.9778723 -1.9775905 -1.9775905 -1.9771290 -1.9771290 -1.9766426 -1.9766426 -1.9745798 -1.9745798 -1.9731481 -1.9731481 -0.3668848 -0.3668848 -0.1270033 -0.1270033 0.1888383 0.1888383 0.3578991 0.3578991 0.4480672 0.4480672 0.5256147 0.5256147 0.5468978 0.5468978 0.6026630 0.6026630 0.6089780 0.6089780 0.8028688 0.8028688 0.8401699 0.8401699 0.8855600 0.8855600 1.1049463 1.1049463 1.2923117 1.2923117 1.3129795 1.3129795 1.4857132 1.4857132 1.5294073 1.5294073 1.6013072 1.6013072 1.6261713 1.6261713 1.7401281 1.7401281 1.8408975 1.8408975 1.8829565 1.8829565 1.9158225 1.9158225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01652 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252564 -5.7252564 -3.2446635 -3.2446635 -3.2397135 -3.2397135 -3.2142289 -3.2142289 -1.9875997 -1.9875997 -1.9837220 -1.9837220 -1.9834543 -1.9834543 -1.9814628 -1.9814628 -1.9778721 -1.9778721 -1.9775903 -1.9775903 -1.9771291 -1.9771291 -1.9766428 -1.9766428 -1.9745799 -1.9745799 -1.9731481 -1.9731481 -0.3669070 -0.3669070 -0.1270206 -0.1270206 0.1888171 0.1888171 0.3578808 0.3578808 0.4480698 0.4480698 0.5256162 0.5256162 0.5469032 0.5469032 0.6027728 0.6027728 0.6088890 0.6088890 0.8028775 0.8028775 0.8401623 0.8401623 0.8857268 0.8857268 1.1051667 1.1051667 1.2921728 1.2921728 1.3128534 1.3128534 1.4856829 1.4856829 1.5292961 1.5292961 1.6012942 1.6012942 1.6267538 1.6267538 1.7396255 1.7396255 1.8411500 1.8411500 1.8829200 1.8829200 1.9157594 1.9157594 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01597 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252565 -5.7252565 -3.2446628 -3.2446628 -3.2397136 -3.2397136 -3.2142290 -3.2142290 -1.9876002 -1.9876002 -1.9837217 -1.9837217 -1.9834550 -1.9834550 -1.9814626 -1.9814626 -1.9778720 -1.9778720 -1.9775900 -1.9775900 -1.9771291 -1.9771291 -1.9766429 -1.9766429 -1.9745799 -1.9745799 -1.9731482 -1.9731482 -0.3669284 -0.3669284 -0.1270373 -0.1270373 0.1887967 0.1887967 0.3578631 0.3578631 0.4480723 0.4480723 0.5256177 0.5256177 0.5469083 0.5469083 0.6028821 0.6028821 0.6087999 0.6087999 0.8028858 0.8028858 0.8401548 0.8401548 0.8858886 0.8858886 1.1053801 1.1053801 1.2920367 1.2920367 1.3127328 1.3127328 1.4856533 1.4856533 1.5291878 1.5291878 1.6012817 1.6012817 1.6273246 1.6273246 1.7391311 1.7391311 1.8413992 1.8413992 1.8828828 1.8828828 1.9156958 1.9156958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01542 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252566 -5.7252566 -3.2446621 -3.2446621 -3.2397137 -3.2397137 -3.2142290 -3.2142290 -1.9876007 -1.9876007 -1.9837215 -1.9837215 -1.9834556 -1.9834556 -1.9814625 -1.9814625 -1.9778718 -1.9778718 -1.9775897 -1.9775897 -1.9771292 -1.9771292 -1.9766431 -1.9766431 -1.9745800 -1.9745800 -1.9731482 -1.9731482 -0.3669491 -0.3669491 -0.1270534 -0.1270534 0.1887769 0.1887769 0.3578460 0.3578460 0.4480748 0.4480748 0.5256191 0.5256191 0.5469133 0.5469133 0.6029910 0.6029910 0.6087105 0.6087105 0.8028938 0.8028938 0.8401475 0.8401475 0.8860454 0.8860454 1.1055865 1.1055865 1.2919035 1.2919035 1.3126177 1.3126177 1.4856244 1.4856244 1.5290824 1.5290824 1.6012697 1.6012697 1.6278831 1.6278831 1.7386457 1.7386457 1.8416445 1.8416445 1.8828451 1.8828451 1.9156319 1.9156319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01487 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252566 -5.7252566 -3.2446614 -3.2446614 -3.2397138 -3.2397138 -3.2142291 -3.2142291 -1.9876013 -1.9876013 -1.9837213 -1.9837213 -1.9834563 -1.9834563 -1.9814623 -1.9814623 -1.9778716 -1.9778716 -1.9775895 -1.9775895 -1.9771293 -1.9771293 -1.9766432 -1.9766432 -1.9745800 -1.9745800 -1.9731482 -1.9731482 -0.3669690 -0.3669690 -0.1270690 -0.1270690 0.1887579 0.1887579 0.3578295 0.3578295 0.4480771 0.4480771 0.5256205 0.5256205 0.5469181 0.5469181 0.6030993 0.6030993 0.6086209 0.6086209 0.8029014 0.8029014 0.8401404 0.8401404 0.8861969 0.8861969 1.1057860 1.1057860 1.2917735 1.2917735 1.3125079 1.3125079 1.4855962 1.4855962 1.5289801 1.5289801 1.6012582 1.6012582 1.6284287 1.6284287 1.7381697 1.7381697 1.8418857 1.8418857 1.8828070 1.8828070 1.9155681 1.9155681 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01432 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252567 -5.7252567 -3.2446607 -3.2446607 -3.2397139 -3.2397139 -3.2142291 -3.2142291 -1.9876017 -1.9876017 -1.9837211 -1.9837211 -1.9834569 -1.9834569 -1.9814622 -1.9814622 -1.9778715 -1.9778715 -1.9775893 -1.9775893 -1.9771294 -1.9771294 -1.9766433 -1.9766433 -1.9745801 -1.9745801 -1.9731483 -1.9731483 -0.3669882 -0.3669882 -0.1270840 -0.1270840 0.1887395 0.1887395 0.3578136 0.3578136 0.4480794 0.4480794 0.5256218 0.5256218 0.5469228 0.5469228 0.6032072 0.6032072 0.6085311 0.6085311 0.8029087 0.8029087 0.8401336 0.8401336 0.8863433 0.8863433 1.1059785 1.1059785 1.2916468 1.2916468 1.3124032 1.3124032 1.4855689 1.4855689 1.5288808 1.5288808 1.6012471 1.6012471 1.6289609 1.6289609 1.7377039 1.7377039 1.8421222 1.8421222 1.8827685 1.8827685 1.9155045 1.9155045 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01377 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252567 -5.7252567 -3.2446601 -3.2446601 -3.2397139 -3.2397139 -3.2142292 -3.2142292 -1.9876022 -1.9876022 -1.9837209 -1.9837209 -1.9834575 -1.9834575 -1.9814620 -1.9814620 -1.9778713 -1.9778713 -1.9775890 -1.9775890 -1.9771295 -1.9771295 -1.9766435 -1.9766435 -1.9745801 -1.9745801 -1.9731483 -1.9731483 -0.3670068 -0.3670068 -0.1270985 -0.1270985 0.1887219 0.1887219 0.3577983 0.3577983 0.4480816 0.4480816 0.5256231 0.5256231 0.5469272 0.5469272 0.6033146 0.6033146 0.6084411 0.6084411 0.8029157 0.8029157 0.8401269 0.8401269 0.8864845 0.8864845 1.1061639 1.1061639 1.2915236 1.2915236 1.3123035 1.3123035 1.4855423 1.4855423 1.5287848 1.5287848 1.6012365 1.6012365 1.6294792 1.6294792 1.7372489 1.7372489 1.8423538 1.8423538 1.8827298 1.8827298 1.9154413 1.9154413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01322 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252568 -5.7252568 -3.2446594 -3.2446594 -3.2397140 -3.2397140 -3.2142293 -3.2142293 -1.9876026 -1.9876026 -1.9837207 -1.9837207 -1.9834581 -1.9834581 -1.9814619 -1.9814619 -1.9778712 -1.9778712 -1.9775888 -1.9775888 -1.9771295 -1.9771295 -1.9766436 -1.9766436 -1.9745801 -1.9745801 -1.9731483 -1.9731483 -0.3670245 -0.3670245 -0.1271124 -0.1271124 0.1887049 0.1887049 0.3577836 0.3577836 0.4480837 0.4480837 0.5256243 0.5256243 0.5469315 0.5469315 0.6034214 0.6034214 0.6083510 0.6083510 0.8029224 0.8029224 0.8401205 0.8401205 0.8866204 0.8866204 1.1063423 1.1063423 1.2914039 1.2914039 1.3122087 1.3122087 1.4855166 1.4855166 1.5286919 1.5286919 1.6012265 1.6012265 1.6299829 1.6299829 1.7368054 1.7368054 1.8425800 1.8425800 1.8826911 1.8826911 1.9153788 1.9153788 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01267 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252568 -5.7252568 -3.2446588 -3.2446588 -3.2397141 -3.2397141 -3.2142293 -3.2142293 -1.9876031 -1.9876031 -1.9837205 -1.9837205 -1.9834587 -1.9834587 -1.9814618 -1.9814618 -1.9778711 -1.9778711 -1.9775886 -1.9775886 -1.9771296 -1.9771296 -1.9766437 -1.9766437 -1.9745802 -1.9745802 -1.9731483 -1.9731483 -0.3670416 -0.3670416 -0.1271257 -0.1271257 0.1886886 0.1886886 0.3577695 0.3577695 0.4480857 0.4480857 0.5256254 0.5256254 0.5469356 0.5469356 0.6035277 0.6035277 0.6082607 0.6082607 0.8029287 0.8029287 0.8401142 0.8401142 0.8867511 0.8867511 1.1065135 1.1065135 1.2912880 1.2912880 1.3121187 1.3121187 1.4854917 1.4854917 1.5286024 1.5286024 1.6012169 1.6012169 1.6304715 1.6304715 1.7363739 1.7363739 1.8428003 1.8428003 1.8826524 1.8826524 1.9153171 1.9153171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01211 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252569 -5.7252569 -3.2446583 -3.2446583 -3.2397141 -3.2397141 -3.2142294 -3.2142294 -1.9876035 -1.9876035 -1.9837204 -1.9837204 -1.9834592 -1.9834592 -1.9814617 -1.9814617 -1.9778709 -1.9778709 -1.9775884 -1.9775884 -1.9771296 -1.9771296 -1.9766439 -1.9766439 -1.9745802 -1.9745802 -1.9731483 -1.9731483 -0.3670579 -0.3670579 -0.1271384 -0.1271384 0.1886730 0.1886730 0.3577560 0.3577560 0.4480877 0.4480877 0.5256265 0.5256265 0.5469395 0.5469395 0.6036335 0.6036335 0.6081703 0.6081703 0.8029348 0.8029348 0.8401082 0.8401082 0.8868764 0.8868764 1.1066777 1.1066777 1.2911760 1.2911760 1.3120334 1.3120334 1.4854677 1.4854677 1.5285163 1.5285163 1.6012077 1.6012077 1.6309445 1.6309445 1.7359552 1.7359552 1.8430146 1.8430146 1.8826139 1.8826139 1.9152565 1.9152565 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01156 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252569 -5.7252569 -3.2446577 -3.2446577 -3.2397142 -3.2397142 -3.2142294 -3.2142294 -1.9876039 -1.9876039 -1.9837202 -1.9837202 -1.9834597 -1.9834597 -1.9814615 -1.9814615 -1.9778708 -1.9778708 -1.9775882 -1.9775882 -1.9771297 -1.9771297 -1.9766440 -1.9766440 -1.9745802 -1.9745802 -1.9731484 -1.9731484 -0.3670735 -0.3670735 -0.1271506 -0.1271506 0.1886581 0.1886581 0.3577431 0.3577431 0.4480895 0.4480895 0.5256275 0.5256275 0.5469433 0.5469433 0.6037386 0.6037386 0.6080798 0.6080798 0.8029405 0.8029405 0.8401024 0.8401024 0.8869964 0.8869964 1.1068347 1.1068347 1.2910681 1.2910681 1.3119526 1.3119526 1.4854446 1.4854446 1.5284336 1.5284336 1.6011991 1.6011991 1.6314013 1.6314013 1.7355497 1.7355497 1.8432223 1.8432223 1.8825758 1.8825758 1.9151971 1.9151971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01101 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252569 -5.7252569 -3.2446572 -3.2446572 -3.2397142 -3.2397142 -3.2142295 -3.2142295 -1.9876043 -1.9876043 -1.9837200 -1.9837200 -1.9834602 -1.9834602 -1.9814614 -1.9814614 -1.9778707 -1.9778707 -1.9775880 -1.9775880 -1.9771298 -1.9771298 -1.9766441 -1.9766441 -1.9745803 -1.9745803 -1.9731484 -1.9731484 -0.3670884 -0.3670884 -0.1271622 -0.1271622 0.1886439 0.1886439 0.3577308 0.3577308 0.4480913 0.4480913 0.5256285 0.5256285 0.5469468 0.5469468 0.6038432 0.6038432 0.6079893 0.6079893 0.8029460 0.8029460 0.8400969 0.8400969 0.8871110 0.8871110 1.1069846 1.1069846 1.2909643 1.2909643 1.3118762 1.3118762 1.4854224 1.4854224 1.5283544 1.5283544 1.6011909 1.6011909 1.6318413 1.6318413 1.7351582 1.7351582 1.8434232 1.8434232 1.8825381 1.8825381 1.9151392 1.9151392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 106.348968029022 Maximum CPU time: 100.490000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01046 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252570 -5.7252570 -3.2446567 -3.2446567 -3.2397143 -3.2397143 -3.2142295 -3.2142295 -1.9876046 -1.9876046 -1.9837199 -1.9837199 -1.9834607 -1.9834607 -1.9814613 -1.9814613 -1.9778706 -1.9778706 -1.9775878 -1.9775878 -1.9771298 -1.9771298 -1.9766442 -1.9766442 -1.9745803 -1.9745803 -1.9731484 -1.9731484 -0.3671025 -0.3671025 -0.1271733 -0.1271733 0.1886304 0.1886304 0.3577191 0.3577191 0.4480929 0.4480929 0.5256294 0.5256294 0.5469502 0.5469502 0.6039471 0.6039471 0.6078987 0.6078987 0.8029511 0.8029511 0.8400916 0.8400916 0.8872202 0.8872202 1.1071273 1.1071273 1.2908648 1.2908648 1.3118042 1.3118042 1.4854012 1.4854012 1.5282788 1.5282788 1.6011832 1.6011832 1.6322639 1.6322639 1.7347812 1.7347812 1.8436168 1.8436168 1.8825011 1.8825011 1.9150830 1.9150830 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00991 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252570 -5.7252570 -3.2446562 -3.2446562 -3.2397143 -3.2397143 -3.2142295 -3.2142295 -1.9876049 -1.9876049 -1.9837197 -1.9837197 -1.9834611 -1.9834611 -1.9814612 -1.9814612 -1.9778705 -1.9778705 -1.9775877 -1.9775877 -1.9771298 -1.9771298 -1.9766443 -1.9766443 -1.9745803 -1.9745803 -1.9731484 -1.9731484 -0.3671160 -0.3671160 -0.1271838 -0.1271838 0.1886176 0.1886176 0.3577080 0.3577080 0.4480945 0.4480945 0.5256303 0.5256303 0.5469535 0.5469535 0.6040503 0.6040503 0.6078081 0.6078081 0.8029560 0.8029560 0.8400866 0.8400866 0.8873239 0.8873239 1.1072628 1.1072628 1.2907696 1.2907696 1.3117365 1.3117365 1.4853809 1.4853809 1.5282067 1.5282067 1.6011759 1.6011759 1.6326688 1.6326688 1.7344194 1.7344194 1.8438028 1.8438028 1.8824649 1.8824649 1.9150285 1.9150285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00936 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252570 -5.7252570 -3.2446558 -3.2446558 -3.2397144 -3.2397144 -3.2142296 -3.2142296 -1.9876053 -1.9876053 -1.9837196 -1.9837196 -1.9834616 -1.9834616 -1.9814611 -1.9814611 -1.9778704 -1.9778704 -1.9775875 -1.9775875 -1.9771299 -1.9771299 -1.9766444 -1.9766444 -1.9745804 -1.9745804 -1.9731484 -1.9731484 -0.3671287 -0.3671287 -0.1271937 -0.1271937 0.1886054 0.1886054 0.3576975 0.3576975 0.4480960 0.4480960 0.5256311 0.5256311 0.5469565 0.5469565 0.6041527 0.6041527 0.6077176 0.6077176 0.8029605 0.8029605 0.8400818 0.8400818 0.8874222 0.8874222 1.1073910 1.1073910 1.2906790 1.2906790 1.3116729 1.3116729 1.4853616 1.4853616 1.5281383 1.5281383 1.6011690 1.6011690 1.6330553 1.6330553 1.7340734 1.7340734 1.8439809 1.8439809 1.8824296 1.8824296 1.9149760 1.9149760 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00881 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446554 -3.2446554 -3.2397144 -3.2397144 -3.2142296 -3.2142296 -1.9876056 -1.9876056 -1.9837195 -1.9837195 -1.9834619 -1.9834619 -1.9814610 -1.9814610 -1.9778703 -1.9778703 -1.9775874 -1.9775874 -1.9771299 -1.9771299 -1.9766444 -1.9766444 -1.9745804 -1.9745804 -1.9731484 -1.9731484 -0.3671406 -0.3671406 -0.1272030 -0.1272030 0.1885940 0.1885940 0.3576876 0.3576876 0.4480974 0.4480974 0.5256319 0.5256319 0.5469594 0.5469594 0.6042544 0.6042544 0.6076272 0.6076272 0.8029648 0.8029648 0.8400772 0.8400772 0.8875150 0.8875150 1.1075121 1.1075121 1.2905931 1.2905931 1.3116134 1.3116134 1.4853433 1.4853433 1.5280736 1.5280736 1.6011626 1.6011626 1.6334229 1.6334229 1.7337436 1.7337436 1.8441507 1.8441507 1.8823953 1.8823953 1.9149256 1.9149256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00826 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446550 -3.2446550 -3.2397145 -3.2397145 -3.2142297 -3.2142297 -1.9876059 -1.9876059 -1.9837193 -1.9837193 -1.9834623 -1.9834623 -1.9814610 -1.9814610 -1.9778702 -1.9778702 -1.9775872 -1.9775872 -1.9771300 -1.9771300 -1.9766445 -1.9766445 -1.9745804 -1.9745804 -1.9731485 -1.9731485 -0.3671519 -0.3671519 -0.1272118 -0.1272118 0.1885833 0.1885833 0.3576783 0.3576783 0.4480988 0.4480988 0.5256326 0.5256326 0.5469621 0.5469621 0.6043551 0.6043551 0.6075371 0.6075371 0.8029689 0.8029689 0.8400729 0.8400729 0.8876023 0.8876023 1.1076259 1.1076259 1.2905118 1.2905118 1.3115579 1.3115579 1.4853260 1.4853260 1.5280126 1.5280126 1.6011567 1.6011567 1.6337710 1.6337710 1.7334307 1.7334307 1.8443119 1.8443119 1.8823623 1.8823623 1.9148776 1.9148776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00771 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446546 -3.2446546 -3.2397145 -3.2397145 -3.2142297 -3.2142297 -1.9876061 -1.9876061 -1.9837192 -1.9837192 -1.9834627 -1.9834627 -1.9814609 -1.9814609 -1.9778701 -1.9778701 -1.9775871 -1.9775871 -1.9771300 -1.9771300 -1.9766446 -1.9766446 -1.9745804 -1.9745804 -1.9731485 -1.9731485 -0.3671624 -0.3671624 -0.1272201 -0.1272201 0.1885732 0.1885732 0.3576696 0.3576696 0.4481000 0.4481000 0.5256333 0.5256333 0.5469646 0.5469646 0.6044548 0.6044548 0.6074472 0.6074472 0.8029726 0.8029726 0.8400689 0.8400689 0.8876841 0.8876841 1.1077324 1.1077324 1.2904354 1.2904354 1.3115063 1.3115063 1.4853098 1.4853098 1.5279553 1.5279553 1.6011511 1.6011511 1.6340993 1.6340993 1.7331351 1.7331351 1.8444643 1.8444643 1.8823307 1.8823307 1.9148319 1.9148319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00716 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446543 -3.2446543 -3.2397146 -3.2397146 -3.2142297 -3.2142297 -1.9876064 -1.9876064 -1.9837191 -1.9837191 -1.9834630 -1.9834630 -1.9814608 -1.9814608 -1.9778700 -1.9778700 -1.9775869 -1.9775869 -1.9771300 -1.9771300 -1.9766447 -1.9766447 -1.9745805 -1.9745805 -1.9731485 -1.9731485 -0.3671722 -0.3671722 -0.1272277 -0.1272277 0.1885639 0.1885639 0.3576615 0.3576615 0.4481012 0.4481012 0.5256339 0.5256339 0.5469669 0.5469669 0.6045534 0.6045534 0.6073579 0.6073579 0.8029761 0.8029761 0.8400651 0.8400651 0.8877603 0.8877603 1.1078317 1.1078317 1.2903638 1.2903638 1.3114586 1.3114586 1.4852946 1.4852946 1.5279019 1.5279019 1.6011460 1.6011460 1.6344073 1.6344073 1.7328575 1.7328575 1.8446076 1.8446076 1.8823005 1.8823005 1.9147888 1.9147888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00661 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446539 -3.2446539 -3.2397146 -3.2397146 -3.2142297 -3.2142297 -1.9876066 -1.9876066 -1.9837190 -1.9837190 -1.9834633 -1.9834633 -1.9814607 -1.9814607 -1.9778700 -1.9778700 -1.9775868 -1.9775868 -1.9771300 -1.9771300 -1.9766447 -1.9766447 -1.9745805 -1.9745805 -1.9731485 -1.9731485 -0.3671813 -0.3671813 -0.1272348 -0.1272348 0.1885552 0.1885552 0.3576540 0.3576540 0.4481023 0.4481023 0.5256345 0.5256345 0.5469691 0.5469691 0.6046507 0.6046507 0.6072691 0.6072691 0.8029793 0.8029793 0.8400616 0.8400616 0.8878310 0.8878310 1.1079236 1.1079236 1.2902972 1.2902972 1.3114146 1.3114146 1.4852805 1.4852805 1.5278523 1.5278523 1.6011412 1.6011412 1.6346944 1.6346944 1.7325983 1.7325983 1.8447414 1.8447414 1.8822719 1.8822719 1.9147483 1.9147483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00606 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446536 -3.2446536 -3.2397146 -3.2397146 -3.2142298 -3.2142298 -1.9876068 -1.9876068 -1.9837189 -1.9837189 -1.9834636 -1.9834636 -1.9814607 -1.9814607 -1.9778699 -1.9778699 -1.9775867 -1.9775867 -1.9771300 -1.9771300 -1.9766448 -1.9766448 -1.9745805 -1.9745805 -1.9731485 -1.9731485 -0.3671896 -0.3671896 -0.1272413 -0.1272413 0.1885472 0.1885472 0.3576471 0.3576471 0.4481032 0.4481032 0.5256351 0.5256351 0.5469711 0.5469711 0.6047465 0.6047465 0.6071812 0.6071812 0.8029822 0.8029822 0.8400584 0.8400584 0.8878960 0.8878960 1.1080083 1.1080083 1.2902357 1.2902357 1.3113744 1.3113744 1.4852675 1.4852675 1.5278065 1.5278065 1.6011369 1.6011369 1.6349603 1.6349603 1.7323580 1.7323580 1.8448655 1.8448655 1.8822452 1.8822452 1.9147107 1.9147107 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00551 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446534 -3.2446534 -3.2397147 -3.2397147 -3.2142298 -3.2142298 -1.9876070 -1.9876070 -1.9837188 -1.9837188 -1.9834638 -1.9834638 -1.9814606 -1.9814606 -1.9778698 -1.9778698 -1.9775866 -1.9775866 -1.9771301 -1.9771301 -1.9766448 -1.9766448 -1.9745805 -1.9745805 -1.9731485 -1.9731485 -0.3671973 -0.3671973 -0.1272473 -0.1272473 0.1885399 0.1885399 0.3576408 0.3576408 0.4481041 0.4481041 0.5256355 0.5256355 0.5469729 0.5469729 0.6048405 0.6048405 0.6070943 0.6070943 0.8029849 0.8029849 0.8400555 0.8400555 0.8879555 0.8879555 1.1080856 1.1080856 1.2901793 1.2901793 1.3113379 1.3113379 1.4852555 1.4852555 1.5277646 1.5277646 1.6011329 1.6011329 1.6352045 1.6352045 1.7321370 1.7321370 1.8449796 1.8449796 1.8822202 1.8822202 1.9146760 1.9146760 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00496 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397147 -3.2397147 -3.2142298 -3.2142298 -1.9876072 -1.9876072 -1.9837187 -1.9837187 -1.9834641 -1.9834641 -1.9814606 -1.9814606 -1.9778698 -1.9778698 -1.9775865 -1.9775865 -1.9771301 -1.9771301 -1.9766449 -1.9766449 -1.9745805 -1.9745805 -1.9731485 -1.9731485 -0.3672041 -0.3672041 -0.1272527 -0.1272527 0.1885334 0.1885334 0.3576351 0.3576351 0.4481050 0.4481050 0.5256360 0.5256360 0.5469746 0.5469746 0.6049323 0.6049323 0.6070090 0.6070090 0.8029873 0.8029873 0.8400528 0.8400528 0.8880093 0.8880093 1.1081556 1.1081556 1.2901281 1.2901281 1.3113050 1.3113050 1.4852447 1.4852447 1.5277267 1.5277267 1.6011294 1.6011294 1.6354267 1.6354267 1.7319357 1.7319357 1.8450836 1.8450836 1.8821973 1.8821973 1.9146443 1.9146443 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00441 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446529 -3.2446529 -3.2397147 -3.2397147 -3.2142298 -3.2142298 -1.9876073 -1.9876073 -1.9837187 -1.9837187 -1.9834643 -1.9834643 -1.9814605 -1.9814605 -1.9778697 -1.9778697 -1.9775864 -1.9775864 -1.9771301 -1.9771301 -1.9766449 -1.9766449 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672103 -0.3672103 -0.1272575 -0.1272575 0.1885275 0.1885275 0.3576300 0.3576300 0.4481057 0.4481057 0.5256364 0.5256364 0.5469761 0.5469761 0.6050214 0.6050214 0.6069257 0.6069257 0.8029894 0.8029894 0.8400504 0.8400504 0.8880575 0.8880575 1.1082182 1.1082182 1.2900821 1.2900821 1.3112757 1.3112757 1.4852349 1.4852349 1.5276927 1.5276927 1.6011262 1.6011262 1.6356264 1.6356264 1.7317546 1.7317546 1.8451772 1.8451772 1.8821765 1.8821765 1.9146157 1.9146157 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00385 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446527 -3.2446527 -3.2397147 -3.2397147 -3.2142298 -3.2142298 -1.9876075 -1.9876075 -1.9837186 -1.9837186 -1.9834645 -1.9834645 -1.9814605 -1.9814605 -1.9778697 -1.9778697 -1.9775864 -1.9775864 -1.9771301 -1.9771301 -1.9766450 -1.9766450 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672158 -0.3672158 -0.1272617 -0.1272617 0.1885223 0.1885223 0.3576255 0.3576255 0.4481063 0.4481063 0.5256367 0.5256367 0.5469774 0.5469774 0.6051071 0.6051071 0.6068451 0.6068451 0.8029913 0.8029913 0.8400483 0.8400483 0.8881001 0.8881001 1.1082735 1.1082735 1.2900414 1.2900414 1.3112499 1.3112499 1.4852263 1.4852263 1.5276626 1.5276626 1.6011235 1.6011235 1.6358035 1.6358035 1.7315939 1.7315939 1.8452603 1.8452603 1.8821579 1.8821579 1.9145902 1.9145902 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00330 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446526 -3.2446526 -3.2397147 -3.2397147 -3.2142299 -3.2142299 -1.9876076 -1.9876076 -1.9837185 -1.9837185 -1.9834646 -1.9834646 -1.9814605 -1.9814605 -1.9778696 -1.9778696 -1.9775863 -1.9775863 -1.9771301 -1.9771301 -1.9766450 -1.9766450 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672205 -0.3672205 -0.1272654 -0.1272654 0.1885178 0.1885178 0.3576216 0.3576216 0.4481069 0.4481069 0.5256370 0.5256370 0.5469785 0.5469785 0.6051885 0.6051885 0.6067681 0.6067681 0.8029929 0.8029929 0.8400464 0.8400464 0.8881370 0.8881370 1.1083215 1.1083215 1.2900061 1.2900061 1.3112277 1.3112277 1.4852188 1.4852188 1.5276365 1.5276365 1.6011211 1.6011211 1.6359576 1.6359576 1.7314539 1.7314539 1.8453326 1.8453326 1.8821416 1.8821416 1.9145680 1.9145680 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00275 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446524 -3.2446524 -3.2397148 -3.2397148 -3.2142299 -3.2142299 -1.9876077 -1.9876077 -1.9837185 -1.9837185 -1.9834648 -1.9834648 -1.9814604 -1.9814604 -1.9778696 -1.9778696 -1.9775863 -1.9775863 -1.9771300 -1.9771300 -1.9766450 -1.9766450 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672245 -0.3672245 -0.1272685 -0.1272685 0.1885139 0.1885139 0.3576183 0.3576183 0.4481074 0.4481074 0.5256372 0.5256372 0.5469795 0.5469795 0.6052643 0.6052643 0.6066961 0.6066961 0.8029943 0.8029943 0.8400449 0.8400449 0.8881683 0.8881683 1.1083621 1.1083621 1.2899761 1.2899761 1.3112089 1.3112089 1.4852125 1.4852125 1.5276144 1.5276144 1.6011191 1.6011191 1.6360884 1.6360884 1.7313351 1.7313351 1.8453941 1.8453941 1.8821277 1.8821277 1.9145491 1.9145491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00220 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446523 -3.2446523 -3.2397148 -3.2397148 -3.2142299 -3.2142299 -1.9876078 -1.9876078 -1.9837184 -1.9837184 -1.9834649 -1.9834649 -1.9814604 -1.9814604 -1.9778696 -1.9778696 -1.9775862 -1.9775862 -1.9771300 -1.9771300 -1.9766450 -1.9766450 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672277 -0.3672277 -0.1272711 -0.1272711 0.1885108 0.1885108 0.3576156 0.3576156 0.4481078 0.4481078 0.5256374 0.5256374 0.5469803 0.5469803 0.6053325 0.6053325 0.6066309 0.6066309 0.8029955 0.8029955 0.8400436 0.8400436 0.8881938 0.8881938 1.1083953 1.1083953 1.2899516 1.2899516 1.3111935 1.3111935 1.4852073 1.4852073 1.5275963 1.5275963 1.6011174 1.6011174 1.6361957 1.6361957 1.7312375 1.7312375 1.8454446 1.8454446 1.8821162 1.8821162 1.9145336 1.9145336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00165 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446522 -3.2446522 -3.2397148 -3.2397148 -3.2142299 -3.2142299 -1.9876078 -1.9876078 -1.9837184 -1.9837184 -1.9834650 -1.9834650 -1.9814604 -1.9814604 -1.9778696 -1.9778696 -1.9775862 -1.9775862 -1.9771300 -1.9771300 -1.9766450 -1.9766450 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672303 -0.3672303 -0.1272731 -0.1272731 0.1885084 0.1885084 0.3576135 0.3576135 0.4481081 0.4481081 0.5256376 0.5256376 0.5469809 0.5469809 0.6053909 0.6053909 0.6065749 0.6065749 0.8029963 0.8029963 0.8400426 0.8400426 0.8882137 0.8882137 1.1084211 1.1084211 1.2899324 1.2899324 1.3111816 1.3111816 1.4852033 1.4852033 1.5275823 1.5275823 1.6011161 1.6011161 1.6362794 1.6362794 1.7311614 1.7311614 1.8454839 1.8454839 1.8821072 1.8821072 1.9145215 1.9145215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00110 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446522 -3.2446522 -3.2397148 -3.2397148 -3.2142299 -3.2142299 -1.9876079 -1.9876079 -1.9837184 -1.9837184 -1.9834650 -1.9834650 -1.9814604 -1.9814604 -1.9778695 -1.9778695 -1.9775861 -1.9775861 -1.9771300 -1.9771300 -1.9766451 -1.9766451 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672321 -0.3672321 -0.1272745 -0.1272745 0.1885067 0.1885067 0.3576120 0.3576120 0.4481083 0.4481083 0.5256377 0.5256377 0.5469813 0.5469813 0.6054364 0.6054364 0.6065311 0.6065311 0.8029970 0.8029970 0.8400419 0.8400419 0.8882280 0.8882280 1.1084396 1.1084396 1.2899187 1.2899187 1.3111731 1.3111731 1.4852004 1.4852004 1.5275722 1.5275722 1.6011152 1.6011152 1.6363393 1.6363393 1.7311069 1.7311069 1.8455121 1.8455121 1.8821007 1.8821007 1.9145128 1.9145128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00055 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446517 -3.2446517 -3.2397147 -3.2397147 -3.2142294 -3.2142294 -1.9876077 -1.9876077 -1.9837127 -1.9837127 -1.9834637 -1.9834637 -1.9814574 -1.9814574 -1.9778687 -1.9778687 -1.9775665 -1.9775665 -1.9771271 -1.9771271 -1.9766442 -1.9766442 -1.9745792 -1.9745792 -1.9731479 -1.9731479 -0.3672331 -0.3672331 -0.1272751 -0.1272751 0.1885057 0.1885057 0.3576111 0.3576111 0.4481084 0.4481084 0.5256388 0.5256388 0.5469825 0.5469825 0.6054679 0.6054679 0.6065080 0.6065080 0.8029982 0.8029982 0.8400421 0.8400421 0.8882372 0.8882372 1.1084508 1.1084508 1.2899109 1.2899109 1.3111682 1.3111682 1.4851986 1.4851986 1.5275661 1.5275661 1.6011149 1.6011149 1.6363753 1.6363753 1.7310757 1.7310757 1.8455292 1.8455292 1.8820989 1.8820989 1.9145080 1.9145080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00000 Y MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446517 -3.2446517 -3.2397147 -3.2397147 -3.2142294 -3.2142294 -1.9876077 -1.9876077 -1.9837127 -1.9837127 -1.9834637 -1.9834637 -1.9814574 -1.9814574 -1.9778687 -1.9778687 -1.9775665 -1.9775665 -1.9771271 -1.9771271 -1.9766442 -1.9766442 -1.9745792 -1.9745792 -1.9731479 -1.9731479 -0.3672335 -0.3672335 -0.1272754 -0.1272754 0.1885054 0.1885054 0.3576108 0.3576108 0.4481085 0.4481085 0.5256388 0.5256388 0.5469826 0.5469826 0.6054778 0.6054778 0.6064984 0.6064984 0.8029983 0.8029983 0.8400420 0.8400420 0.8882401 0.8882401 1.1084545 1.1084545 1.2899081 1.2899081 1.3111665 1.3111665 1.4851981 1.4851981 1.5275641 1.5275641 1.6011147 1.6011147 1.6363873 1.6363873 1.7310648 1.7310648 1.8455349 1.8455349 1.8820976 1.8820976 1.9145063 1.9145063 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49887 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446517 -3.2446516 -3.2397148 -3.2397147 -3.2142295 -3.2142294 -1.9876082 -1.9876072 -1.9837136 -1.9837118 -1.9834638 -1.9834636 -1.9814580 -1.9814569 -1.9778693 -1.9778681 -1.9775672 -1.9775658 -1.9771276 -1.9771267 -1.9766449 -1.9766435 -1.9745802 -1.9745781 -1.9731487 -1.9731470 -0.3675086 -0.3669579 -0.1272809 -0.1272704 0.1882804 0.1887315 0.3572765 0.3579436 0.4477119 0.4485055 0.5256095 0.5256676 0.5469815 0.5469837 0.6054504 0.6055047 0.6064923 0.6065047 0.8026505 0.8033466 0.8396129 0.8404732 0.8879508 0.8885294 1.1084066 1.1085023 1.2898953 1.2899192 1.3110869 1.3112487 1.4851179 1.4852784 1.5273842 1.5277402 1.6001874 1.6020457 1.6361335 1.6366420 1.7305514 1.7315772 1.8447696 1.8463013 1.8815621 1.8826215 1.9138038 1.9152185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49775 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446525 -3.2446517 -3.2397148 -3.2397148 -3.2142305 -3.2142293 -1.9876091 -1.9876067 -1.9837220 -1.9837145 -1.9834664 -1.9834640 -1.9814642 -1.9814564 -1.9778699 -1.9778692 -1.9776032 -1.9775679 -1.9771322 -1.9771281 -1.9766473 -1.9766429 -1.9745813 -1.9745799 -1.9731496 -1.9731475 -0.3677832 -0.3666820 -0.1272872 -0.1272659 0.1880565 0.1889589 0.3569407 0.3582748 0.4473158 0.4489030 0.5255779 0.5256960 0.5469784 0.5469848 0.6054225 0.6055281 0.6064862 0.6064997 0.8023017 0.8036955 0.8391861 0.8409053 0.8876602 0.8888189 1.1083588 1.1085499 1.2898801 1.2899287 1.3110094 1.3113333 1.4850379 1.4853590 1.5272004 1.5279121 1.5992640 1.6029798 1.6358806 1.6368974 1.7300371 1.7320854 1.8440055 1.8470686 1.8810119 1.8831327 1.9131121 1.9159388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49662 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446525 -3.2446517 -3.2397148 -3.2397147 -3.2142305 -3.2142293 -1.9876096 -1.9876062 -1.9837211 -1.9837154 -1.9834663 -1.9834641 -1.9814647 -1.9814559 -1.9778705 -1.9778686 -1.9776026 -1.9775686 -1.9771317 -1.9771285 -1.9766480 -1.9766422 -1.9745824 -1.9745788 -1.9731505 -1.9731466 -0.3680574 -0.3664055 -0.1272935 -0.1272618 0.1878340 0.1891875 0.3566035 0.3586045 0.4469203 0.4493011 0.5255478 0.5257240 0.5469771 0.5469859 0.6053941 0.6055541 0.6064804 0.6065063 0.8019553 0.8040449 0.8387616 0.8413406 0.8873711 0.8891084 1.1083109 1.1085977 1.2898639 1.2899366 1.3109349 1.3114204 1.4849580 1.4854397 1.5270132 1.5280798 1.5983449 1.6039175 1.6356287 1.6371540 1.7295217 1.7325958 1.8432427 1.8478375 1.8804560 1.8836301 1.9124322 1.9166683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49550 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446525 -3.2446517 -3.2397149 -3.2397147 -3.2142306 -3.2142292 -1.9876101 -1.9876057 -1.9837203 -1.9837163 -1.9834662 -1.9834642 -1.9814652 -1.9814554 -1.9778711 -1.9778679 -1.9776020 -1.9775693 -1.9771312 -1.9771290 -1.9766487 -1.9766416 -1.9745835 -1.9745778 -1.9731514 -1.9731457 -0.3683311 -0.3661285 -0.1273004 -0.1272582 0.1876127 0.1894173 0.3562647 0.3589328 0.4465253 0.4496995 0.5255172 0.5257515 0.5469758 0.5469868 0.6053653 0.6055795 0.6064746 0.6065130 0.8016096 0.8043947 0.8383396 0.8417780 0.8870821 0.8893980 1.1082630 1.1086455 1.2898459 1.2899429 1.3108631 1.3115097 1.4848783 1.4855207 1.5268225 1.5282428 1.5974301 1.6048583 1.6353776 1.6374114 1.7290054 1.7331052 1.8424810 1.8486075 1.8798912 1.8841124 1.9117652 1.9174055 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49437 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446525 -3.2446517 -3.2397149 -3.2397147 -3.2142306 -3.2142292 -1.9876106 -1.9876052 -1.9837194 -1.9837171 -1.9834660 -1.9834643 -1.9814657 -1.9814548 -1.9778717 -1.9778673 -1.9776013 -1.9775700 -1.9771308 -1.9771295 -1.9766494 -1.9766409 -1.9745846 -1.9745767 -1.9731522 -1.9731448 -0.3686043 -0.3658511 -0.1273076 -0.1272550 0.1873926 0.1896483 0.3559245 0.3592594 0.4461309 0.4500985 0.5254863 0.5257786 0.5469745 0.5469878 0.6053359 0.6056045 0.6064691 0.6065199 0.8012647 0.8047448 0.8379200 0.8422172 0.8867932 0.8896876 1.1082151 1.1086933 1.2898260 1.2899477 1.3107940 1.3116014 1.4847986 1.4856020 1.5266286 1.5284012 1.5965201 1.6058019 1.6351274 1.6376698 1.7284882 1.7336137 1.8417206 1.8493787 1.8793181 1.8845779 1.9111124 1.9181498 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49324 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252572 -3.2446525 -3.2446517 -3.2397149 -3.2397147 -3.2142307 -3.2142291 -1.9876111 -1.9876047 -1.9837186 -1.9837180 -1.9834659 -1.9834645 -1.9814662 -1.9814543 -1.9778723 -1.9778667 -1.9776007 -1.9775707 -1.9771303 -1.9771299 -1.9766501 -1.9766403 -1.9745856 -1.9745756 -1.9731531 -1.9731439 -0.3688770 -0.3655732 -0.1273154 -0.1272522 0.1871737 0.1898806 0.3555828 0.3595846 0.4457369 0.4504979 0.5254550 0.5258052 0.5469731 0.5469887 0.6053059 0.6056291 0.6064636 0.6065270 0.8009206 0.8050953 0.8375031 0.8426584 0.8865043 0.8899774 1.1081672 1.1087411 1.2898044 1.2899511 1.3107277 1.3116953 1.4847191 1.4856835 1.5264316 1.5285545 1.5956151 1.6067482 1.6348781 1.6379290 1.7279700 1.7341211 1.8409614 1.8501511 1.8787374 1.8850251 1.9104754 1.9189008 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49212 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252572 -3.2446525 -3.2446517 -3.2397150 -3.2397146 -3.2142307 -3.2142291 -1.9876116 -1.9876042 -1.9837189 -1.9837177 -1.9834658 -1.9834646 -1.9814667 -1.9814538 -1.9778729 -1.9778661 -1.9776001 -1.9775714 -1.9771304 -1.9771298 -1.9766507 -1.9766396 -1.9745867 -1.9745745 -1.9731539 -1.9731430 -0.3691493 -0.3652948 -0.1273236 -0.1272499 0.1869560 0.1901140 0.3552397 0.3599082 0.4453435 0.4508978 0.5254232 0.5258314 0.5469717 0.5469896 0.6052755 0.6056532 0.6064584 0.6065341 0.8005773 0.8054460 0.8370888 0.8431013 0.8862156 0.8902671 1.1081193 1.1087888 1.2897808 1.2899529 1.3106643 1.3117914 1.4846396 1.4857652 1.5262316 1.5287027 1.5947154 1.6076969 1.6346298 1.6381892 1.7274509 1.7346275 1.8402034 1.8509246 1.8781495 1.8854520 1.9098559 1.9196578 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49099 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252572 -3.2446525 -3.2446517 -3.2397150 -3.2397146 -3.2142308 -3.2142290 -1.9876120 -1.9876038 -1.9837198 -1.9837169 -1.9834657 -1.9834647 -1.9814672 -1.9814533 -1.9778735 -1.9778655 -1.9775995 -1.9775721 -1.9771308 -1.9771293 -1.9766514 -1.9766390 -1.9745878 -1.9745734 -1.9731548 -1.9731421 -0.3694211 -0.3650160 -0.1273323 -0.1272480 0.1867396 0.1903486 0.3548951 0.3602303 0.4449507 0.4512982 0.5253910 0.5258572 0.5469702 0.5469904 0.6052445 0.6056768 0.6064532 0.6065415 0.8002349 0.8057967 0.8366774 0.8435459 0.8859270 0.8905570 1.1080713 1.1088365 1.2897553 1.2899534 1.3106037 1.3118895 1.4845602 1.4858473 1.5260289 1.5288453 1.5938212 1.6086480 1.6343823 1.6384503 1.7269308 1.7351329 1.8394467 1.8516993 1.8775551 1.8858565 1.9092558 1.9204207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48986 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252572 -3.2446525 -3.2446517 -3.2397150 -3.2397146 -3.2142308 -3.2142290 -1.9876125 -1.9876033 -1.9837206 -1.9837160 -1.9834656 -1.9834648 -1.9814677 -1.9814528 -1.9778741 -1.9778649 -1.9775989 -1.9775728 -1.9771313 -1.9771288 -1.9766521 -1.9766384 -1.9745889 -1.9745723 -1.9731557 -1.9731412 -0.3696924 -0.3647367 -0.1273415 -0.1272466 0.1865243 0.1905845 0.3545491 0.3605509 0.4445584 0.4516989 0.5253585 0.5258825 0.5469687 0.5469912 0.6052129 0.6057001 0.6064483 0.6065490 0.7998934 0.8061476 0.8362689 0.8439923 0.8856385 0.8908469 1.1080234 1.1088842 1.2897279 1.2899525 1.3105460 1.3119898 1.4844807 1.4859297 1.5258235 1.5289821 1.5929330 1.6096011 1.6341357 1.6387124 1.7264098 1.7356373 1.8386912 1.8524751 1.8769546 1.8862363 1.9086773 1.9211890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48874 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252571 -3.2446525 -3.2446518 -3.2397148 -3.2397142 -3.2142302 -3.2142289 -1.9876112 -1.9876028 -1.9837215 -1.9837152 -1.9834604 -1.9834574 -1.9814683 -1.9814523 -1.9778747 -1.9778642 -1.9775983 -1.9775735 -1.9771317 -1.9771244 -1.9766305 -1.9766253 -1.9745891 -1.9745474 -1.9731515 -1.9731342 -0.3699632 -0.3644569 -0.1273510 -0.1272456 0.1863105 0.1908215 0.3542040 0.3608701 0.4441667 0.4521021 0.5253264 0.5259082 0.5469672 0.5469919 0.6051810 0.6057258 0.6064434 0.6065566 0.7995528 0.8064998 0.8358638 0.8444420 0.8853501 0.8911369 1.1079755 1.1089319 1.2897002 1.2899504 1.3104914 1.3120925 1.4844014 1.4860125 1.5256155 1.5291134 1.5920516 1.6105591 1.6338900 1.6389753 1.7258880 1.7361406 1.8379369 1.8532521 1.8763525 1.8865896 1.9081250 1.9219704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48761 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252571 -3.2446525 -3.2446518 -3.2397148 -3.2397141 -3.2142302 -3.2142289 -1.9876117 -1.9876023 -1.9837224 -1.9837143 -1.9834605 -1.9834573 -1.9814688 -1.9814517 -1.9778752 -1.9778636 -1.9775977 -1.9775742 -1.9771322 -1.9771239 -1.9766313 -1.9766247 -1.9745902 -1.9745463 -1.9731523 -1.9731333 -0.3702335 -0.3641767 -0.1273611 -0.1272450 0.1860977 0.1910598 0.3538550 0.3611875 0.4437755 0.4525037 0.5252930 0.5259326 0.5469656 0.5469926 0.6051483 0.6057482 0.6064387 0.6065644 0.7992131 0.8068503 0.8354616 0.8448916 0.8850619 0.8914269 1.1079276 1.1089796 1.2896688 1.2899469 1.3104397 1.3121967 1.4843220 1.4860955 1.5254051 1.5292378 1.5911762 1.6115160 1.6336452 1.6392392 1.7253652 1.7366429 1.8371839 1.8540303 1.8757412 1.8869118 1.9075971 1.9227486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48649 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252571 -3.2446524 -3.2446518 -3.2397149 -3.2397141 -3.2142303 -3.2142288 -1.9876122 -1.9876018 -1.9837233 -1.9837134 -1.9834607 -1.9834572 -1.9814693 -1.9814512 -1.9778758 -1.9778630 -1.9775970 -1.9775749 -1.9771326 -1.9771235 -1.9766320 -1.9766241 -1.9745913 -1.9745452 -1.9731532 -1.9731324 -0.3705034 -0.3638961 -0.1273717 -0.1272449 0.1858861 0.1912993 0.3535047 0.3615034 0.4433849 0.4529057 0.5252593 0.5259565 0.5469640 0.5469933 0.6051151 0.6057702 0.6064342 0.6065723 0.7988744 0.8072005 0.8350627 0.8453427 0.8847737 0.8917170 1.1078796 1.1090272 1.2896353 1.2899421 1.3103911 1.3123028 1.4842424 1.4861788 1.5251924 1.5293557 1.5903078 1.6124746 1.6334012 1.6395040 1.7248415 1.7371442 1.8364321 1.8548096 1.8751249 1.8872008 1.9070986 1.9235314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48536 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252570 -3.2446524 -3.2446518 -3.2397149 -3.2397141 -3.2142303 -3.2142288 -1.9876126 -1.9876013 -1.9837241 -1.9837126 -1.9834608 -1.9834572 -1.9814698 -1.9814507 -1.9778764 -1.9778624 -1.9775964 -1.9775756 -1.9771331 -1.9771230 -1.9766328 -1.9766235 -1.9745924 -1.9745441 -1.9731541 -1.9731315 -0.3707728 -0.3636150 -0.1273828 -0.1272452 0.1856757 0.1915400 0.3531529 0.3618177 0.4429948 0.4533081 0.5252251 0.5259800 0.5469623 0.5469939 0.6050813 0.6057918 0.6064298 0.6065804 0.7985367 0.8075503 0.8346674 0.8457953 0.8844857 0.8920071 1.1078317 1.1090748 1.2895999 1.2899361 1.3103456 1.3124106 1.4841627 1.4862625 1.5249775 1.5294665 1.5894468 1.6134346 1.6331582 1.6397698 1.7243169 1.7376444 1.8356817 1.8555900 1.8745041 1.8874533 1.9066325 1.9243185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48423 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252570 -3.2446524 -3.2446518 -3.2397149 -3.2397140 -3.2142304 -3.2142287 -1.9876131 -1.9876008 -1.9837250 -1.9837117 -1.9834609 -1.9834571 -1.9814703 -1.9814502 -1.9778770 -1.9778617 -1.9775958 -1.9775763 -1.9771335 -1.9771225 -1.9766336 -1.9766229 -1.9745934 -1.9745431 -1.9731550 -1.9731306 -0.3710417 -0.3633334 -0.1273944 -0.1272459 0.1854666 0.1917819 0.3527997 0.3621305 0.4426053 0.4537109 0.5251905 0.5260030 0.5469606 0.5469944 0.6050469 0.6058130 0.6064256 0.6065887 0.7982000 0.8078995 0.8342757 0.8462494 0.8841977 0.8922972 1.1077838 1.1091224 1.2895623 1.2899289 1.3103032 1.3125203 1.4840829 1.4863465 1.5247604 1.5295700 1.5885935 1.6143960 1.6329160 1.6400365 1.7237914 1.7381435 1.8349324 1.8563715 1.8738790 1.8876660 1.9062020 1.9251099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48311 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252570 -3.2446524 -3.2446518 -3.2397150 -3.2397140 -3.2142305 -3.2142287 -1.9876136 -1.9876003 -1.9837259 -1.9837109 -1.9834611 -1.9834570 -1.9814708 -1.9814497 -1.9778776 -1.9778611 -1.9775952 -1.9775770 -1.9771339 -1.9771221 -1.9766344 -1.9766223 -1.9745945 -1.9745420 -1.9731558 -1.9731297 -0.3713101 -0.3630514 -0.1274065 -0.1272470 0.1852586 0.1920249 0.3524451 0.3624417 0.4422164 0.4541141 0.5251556 0.5260255 0.5469588 0.5469950 0.6050120 0.6058338 0.6064215 0.6065971 0.7978643 0.8082480 0.8338879 0.8467049 0.8839100 0.8925874 1.1077358 1.1091700 1.2895226 1.2899205 1.3102640 1.3126317 1.4840030 1.4864309 1.5245414 1.5296658 1.5877483 1.6153585 1.6326747 1.6403041 1.7232650 1.7386416 1.8341845 1.8571542 1.8732499 1.8878357 1.9058100 1.9259051 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48198 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252570 -3.2446524 -3.2446518 -3.2397150 -3.2397140 -3.2142305 -3.2142286 -1.9876140 -1.9875998 -1.9837267 -1.9837100 -1.9834612 -1.9834569 -1.9814713 -1.9814492 -1.9778782 -1.9778605 -1.9775946 -1.9775777 -1.9771344 -1.9771216 -1.9766352 -1.9766217 -1.9745956 -1.9745409 -1.9731567 -1.9731288 -0.3715780 -0.3627690 -0.1274190 -0.1272485 0.1850519 0.1922692 0.3520892 0.3627513 0.4418281 0.4545177 0.5251203 0.5260476 0.5469570 0.5469955 0.6049764 0.6058542 0.6064175 0.6066056 0.7975297 0.8085955 0.8335042 0.8471618 0.8836223 0.8928776 1.1076879 1.1092175 1.2894809 1.2899111 1.3102280 1.3127448 1.4839229 1.4865156 1.5243205 1.5297536 1.5869117 1.6163222 1.6324343 1.6405727 1.7227378 1.7391387 1.8334378 1.8579380 1.8726172 1.8879591 1.9054596 1.9267042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 851.767 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48086 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252570 -3.2446524 -3.2446518 -3.2397150 -3.2397140 -3.2142306 -3.2142286 -1.9876145 -1.9875993 -1.9837276 -1.9837091 -1.9834613 -1.9834568 -1.9814718 -1.9814486 -1.9778787 -1.9778599 -1.9775939 -1.9775784 -1.9771348 -1.9771211 -1.9766359 -1.9766212 -1.9745967 -1.9745399 -1.9731576 -1.9731279 -0.3718454 -0.3624861 -0.1274321 -0.1272505 0.1848464 0.1925147 0.3517318 0.3630594 0.4414404 0.4549216 0.5250846 0.5260692 0.5469552 0.5469959 0.6049402 0.6058742 0.6064137 0.6066143 0.7971961 0.8089418 0.8331248 0.8476201 0.8833348 0.8931679 1.1076400 1.1092650 1.2894369 1.2899005 1.3101953 1.3128594 1.4838425 1.4866008 1.5240977 1.5298330 1.5860842 1.6172868 1.6321948 1.6408421 1.7222096 1.7396346 1.8326924 1.8587229 1.8719810 1.8880335 1.9051532 1.9275070 1.9998797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 851.767 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47973 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252570 -3.2446524 -3.2446518 -3.2397150 -3.2397139 -3.2142306 -3.2142285 -1.9876150 -1.9875988 -1.9837285 -1.9837083 -1.9834615 -1.9834567 -1.9814723 -1.9814481 -1.9778793 -1.9778592 -1.9775933 -1.9775791 -1.9771352 -1.9771206 -1.9766367 -1.9766206 -1.9745978 -1.9745388 -1.9731584 -1.9731270 -0.3721124 -0.3622027 -0.1274456 -0.1272529 0.1846422 0.1927614 0.3513731 0.3633659 0.4410532 0.4553258 0.5250485 0.5260903 0.5469533 0.5469963 0.6049034 0.6058939 0.6064101 0.6066232 0.7968636 0.8092868 0.8327499 0.8480796 0.8830474 0.8934582 1.1075920 1.1093125 1.2893909 1.2898889 1.3101658 1.3129756 1.4837618 1.4866863 1.5238733 1.5299035 1.5852661 1.6182522 1.6319561 1.6411126 1.7216807 1.7401295 1.8319483 1.8595089 1.8713415 1.8880565 1.9048929 1.9283132 1.9991550 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47860 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252569 -3.2446524 -3.2446518 -3.2397151 -3.2397139 -3.2142307 -3.2142285 -1.9876155 -1.9875983 -1.9837294 -1.9837074 -1.9834616 -1.9834566 -1.9814728 -1.9814476 -1.9778799 -1.9778586 -1.9775927 -1.9775798 -1.9771357 -1.9771202 -1.9766375 -1.9766200 -1.9745989 -1.9745377 -1.9731593 -1.9731260 -0.3723788 -0.3619189 -0.1274597 -0.1272557 0.1844391 0.1930093 0.3510130 0.3636708 0.4406667 0.4557304 0.5250120 0.5261109 0.5469514 0.5469967 0.6048660 0.6059132 0.6064065 0.6066322 0.7965322 0.8096301 0.8323799 0.8485404 0.8827602 0.8937485 1.1075441 1.1093600 1.2893426 1.2898763 1.3101396 1.3130933 1.4836809 1.4867722 1.5236471 1.5299648 1.5844580 1.6192183 1.6317183 1.6413840 1.7211508 1.7406234 1.8312055 1.8602960 1.8706991 1.8880267 1.9046799 1.9291228 1.9984309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 851.767 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47748 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252569 -3.2446524 -3.2446519 -3.2397151 -3.2397139 -3.2142307 -3.2142284 -1.9876159 -1.9875978 -1.9837302 -1.9837066 -1.9834617 -1.9834565 -1.9814733 -1.9814471 -1.9778805 -1.9778580 -1.9775921 -1.9775805 -1.9771361 -1.9771197 -1.9766383 -1.9766194 -1.9746000 -1.9745367 -1.9731601 -1.9731251 -0.3726448 -0.3616347 -0.1274743 -0.1272589 0.1842373 0.1932584 0.3506516 0.3639741 0.4402807 0.4561353 0.5249752 0.5261311 0.5469494 0.5469970 0.6048280 0.6059321 0.6064032 0.6066414 0.7962019 0.8099716 0.8320151 0.8490024 0.8824731 0.8940388 1.1074962 1.1094074 1.2892922 1.2898627 1.3101168 1.3132125 1.4835996 1.4868585 1.5234194 1.5300164 1.5836603 1.6201850 1.6314814 1.6416563 1.7206202 1.7411161 1.8304640 1.8610841 1.8700539 1.8879432 1.9045148 1.9299357 1.9977075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47635 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252569 -3.2446524 -3.2446519 -3.2397151 -3.2397138 -3.2142308 -3.2142284 -1.9876164 -1.9875973 -1.9837311 -1.9837057 -1.9834618 -1.9834564 -1.9814739 -1.9814466 -1.9778811 -1.9778574 -1.9775915 -1.9775812 -1.9771365 -1.9771192 -1.9766391 -1.9766188 -1.9746011 -1.9745356 -1.9731610 -1.9731242 -0.3729102 -0.3613500 -0.1274893 -0.1272625 0.1840366 0.1935087 0.3502888 0.3642758 0.4398953 0.4565405 0.5249380 0.5261507 0.5469474 0.5469973 0.6047894 0.6059507 0.6063999 0.6066507 0.7958727 0.8103107 0.8316558 0.8494657 0.8821861 0.8943292 1.1074483 1.1094548 1.2892396 1.2898481 1.3100974 1.3133330 1.4835179 1.4869453 1.5231903 1.5300579 1.5828736 1.6211521 1.6312453 1.6419295 1.7200887 1.7416078 1.8297238 1.8618734 1.8694062 1.8878063 1.9043971 1.9307518 1.9969849 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47523 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252569 -3.2446524 -3.2446519 -3.2397152 -3.2397138 -3.2142308 -3.2142283 -1.9876168 -1.9875968 -1.9837319 -1.9837048 -1.9834620 -1.9834563 -1.9814744 -1.9814461 -1.9778816 -1.9778567 -1.9775908 -1.9775819 -1.9771369 -1.9771187 -1.9766399 -1.9766182 -1.9746022 -1.9745345 -1.9731619 -1.9731233 -0.3731752 -0.3610649 -0.1275049 -0.1272665 0.1838372 0.1937602 0.3499247 0.3645760 0.4395105 0.4569461 0.5249004 0.5261699 0.5469453 0.5469975 0.6047501 0.6059689 0.6063968 0.6066602 0.7955446 0.8106473 0.8313023 0.8499300 0.8818993 0.8946195 1.1074004 1.1095021 1.2891848 1.2898327 1.3100813 1.3134548 1.4834358 1.4870324 1.5229597 1.5300888 1.5820984 1.6221196 1.6310101 1.6422037 1.7195564 1.7420983 1.8289849 1.8626638 1.8687560 1.8876173 1.9043251 1.9315709 1.9962630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47410 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252569 -3.2446523 -3.2446519 -3.2397152 -3.2397138 -3.2142309 -3.2142283 -1.9876173 -1.9875963 -1.9837328 -1.9837040 -1.9834621 -1.9834562 -1.9814749 -1.9814456 -1.9778822 -1.9778561 -1.9775902 -1.9775826 -1.9771373 -1.9771182 -1.9766407 -1.9766177 -1.9746033 -1.9745335 -1.9731627 -1.9731224 -0.3734397 -0.3607793 -0.1275209 -0.1272709 0.1836391 0.1940129 0.3495592 0.3648746 0.4391263 0.4573519 0.5248624 0.5261886 0.5469432 0.5469977 0.6047101 0.6059868 0.6063939 0.6066698 0.7952177 0.8109809 0.8309552 0.8503955 0.8816126 0.8949099 1.1073525 1.1095495 1.2891278 1.2898163 1.3100686 1.3135780 1.4833532 1.4871199 1.5227277 1.5301087 1.5813352 1.6230873 1.6307757 1.6424789 1.7190232 1.7425878 1.8282473 1.8634553 1.8681035 1.8873781 1.9042967 1.9323929 1.9955418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47297 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252569 -3.2446523 -3.2446519 -3.2397152 -3.2397137 -3.2142309 -3.2142282 -1.9876178 -1.9875958 -1.9837337 -1.9837031 -1.9834622 -1.9834561 -1.9814754 -1.9814450 -1.9778828 -1.9778555 -1.9775896 -1.9775833 -1.9771378 -1.9771177 -1.9766415 -1.9766171 -1.9746043 -1.9745324 -1.9731635 -1.9731214 -0.3737037 -0.3604933 -0.1275375 -0.1272757 0.1834421 0.1942668 0.3491925 0.3651716 0.4387428 0.4577579 0.5248241 0.5262067 0.5469410 0.5469979 0.6046695 0.6060044 0.6063911 0.6066796 0.7948919 0.8113111 0.8306148 0.8508621 0.8813261 0.8952003 1.1073046 1.1095968 1.2890686 1.2897991 1.3100594 1.3137024 1.4832701 1.4872079 1.5224945 1.5301170 1.5805846 1.6240551 1.6305422 1.6427550 1.7184893 1.7430762 1.8275110 1.8642478 1.8674491 1.8870915 1.9043087 1.9332179 1.9948213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47185 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252569 -3.2446524 -3.2446523 -3.2397154 -3.2397139 -3.2142310 -3.2142300 -1.9876239 -1.9876016 -1.9837374 -1.9837068 -1.9834644 -1.9834631 -1.9814770 -1.9814488 -1.9778851 -1.9778619 -1.9776110 -1.9775956 -1.9771545 -1.9771424 -1.9766510 -1.9766178 -1.9746191 -1.9745552 -1.9731691 -1.9731257 -0.3739672 -0.3602069 -0.1275546 -0.1272810 0.1832463 0.1945219 0.3488244 0.3654647 0.4383580 0.4581641 0.5247847 0.5262235 0.5469379 0.5469965 0.6046217 0.6060211 0.6063829 0.6066895 0.7945641 0.8116320 0.8302773 0.8513298 0.8810398 0.8954894 1.1072568 1.1096438 1.2890072 1.2897799 1.3100532 1.3138274 1.4831863 1.4872963 1.5222584 1.5301106 1.5798442 1.6250216 1.6303082 1.6430319 1.7179545 1.7435634 1.8267760 1.8650402 1.8667873 1.8867585 1.9043570 1.9340382 1.9941015 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47072 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252569 -3.2446524 -3.2446523 -3.2397155 -3.2397139 -3.2142311 -3.2142299 -1.9876244 -1.9876011 -1.9837383 -1.9837059 -1.9834644 -1.9834632 -1.9814775 -1.9814483 -1.9778857 -1.9778613 -1.9776104 -1.9775963 -1.9771550 -1.9771419 -1.9766518 -1.9766172 -1.9746202 -1.9745542 -1.9731699 -1.9731248 -0.3742302 -0.3599200 -0.1275722 -0.1272866 0.1830518 0.1947781 0.3484551 0.3657585 0.4379756 0.4585707 0.5247457 0.5262407 0.5469357 0.5469966 0.6045798 0.6060380 0.6063804 0.6066995 0.7942407 0.8119536 0.8299522 0.8517984 0.8807536 0.8957797 1.1072089 1.1096910 1.2889436 1.2897611 1.3100508 1.3139540 1.4831020 1.4873852 1.5220228 1.5300944 1.5791205 1.6259894 1.6300764 1.6433099 1.7174190 1.7440495 1.8260424 1.8658348 1.8661291 1.8863872 1.9044389 1.9348687 1.9933825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46959 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252569 -3.2446524 -3.2446523 -3.2397155 -3.2397139 -3.2142311 -3.2142299 -1.9876249 -1.9876007 -1.9837392 -1.9837051 -1.9834643 -1.9834633 -1.9814780 -1.9814478 -1.9778862 -1.9778607 -1.9776098 -1.9775970 -1.9771555 -1.9771414 -1.9766527 -1.9766167 -1.9746213 -1.9745533 -1.9731708 -1.9731238 -0.3744927 -0.3596327 -0.1275903 -0.1272925 0.1828585 0.1950356 0.3480844 0.3660507 0.4375938 0.4589775 0.5247063 0.5262573 0.5469334 0.5469966 0.6045372 0.6060546 0.6063780 0.6067098 0.7939184 0.8122699 0.8296357 0.8522681 0.8804676 0.8960701 1.1071611 1.1097382 1.2888777 1.2897414 1.3100519 1.3140818 1.4830170 1.4874744 1.5217861 1.5300651 1.5784111 1.6269570 1.6298455 1.6435889 1.7168827 1.7445346 1.8253101 1.8654693 1.8666305 1.8859792 1.9045497 1.9357019 1.9926643 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46847 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252568 -3.2446524 -3.2446523 -3.2397155 -3.2397139 -3.2142312 -3.2142298 -1.9876254 -1.9876002 -1.9837400 -1.9837042 -1.9834642 -1.9834634 -1.9814786 -1.9814473 -1.9778868 -1.9778602 -1.9776092 -1.9775978 -1.9771559 -1.9771409 -1.9766535 -1.9766161 -1.9746224 -1.9745524 -1.9731716 -1.9731229 -0.3747546 -0.3593450 -0.1276090 -0.1272989 0.1826664 0.1952943 0.3477125 0.3663413 0.4372127 0.4593846 0.5246665 0.5262735 0.5469311 0.5469966 0.6044939 0.6060709 0.6063757 0.6067202 0.7935973 0.8125804 0.8293286 0.8527387 0.8801817 0.8963605 1.1071133 1.1097853 1.2888097 1.2897210 1.3100565 1.3142105 1.4829312 1.4875642 1.5215484 1.5300223 1.5777165 1.6279244 1.6296154 1.6438688 1.7163456 1.7450185 1.8245792 1.8648080 1.8674273 1.8855380 1.9046853 1.9365376 1.9919468 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46734 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252568 -3.2446524 -3.2446523 -3.2397156 -3.2397138 -3.2142312 -3.2142298 -1.9876259 -1.9875997 -1.9837409 -1.9837033 -1.9834641 -1.9834636 -1.9814791 -1.9814468 -1.9778874 -1.9778596 -1.9776086 -1.9775985 -1.9771564 -1.9771403 -1.9766544 -1.9766155 -1.9746235 -1.9745514 -1.9731725 -1.9731220 -0.3750161 -0.3590568 -0.1276281 -0.1273057 0.1824755 0.1955541 0.3473394 0.3666303 0.4368321 0.4597918 0.5246265 0.5262892 0.5469287 0.5469966 0.6044499 0.6060869 0.6063736 0.6067307 0.7932774 0.8128842 0.8290316 0.8532103 0.8798960 0.8966509 1.1070654 1.1098324 1.2887395 1.2896999 1.3100646 1.3143403 1.4828446 1.4876543 1.5213097 1.5299656 1.5770374 1.6288914 1.6293861 1.6441497 1.7158078 1.7455013 1.8238496 1.8641454 1.8682251 1.8850674 1.9048419 1.9373759 1.9912301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46622 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252568 -3.2446524 -3.2446523 -3.2397156 -3.2397138 -3.2142313 -3.2142297 -1.9876264 -1.9875992 -1.9837418 -1.9837025 -1.9834640 -1.9834637 -1.9814796 -1.9814463 -1.9778879 -1.9778590 -1.9776081 -1.9775992 -1.9771569 -1.9771398 -1.9766552 -1.9766150 -1.9746246 -1.9745505 -1.9731733 -1.9731211 -0.3752771 -0.3587682 -0.1276478 -0.1273128 0.1822859 0.1958152 0.3469650 0.3669177 0.4364522 0.4601993 0.5245860 0.5263043 0.5469263 0.5469965 0.6044052 0.6061026 0.6063717 0.6067414 0.7929588 0.8131803 0.8287457 0.8536828 0.8796105 0.8969413 1.1070176 1.1098795 1.2886671 1.2896781 1.3100762 1.3144709 1.4827572 1.4877449 1.5210701 1.5298943 1.5763743 1.6291577 1.6298579 1.6444315 1.7152692 1.7459829 1.8231214 1.8634816 1.8690240 1.8845705 1.9050158 1.9382166 1.9905142 1.9999796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46509 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252568 -3.2446524 -3.2446523 -3.2397156 -3.2397138 -3.2142313 -3.2142297 -1.9876268 -1.9875987 -1.9837426 -1.9837016 -1.9834639 -1.9834638 -1.9814801 -1.9814458 -1.9778885 -1.9778584 -1.9776075 -1.9775999 -1.9771573 -1.9771393 -1.9766561 -1.9766144 -1.9746257 -1.9745495 -1.9731741 -1.9731201 -0.3755375 -0.3584792 -0.1276680 -0.1273203 0.1820974 0.1960774 0.3465894 0.3672036 0.4360728 0.4606069 0.5245452 0.5263189 0.5469239 0.5469964 0.6043598 0.6061180 0.6063699 0.6067523 0.7926413 0.8134679 0.8284719 0.8541561 0.8793252 0.8972316 1.1069699 1.1099265 1.2885925 1.2896556 1.3100912 1.3146024 1.4826688 1.4878360 1.5208297 1.5298080 1.5757279 1.6289301 1.6308238 1.6447143 1.7147299 1.7464635 1.8223945 1.8628166 1.8698239 1.8840506 1.9052035 1.9390598 1.9897990 1.9994109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46396 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252568 -3.2446524 -3.2446523 -3.2397156 -3.2397137 -3.2142314 -3.2142296 -1.9876273 -1.9875982 -1.9837435 -1.9837008 -1.9834639 -1.9834637 -1.9814806 -1.9814453 -1.9778891 -1.9778578 -1.9776069 -1.9776007 -1.9771578 -1.9771388 -1.9766569 -1.9766139 -1.9746268 -1.9745486 -1.9731750 -1.9731192 -0.3757975 -0.3581897 -0.1276888 -0.1273282 0.1819102 0.1963408 0.3462125 0.3674878 0.4356941 0.4610147 0.5245041 0.5263330 0.5469214 0.5469962 0.6043137 0.6061332 0.6063682 0.6067633 0.7923250 0.8137457 0.8282114 0.8546303 0.8790400 0.8975220 1.1069221 1.1099735 1.2885158 1.2896324 1.3101098 1.3147348 1.4825794 1.4879275 1.5205884 1.5297063 1.5750986 1.6287034 1.6317891 1.6449980 1.7141898 1.7469428 1.8216691 1.8621507 1.8706248 1.8835102 1.9054021 1.9399053 1.9890846 1.9988538 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46284 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252567 -3.2446524 -3.2446523 -3.2397157 -3.2397137 -3.2142314 -3.2142296 -1.9876278 -1.9875977 -1.9837444 -1.9836999 -1.9834640 -1.9834636 -1.9814811 -1.9814448 -1.9778896 -1.9778572 -1.9776063 -1.9776014 -1.9771582 -1.9771383 -1.9766578 -1.9766133 -1.9746278 -1.9745477 -1.9731758 -1.9731182 -0.3760570 -0.3578998 -0.1277101 -0.1273365 0.1817242 0.1966054 0.3458344 0.3677705 0.4353160 0.4614226 0.5244626 0.5263466 0.5469188 0.5469960 0.6042669 0.6061480 0.6063666 0.6067744 0.7920100 0.8140126 0.8279655 0.8551053 0.8787550 0.8978123 1.1068744 1.1100205 1.2884369 1.2896086 1.3101318 1.3148680 1.4824889 1.4880195 1.5203464 1.5295887 1.5744870 1.6284774 1.6327537 1.6452828 1.7136490 1.7474211 1.8209449 1.8614839 1.8714268 1.8829521 1.9056085 1.9407532 1.9883709 1.9983086 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46171 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252567 -3.2446524 -3.2446522 -3.2397157 -3.2397137 -3.2142315 -3.2142296 -1.9876283 -1.9875972 -1.9837452 -1.9836991 -1.9834641 -1.9834635 -1.9814816 -1.9814443 -1.9778902 -1.9778566 -1.9776057 -1.9776021 -1.9771587 -1.9771378 -1.9766587 -1.9766128 -1.9746289 -1.9745467 -1.9731766 -1.9731173 -0.3763159 -0.3576095 -0.1277318 -0.1273451 0.1815394 0.1968712 0.3454551 0.3680516 0.4349385 0.4618306 0.5244208 0.5263596 0.5469162 0.5469958 0.6042193 0.6061626 0.6063652 0.6067857 0.7916962 0.8142670 0.8277355 0.8555811 0.8784702 0.8981026 1.1068267 1.1100673 1.2883559 1.2895842 1.3101574 1.3150018 1.4823973 1.4881119 1.5201036 1.5294547 1.5738937 1.6282524 1.6337174 1.6455684 1.7131075 1.7478982 1.8202222 1.8608163 1.8722298 1.8823783 1.9058203 1.9416034 1.9876581 1.9977757 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46059 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252567 -3.2446525 -3.2446522 -3.2397157 -3.2397137 -3.2142315 -3.2142295 -1.9876288 -1.9875967 -1.9837461 -1.9836982 -1.9834643 -1.9834634 -1.9814822 -1.9814438 -1.9778907 -1.9778561 -1.9776051 -1.9776028 -1.9771591 -1.9771372 -1.9766595 -1.9766123 -1.9746300 -1.9745458 -1.9731775 -1.9731164 -0.3765743 -0.3573188 -0.1277542 -0.1273541 0.1813558 0.1971382 0.3450747 0.3683310 0.4345616 0.4622388 0.5243787 0.5263721 0.5469136 0.5469955 0.6041710 0.6061769 0.6063639 0.6067972 0.7913836 0.8145077 0.8275230 0.8560577 0.8781856 0.8983928 1.1067790 1.1101142 1.2882728 1.2895592 1.3101864 1.3151364 1.4823044 1.4882048 1.5198602 1.5293040 1.5733192 1.6280281 1.6346802 1.6458551 1.7125653 1.7483741 1.8195008 1.8601481 1.8730338 1.8817908 1.9060351 1.9424558 1.9869460 1.9972553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45946 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252567 -3.2446525 -3.2446522 -3.2397158 -3.2397136 -3.2142316 -3.2142295 -1.9876293 -1.9875962 -1.9837470 -1.9836973 -1.9834644 -1.9834633 -1.9814827 -1.9814433 -1.9778913 -1.9778555 -1.9776045 -1.9776035 -1.9771595 -1.9771367 -1.9766604 -1.9766117 -1.9746311 -1.9745448 -1.9731783 -1.9731154 -0.3768323 -0.3570277 -0.1277771 -0.1273635 0.1811735 0.1974064 0.3446930 0.3686089 0.4341853 0.4626471 0.5243363 0.5263841 0.5469110 0.5469951 0.6041220 0.6061910 0.6063628 0.6068088 0.7910723 0.8147329 0.8273295 0.8565350 0.8779012 0.8986831 1.1067313 1.1101610 1.2881877 1.2895336 1.3102189 1.3152716 1.4822102 1.4882981 1.5196161 1.5291363 1.5727639 1.6278047 1.6356420 1.6461427 1.7120225 1.7488489 1.8187809 1.8594793 1.8738388 1.8811913 1.9062508 1.9433104 1.9862347 1.9967478 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45833 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252567 -3.2446525 -3.2446522 -3.2397158 -3.2397136 -3.2142316 -3.2142294 -1.9876297 -1.9875957 -1.9837478 -1.9836965 -1.9834645 -1.9834632 -1.9814832 -1.9814428 -1.9778919 -1.9778549 -1.9776043 -1.9776040 -1.9771600 -1.9771362 -1.9766613 -1.9766112 -1.9746322 -1.9745439 -1.9731791 -1.9731145 -0.3770897 -0.3567361 -0.1278005 -0.1273732 0.1809923 0.1976757 0.3443102 0.3688852 0.4338096 0.4630555 0.5242935 0.5263955 0.5469082 0.5469948 0.6040722 0.6062048 0.6063618 0.6068206 0.7907622 0.8149410 0.8271568 0.8570130 0.8776170 0.8989733 1.1066837 1.1102078 1.2881004 1.2895075 1.3102548 1.3154075 1.4821145 1.4883919 1.5193715 1.5289511 1.5722282 1.6275820 1.6366028 1.6464312 1.7114789 1.7493226 1.8180623 1.8588101 1.8746448 1.8805814 1.9064656 1.9441672 1.9855243 1.9962535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45721 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252567 -3.2446525 -3.2446522 -3.2397158 -3.2397136 -3.2142317 -3.2142294 -1.9876302 -1.9875953 -1.9837487 -1.9836956 -1.9834646 -1.9834631 -1.9814837 -1.9814423 -1.9778924 -1.9778543 -1.9776050 -1.9776034 -1.9771604 -1.9771357 -1.9766621 -1.9766106 -1.9746333 -1.9745430 -1.9731799 -1.9731135 -0.3773466 -0.3564441 -0.1278244 -0.1273834 0.1808124 0.1979462 0.3439263 0.3691599 0.4334345 0.4634639 0.5242503 0.5264064 0.5469055 0.5469944 0.6040216 0.6062183 0.6063610 0.6068325 0.7904534 0.8151304 0.8270065 0.8574916 0.8773330 0.8992634 1.1066360 1.1102545 1.2880111 1.2894808 1.3102942 1.3155438 1.4820174 1.4884861 1.5191263 1.5287481 1.5717126 1.6273602 1.6375623 1.6467208 1.7109347 1.7497950 1.8173451 1.8581405 1.8754518 1.8799623 1.9066778 1.9450261 1.9848146 1.9957728 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45608 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252566 -3.2446525 -3.2446522 -3.2397159 -3.2397135 -3.2142317 -3.2142293 -1.9876307 -1.9875948 -1.9837495 -1.9836948 -1.9834647 -1.9834630 -1.9814842 -1.9814418 -1.9778930 -1.9778537 -1.9776057 -1.9776028 -1.9771608 -1.9771351 -1.9766630 -1.9766101 -1.9746344 -1.9745420 -1.9731807 -1.9731126 -0.3776030 -0.3561517 -0.1278489 -0.1273938 0.1806337 0.1982179 0.3435412 0.3694331 0.4330601 0.4638724 0.5242069 0.5264167 0.5469027 0.5469939 0.6039703 0.6062316 0.6063602 0.6068446 0.7901459 0.8152993 0.8268805 0.8579710 0.8770491 0.8995536 1.1065884 1.1103012 1.2879198 1.2894536 1.3103371 1.3156807 1.4819186 1.4885808 1.5188806 1.5285273 1.5712174 1.6271392 1.6385206 1.6470113 1.7103898 1.7502663 1.8166293 1.8574706 1.8762598 1.8793353 1.9068859 1.9458872 1.9841058 1.9953059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45495 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252566 -3.2446525 -3.2446522 -3.2397159 -3.2397135 -3.2142318 -3.2142293 -1.9876312 -1.9875943 -1.9837504 -1.9836939 -1.9834648 -1.9834629 -1.9814847 -1.9814413 -1.9778935 -1.9778531 -1.9776064 -1.9776022 -1.9771613 -1.9771346 -1.9766639 -1.9766096 -1.9746355 -1.9745411 -1.9731815 -1.9731116 -0.3778588 -0.3558589 -0.1278739 -0.1274046 0.1804562 0.1984908 0.3431550 0.3697046 0.4326862 0.4642810 0.5241631 0.5264265 0.5468998 0.5469935 0.6039182 0.6062447 0.6063597 0.6068568 0.7898395 0.8154461 0.8267802 0.8584510 0.8767655 0.8998436 1.1065409 1.1103478 1.2878265 1.2894258 1.3103834 1.3158181 1.4818181 1.4886760 1.5186345 1.5282884 1.5707430 1.6269191 1.6394776 1.6473027 1.7098443 1.7507364 1.8159150 1.8568005 1.8770688 1.8787013 1.9070884 1.9467503 1.9833977 1.9948532 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45383 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252566 -3.2446525 -3.2446522 -3.2397159 -3.2397135 -3.2142318 -3.2142292 -1.9876317 -1.9875938 -1.9837513 -1.9836930 -1.9834649 -1.9834628 -1.9814852 -1.9814408 -1.9778941 -1.9778525 -1.9776071 -1.9776016 -1.9771617 -1.9771340 -1.9766648 -1.9766091 -1.9746366 -1.9745402 -1.9731823 -1.9731107 -0.3781142 -0.3555657 -0.1278995 -0.1274158 0.1802799 0.1987649 0.3427677 0.3699746 0.4323130 0.4646895 0.5241191 0.5264357 0.5468970 0.5469930 0.6038654 0.6062575 0.6063592 0.6068692 0.7895345 0.8155694 0.8267073 0.8589316 0.8764821 0.9001337 1.1064933 1.1103944 1.2877312 1.2893976 1.3104331 1.3159558 1.4817158 1.4887716 1.5183879 1.5280312 1.5702895 1.6266997 1.6404332 1.6475952 1.7092981 1.7512054 1.8152020 1.8561304 1.8778788 1.8780613 1.9072842 1.9476154 1.9826905 1.9944149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45270 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252566 -3.2446525 -3.2446522 -3.2397159 -3.2397135 -3.2142319 -3.2142292 -1.9876321 -1.9875933 -1.9837521 -1.9836922 -1.9834650 -1.9834627 -1.9814858 -1.9814403 -1.9778946 -1.9778519 -1.9776078 -1.9776010 -1.9771621 -1.9771335 -1.9766657 -1.9766086 -1.9746377 -1.9745393 -1.9731832 -1.9731097 -0.3783690 -0.3552721 -0.1279256 -0.1274273 0.1801048 0.1990401 0.3423792 0.3702429 0.4319403 0.4650981 0.5240747 0.5264443 0.5468940 0.5469924 0.6038117 0.6062701 0.6063589 0.6068817 0.7892307 0.8156679 0.8266629 0.8594127 0.8761989 0.9004236 1.1064458 1.1104409 1.2876340 1.2893689 1.3104863 1.3160940 1.4816116 1.4888676 1.5181410 1.5277558 1.5698572 1.6264811 1.6413872 1.6478886 1.7087513 1.7516731 1.8144905 1.8554602 1.8774160 1.8786897 1.9074721 1.9484826 1.9819841 1.9939914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45158 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252566 -3.2446525 -3.2446522 -3.2397160 -3.2397134 -3.2142319 -3.2142291 -1.9876326 -1.9875928 -1.9837530 -1.9836913 -1.9834651 -1.9834626 -1.9814863 -1.9814398 -1.9778952 -1.9778513 -1.9776085 -1.9776004 -1.9771625 -1.9771330 -1.9766665 -1.9766080 -1.9746388 -1.9745383 -1.9731840 -1.9731087 -0.3786234 -0.3549780 -0.1279523 -0.1274392 0.1799310 0.1993165 0.3419897 0.3705097 0.4315683 0.4655067 0.5240300 0.5264524 0.5468911 0.5469918 0.6037573 0.6062825 0.6063587 0.6068944 0.7889282 0.8157408 0.8266479 0.8598945 0.8759159 0.9007136 1.1063984 1.1104874 1.2875348 1.2893397 1.3105428 1.3162325 1.4815053 1.4889641 1.5178937 1.5274621 1.5694461 1.6262634 1.6423397 1.6481830 1.7082040 1.7521397 1.8137804 1.8547901 1.8767662 1.8795017 1.9076511 1.9493517 1.9812785 1.9935830 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45045 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252566 -3.2446525 -3.2446521 -3.2397160 -3.2397134 -3.2142320 -3.2142291 -1.9876331 -1.9875923 -1.9837538 -1.9836905 -1.9834652 -1.9834624 -1.9814868 -1.9814393 -1.9778957 -1.9778507 -1.9776092 -1.9775998 -1.9771630 -1.9771324 -1.9766674 -1.9766075 -1.9746399 -1.9745374 -1.9731848 -1.9731078 -0.3788772 -0.3546836 -0.1279796 -0.1274514 0.1797583 0.1995941 0.3415991 0.3707750 0.4311968 0.4659152 0.5239850 0.5264599 0.5468880 0.5469912 0.6037021 0.6062947 0.6063587 0.6069072 0.7886270 0.8157875 0.8266630 0.8603767 0.8756331 0.9010034 1.1063509 1.1105338 1.2874338 1.2893101 1.3106027 1.3163712 1.4813967 1.4890611 1.5176461 1.5271502 1.5690564 1.6260464 1.6432905 1.6484783 1.7076560 1.7526050 1.8130718 1.8541202 1.8761123 1.8803146 1.9078201 1.9502228 1.9805738 1.9931900 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44932 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252565 -3.2446526 -3.2446521 -3.2397160 -3.2397134 -3.2142320 -3.2142291 -1.9876336 -1.9875918 -1.9837547 -1.9836896 -1.9834653 -1.9834623 -1.9814873 -1.9814388 -1.9778963 -1.9778502 -1.9776100 -1.9775993 -1.9771634 -1.9771319 -1.9766683 -1.9766070 -1.9746410 -1.9745365 -1.9731855 -1.9731068 -0.3791305 -0.3543887 -0.1280074 -0.1274640 0.1795869 0.1998729 0.3412075 0.3710386 0.4308260 0.4663237 0.5239396 0.5264669 0.5468850 0.5469905 0.6036460 0.6063066 0.6063588 0.6069202 0.7883270 0.8158080 0.8267082 0.8608595 0.8753505 0.9012932 1.1063035 1.1105802 1.2873310 1.2892800 1.3106659 1.3165103 1.4812859 1.4891585 1.5173982 1.5268204 1.5686881 1.6258303 1.6442396 1.6487747 1.7071074 1.7530692 1.8123645 1.8534505 1.8754551 1.8811284 1.9079785 1.9510958 1.9798698 1.9928125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44820 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252565 -3.2446526 -3.2446521 -3.2397161 -3.2397133 -3.2142321 -3.2142290 -1.9876340 -1.9875913 -1.9837555 -1.9836887 -1.9834654 -1.9834622 -1.9814878 -1.9814383 -1.9778968 -1.9778496 -1.9776107 -1.9775987 -1.9771638 -1.9771313 -1.9766692 -1.9766065 -1.9746421 -1.9745356 -1.9731863 -1.9731059 -0.3793832 -0.3540935 -0.1280357 -0.1274769 0.1794167 0.2001528 0.3408148 0.3713007 0.4304557 0.4667321 0.5238940 0.5264733 0.5468819 0.5469898 0.6035892 0.6063184 0.6063590 0.6069334 0.7880283 0.8158026 0.8267831 0.8613427 0.8750682 0.9015830 1.1062561 1.1106265 1.2872263 1.2892495 1.3107325 1.3166495 1.4811726 1.4892563 1.5171501 1.5264727 1.5683410 1.6256149 1.6451869 1.6490720 1.7065582 1.7535322 1.8116588 1.8527811 1.8747949 1.8819432 1.9081253 1.9519707 1.9791668 1.9924510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44707 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252565 -3.2446526 -3.2446521 -3.2397161 -3.2397133 -3.2142321 -3.2142290 -1.9876345 -1.9875908 -1.9837564 -1.9836879 -1.9834655 -1.9834621 -1.9814883 -1.9814378 -1.9778973 -1.9778490 -1.9776114 -1.9775981 -1.9771642 -1.9771308 -1.9766701 -1.9766060 -1.9746432 -1.9745346 -1.9731871 -1.9731049 -0.3796355 -0.3537978 -0.1280646 -0.1274902 0.1792476 0.2004339 0.3404211 0.3715612 0.4300861 0.4671404 0.5238481 0.5264791 0.5468787 0.5469891 0.6035315 0.6063299 0.6063594 0.6069467 0.7877309 0.8157721 0.8268871 0.8618265 0.8747860 0.9018726 1.1062088 1.1106728 1.2871199 1.2892186 1.3108023 1.3167890 1.4810567 1.4893546 1.5169018 1.5261075 1.5680151 1.6254003 1.6461323 1.6493703 1.7060085 1.7539939 1.8109545 1.8521122 1.8741321 1.8827590 1.9082598 1.9528475 1.9784645 1.9921055 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44595 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252565 -3.2446526 -3.2446521 -3.2397161 -3.2397133 -3.2142322 -3.2142289 -1.9876350 -1.9875903 -1.9837572 -1.9836870 -1.9834656 -1.9834620 -1.9814888 -1.9814373 -1.9778979 -1.9778484 -1.9776121 -1.9775975 -1.9771646 -1.9771302 -1.9766710 -1.9766055 -1.9746443 -1.9745337 -1.9731879 -1.9731039 -0.3798872 -0.3535017 -0.1280941 -0.1275038 0.1790798 0.2007162 0.3400263 0.3718201 0.4297170 0.4675487 0.5238019 0.5264843 0.5468756 0.5469883 0.6034730 0.6063413 0.6063598 0.6069601 0.7874348 0.8157176 0.8270190 0.8623106 0.8745041 0.9021622 1.1061615 1.1107190 1.2870117 1.2891872 1.3108755 1.3169285 1.4809381 1.4894533 1.5166533 1.5257252 1.5677102 1.6251865 1.6470757 1.6496696 1.7054583 1.7544545 1.8102516 1.8514437 1.8734673 1.8835757 1.9083815 1.9537261 1.9777632 1.9917765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44482 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252565 -3.2446526 -3.2446521 -3.2397161 -3.2397133 -3.2142322 -3.2142289 -1.9876354 -1.9875898 -1.9837581 -1.9836862 -1.9834657 -1.9834619 -1.9814893 -1.9814368 -1.9778984 -1.9778478 -1.9776128 -1.9775969 -1.9771650 -1.9771297 -1.9766719 -1.9766050 -1.9746454 -1.9745328 -1.9731887 -1.9731030 -0.3801384 -0.3532052 -0.1281241 -0.1275177 0.1789132 0.2009996 0.3396306 0.3720774 0.4293485 0.4679568 0.5237554 0.5264889 0.5468723 0.5469875 0.6034137 0.6063524 0.6063605 0.6069737 0.7871400 0.8156406 0.8271774 0.8627952 0.8742225 0.9024517 1.1061142 1.1107651 1.2869018 1.2891555 1.3109519 1.3170681 1.4808165 1.4895524 1.5164046 1.5253262 1.5674260 1.6249735 1.6480171 1.6499698 1.7049075 1.7549138 1.8095502 1.8507758 1.8728006 1.8843934 1.9084896 1.9546065 1.9770626 1.9914639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44369 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252565 -3.2446526 -3.2446521 -3.2397162 -3.2397132 -3.2142323 -3.2142288 -1.9876359 -1.9875893 -1.9837589 -1.9836853 -1.9834658 -1.9834617 -1.9814899 -1.9814363 -1.9778990 -1.9778472 -1.9776135 -1.9775963 -1.9771654 -1.9771291 -1.9766728 -1.9766045 -1.9746465 -1.9745319 -1.9731895 -1.9731020 -0.3803891 -0.3529084 -0.1281547 -0.1275319 0.1787478 0.2012842 0.3392339 0.3723332 0.4289807 0.4683648 0.5237086 0.5264930 0.5468691 0.5469866 0.6033535 0.6063612 0.6063634 0.6069875 0.7868464 0.8155426 0.8273607 0.8632802 0.8739410 0.9027412 1.1060670 1.1108112 1.2867902 1.2891233 1.3110316 1.3172078 1.4806918 1.4896520 1.5161559 1.5249110 1.5671623 1.6247612 1.6489563 1.6502710 1.7043561 1.7553719 1.8088503 1.8501085 1.8721323 1.8852119 1.9085836 1.9554888 1.9763629 1.9911682 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44257 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252564 -3.2446526 -3.2446521 -3.2397162 -3.2397132 -3.2142323 -3.2142288 -1.9876364 -1.9875888 -1.9837598 -1.9836844 -1.9834659 -1.9834616 -1.9814904 -1.9814358 -1.9778995 -1.9778466 -1.9776142 -1.9775957 -1.9771658 -1.9771286 -1.9766737 -1.9766040 -1.9746476 -1.9745310 -1.9731902 -1.9731010 -0.3806392 -0.3526111 -0.1281859 -0.1275465 0.1785837 0.2015700 0.3388362 0.3725875 0.4286134 0.4687727 0.5236615 0.5264964 0.5468658 0.5469857 0.6032925 0.6063621 0.6063742 0.6070014 0.7865542 0.8154255 0.8275672 0.8637655 0.8736598 0.9030306 1.1060198 1.1108573 1.2866770 1.2890908 1.3111145 1.3173475 1.4805639 1.4897519 1.5159071 1.5244801 1.5669186 1.6245498 1.6498933 1.6505732 1.7038043 1.7558287 1.8081518 1.8494420 1.8714629 1.8860314 1.9086631 1.9563728 1.9756641 1.9908893 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44144 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252564 -3.2446526 -3.2446521 -3.2397162 -3.2397132 -3.2142324 -3.2142287 -1.9876368 -1.9875883 -1.9837606 -1.9836836 -1.9834660 -1.9834615 -1.9814909 -1.9814353 -1.9779000 -1.9778460 -1.9776149 -1.9775951 -1.9771662 -1.9771280 -1.9766745 -1.9766036 -1.9746487 -1.9745300 -1.9731910 -1.9731001 -0.3808888 -0.3523135 -0.1282176 -0.1275614 0.1784207 0.2018569 0.3384375 0.3728402 0.4282466 0.4691803 0.5236141 0.5264992 0.5468624 0.5469848 0.6032307 0.6063631 0.6063848 0.6070155 0.7862632 0.8152911 0.8277950 0.8642512 0.8733789 0.9033198 1.1059727 1.1109033 1.2865621 1.2890578 1.3112006 1.3174872 1.4804325 1.4898523 1.5156582 1.5240342 1.5666947 1.6243391 1.6508281 1.6508764 1.7032520 1.7562843 1.8074549 1.8487762 1.8707924 1.8868519 1.9087275 1.9572586 1.9749662 1.9906276 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44032 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252564 -3.2446526 -3.2446521 -3.2397163 -3.2397131 -3.2142324 -3.2142287 -1.9876373 -1.9875878 -1.9837614 -1.9836827 -1.9834661 -1.9834614 -1.9814914 -1.9814348 -1.9779006 -1.9778454 -1.9776156 -1.9775945 -1.9771666 -1.9771274 -1.9766754 -1.9766031 -1.9746497 -1.9745291 -1.9731918 -1.9730991 -0.3811379 -0.3520154 -0.1282499 -0.1275766 0.1782589 0.2021450 0.3380379 0.3730913 0.4278805 0.4695878 0.5235664 0.5265015 0.5468590 0.5469839 0.6031680 0.6063643 0.6063952 0.6070297 0.7859736 0.8151411 0.8280425 0.8647373 0.8730981 0.9036090 1.1059256 1.1109492 1.2864457 1.2890245 1.3112899 1.3176268 1.4802975 1.4899531 1.5154094 1.5235739 1.5664900 1.6241292 1.6511806 1.6517604 1.7026991 1.7567387 1.8067594 1.8481113 1.8701211 1.8876732 1.9087764 1.9581461 1.9742691 1.9903830 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43919 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252564 -3.2446526 -3.2446520 -3.2397163 -3.2397131 -3.2142325 -3.2142286 -1.9876378 -1.9875873 -1.9837623 -1.9836818 -1.9834662 -1.9834612 -1.9814919 -1.9814343 -1.9779011 -1.9778448 -1.9776163 -1.9775939 -1.9771670 -1.9771269 -1.9766763 -1.9766026 -1.9746508 -1.9745282 -1.9731925 -1.9730981 -0.3813865 -0.3517170 -0.1282828 -0.1275922 0.1780983 0.2024342 0.3376374 0.3733409 0.4275149 0.4699951 0.5235185 0.5265031 0.5468556 0.5469829 0.6031044 0.6063655 0.6064055 0.6070440 0.7856852 0.8149774 0.8283079 0.8652236 0.8728176 0.9038981 1.1058785 1.1109951 1.2863278 1.2889909 1.3113824 1.3177662 1.4801586 1.4900542 1.5151605 1.5230999 1.5663040 1.6239200 1.6514858 1.6526904 1.7021458 1.7571918 1.8060654 1.8474473 1.8694493 1.8884955 1.9088096 1.9590354 1.9735729 1.9901557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43806 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252564 -3.2446526 -3.2446520 -3.2397163 -3.2397131 -3.2142325 -3.2142286 -1.9876382 -1.9875868 -1.9837631 -1.9836810 -1.9834663 -1.9834611 -1.9814924 -1.9814338 -1.9779016 -1.9778442 -1.9776170 -1.9775933 -1.9771674 -1.9771263 -1.9766772 -1.9766021 -1.9746519 -1.9745273 -1.9731933 -1.9730972 -0.3816345 -0.3514181 -0.1283162 -0.1276081 0.1779389 0.2027246 0.3372359 0.3735889 0.4271500 0.4704021 0.5234703 0.5265041 0.5468521 0.5469818 0.6030400 0.6063669 0.6064156 0.6070586 0.7853981 0.8148015 0.8285895 0.8657102 0.8725374 0.9041871 1.1058315 1.1110409 1.2862084 1.2889568 1.3114779 1.3179056 1.4800157 1.4901558 1.5149118 1.5226130 1.5661363 1.6237116 1.6517919 1.6536178 1.7015921 1.7576437 1.8053729 1.8467843 1.8687770 1.8893187 1.9088266 1.9599263 1.9728775 1.9899458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43694 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252564 -3.2446527 -3.2446520 -3.2397163 -3.2397130 -3.2142326 -3.2142285 -1.9876387 -1.9875863 -1.9837640 -1.9836801 -1.9834664 -1.9834610 -1.9814929 -1.9814333 -1.9779022 -1.9778436 -1.9776177 -1.9775927 -1.9771678 -1.9771258 -1.9766781 -1.9766017 -1.9746530 -1.9745264 -1.9731941 -1.9730962 -0.3818820 -0.3511189 -0.1283503 -0.1276243 0.1777808 0.2030162 0.3368335 0.3738354 0.4267855 0.4708089 0.5234218 0.5265045 0.5468486 0.5469808 0.6029747 0.6063685 0.6064255 0.6070732 0.7851123 0.8146149 0.8288859 0.8661971 0.8722574 0.9044760 1.1057845 1.1110866 1.2860874 1.2889224 1.3115766 1.3180447 1.4798685 1.4902577 1.5146631 1.5221139 1.5659863 1.6235040 1.6520991 1.6545425 1.7010379 1.7580943 1.8046819 1.8461224 1.8681044 1.8901427 1.9088272 1.9608189 1.9721830 1.9897532 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43581 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252563 -3.2446527 -3.2446520 -3.2397164 -3.2397130 -3.2142326 -3.2142285 -1.9876392 -1.9875858 -1.9837648 -1.9836793 -1.9834665 -1.9834609 -1.9814934 -1.9814328 -1.9779027 -1.9778430 -1.9776184 -1.9775922 -1.9771681 -1.9771252 -1.9766791 -1.9766012 -1.9746541 -1.9745255 -1.9731948 -1.9730952 -0.3821290 -0.3508193 -0.1283849 -0.1276408 0.1776238 0.2033089 0.3364303 0.3740803 0.4264217 0.4712155 0.5233730 0.5265043 0.5468450 0.5469797 0.6029085 0.6063701 0.6064353 0.6070880 0.7848278 0.8144192 0.8291957 0.8666842 0.8719777 0.9047648 1.1057376 1.1111323 1.2859651 1.2888876 1.3116783 1.3181836 1.4797168 1.4903600 1.5144145 1.5216035 1.5658534 1.6232971 1.6524072 1.6554647 1.7004833 1.7585436 1.8039925 1.8454617 1.8674318 1.8909677 1.9088111 1.9617132 1.9714895 1.9895781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43468 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252563 -3.2446527 -3.2446520 -3.2397164 -3.2397130 -3.2142327 -3.2142285 -1.9876396 -1.9875853 -1.9837656 -1.9836784 -1.9834666 -1.9834607 -1.9814939 -1.9814323 -1.9779032 -1.9778424 -1.9776191 -1.9775916 -1.9771685 -1.9771246 -1.9766800 -1.9766007 -1.9746552 -1.9745246 -1.9731956 -1.9730942 -0.3823754 -0.3505193 -0.1284200 -0.1276576 0.1774680 0.2036028 0.3360262 0.3743237 0.4260584 0.4716217 0.5233240 0.5265034 0.5468414 0.5469785 0.6028414 0.6063719 0.6064450 0.6071030 0.7845446 0.8142155 0.8295176 0.8671716 0.8716982 0.9050535 1.1056907 1.1111780 1.2858414 1.2888525 1.3117831 1.3183223 1.4795603 1.4904626 1.5141661 1.5210826 1.5657371 1.6230910 1.6527163 1.6563840 1.6999283 1.7589917 1.8033045 1.8448022 1.8667591 1.8917935 1.9087782 1.9626090 1.9707968 1.9894204 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43356 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252563 -3.2446527 -3.2446520 -3.2397164 -3.2397130 -3.2142327 -3.2142284 -1.9876401 -1.9875848 -1.9837665 -1.9836775 -1.9834667 -1.9834606 -1.9814944 -1.9814318 -1.9779038 -1.9778418 -1.9776198 -1.9775910 -1.9771689 -1.9771240 -1.9766809 -1.9766003 -1.9746563 -1.9745236 -1.9731963 -1.9730933 -0.3826213 -0.3502189 -0.1284558 -0.1276747 0.1773135 0.2038978 0.3356212 0.3745656 0.4256957 0.4720276 0.5232747 0.5265019 0.5468378 0.5469773 0.6027735 0.6063738 0.6064545 0.6071181 0.7842627 0.8140050 0.8298505 0.8676591 0.8714190 0.9053421 1.1056439 1.1112235 1.2857163 1.2888170 1.3118909 1.3184606 1.4793988 1.4905656 1.5139179 1.5205522 1.5656368 1.6228856 1.6530264 1.6573005 1.6993728 1.7594385 1.8026181 1.8441440 1.8660865 1.8926202 1.9087282 1.9635065 1.9701050 1.9892801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43243 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252563 -3.2446527 -3.2446520 -3.2397165 -3.2397129 -3.2142328 -3.2142284 -1.9876406 -1.9875843 -1.9837673 -1.9836767 -1.9834667 -1.9834605 -1.9814950 -1.9814313 -1.9779043 -1.9778412 -1.9776205 -1.9775904 -1.9771693 -1.9771235 -1.9766818 -1.9765998 -1.9746574 -1.9745227 -1.9731971 -1.9730923 -0.3828667 -0.3499182 -0.1284922 -0.1276921 0.1771601 0.2041940 0.3352154 0.3748059 0.4253335 0.4724332 0.5232251 0.5264998 0.5468341 0.5469761 0.6027047 0.6063759 0.6064638 0.6071334 0.7839821 0.8137888 0.8301934 0.8681468 0.8711400 0.9056305 1.1055971 1.1112690 1.2855899 1.2887812 1.3120018 1.3185986 1.4792321 1.4906689 1.5136699 1.5200130 1.5655519 1.6226810 1.6533375 1.6582141 1.6988170 1.7598840 1.8019332 1.8434871 1.8654142 1.8934479 1.9086611 1.9644056 1.9694141 1.9891570 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43131 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252563 -3.2446527 -3.2446520 -3.2397165 -3.2397129 -3.2142328 -3.2142283 -1.9876410 -1.9875838 -1.9837681 -1.9836758 -1.9834668 -1.9834604 -1.9814955 -1.9814308 -1.9779048 -1.9778406 -1.9776212 -1.9775898 -1.9771696 -1.9771229 -1.9766827 -1.9765994 -1.9746585 -1.9745218 -1.9731978 -1.9730913 -0.3831116 -0.3496171 -0.1285291 -0.1277098 0.1770079 0.2044913 0.3348087 0.3750447 0.4249719 0.4728385 0.5231753 0.5264971 0.5468303 0.5469749 0.6026349 0.6063780 0.6064731 0.6071488 0.7837028 0.8135678 0.8305454 0.8686347 0.8708613 0.9059189 1.1055504 1.1113145 1.2854622 1.2887450 1.3121156 1.3187362 1.4790598 1.4907725 1.5134221 1.5194659 1.5654818 1.6224771 1.6536496 1.6591247 1.6982608 1.7603282 1.8012498 1.8428317 1.8647422 1.8942763 1.9085768 1.9653063 1.9687241 1.9890511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43018 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252563 -3.2446527 -3.2446520 -3.2397165 -3.2397129 -3.2142329 -3.2142283 -1.9876415 -1.9875833 -1.9837690 -1.9836749 -1.9834669 -1.9834602 -1.9814960 -1.9814303 -1.9779053 -1.9778400 -1.9776219 -1.9775892 -1.9771700 -1.9771223 -1.9766836 -1.9765989 -1.9746596 -1.9745209 -1.9731985 -1.9730903 -0.3833559 -0.3493155 -0.1285666 -0.1277279 0.1768569 0.2047898 0.3344013 0.3752820 0.4246109 0.4732434 0.5231252 0.5264937 0.5468266 0.5469736 0.6025643 0.6063803 0.6064822 0.6071644 0.7834248 0.8133428 0.8309057 0.8691228 0.8705829 0.9062071 1.1055037 1.1113599 1.2853332 1.2887084 1.3122324 1.3188733 1.4788817 1.4908764 1.5131747 1.5189120 1.5654258 1.6222739 1.6539626 1.6600321 1.6977043 1.7607711 1.8005680 1.8421778 1.8640706 1.8951057 1.9084752 1.9662085 1.9680349 1.9889623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42905 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446524 -3.2446520 -3.2397159 -3.2397128 -3.2142329 -3.2142271 -1.9876419 -1.9875767 -1.9837656 -1.9836741 -1.9834638 -1.9834601 -1.9814965 -1.9814245 -1.9779012 -1.9778394 -1.9776090 -1.9775886 -1.9771456 -1.9771217 -1.9766845 -1.9765984 -1.9746393 -1.9745200 -1.9731958 -1.9730893 -0.3835995 -0.3490137 -0.1286047 -0.1277461 0.1767072 0.2050902 0.3339930 0.3755205 0.4242504 0.4736479 0.5230748 0.5264896 0.5468228 0.5469742 0.6024991 0.6063849 0.6064911 0.6071801 0.7831481 0.8131219 0.8312735 0.8696109 0.8703047 0.9064959 1.1054576 1.1114052 1.2852030 1.2886718 1.3123521 1.3190101 1.4786983 1.4909806 1.5129275 1.5183541 1.5653835 1.6220715 1.6542767 1.6609364 1.6971477 1.7612127 1.7998912 1.8415255 1.8634019 1.8959358 1.9083563 1.9671122 1.9673492 1.9888930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42793 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446524 -3.2446519 -3.2397159 -3.2397128 -3.2142330 -3.2142270 -1.9876424 -1.9875762 -1.9837665 -1.9836732 -1.9834639 -1.9834600 -1.9814970 -1.9814240 -1.9779017 -1.9778388 -1.9776097 -1.9775880 -1.9771460 -1.9771212 -1.9766854 -1.9765979 -1.9746405 -1.9745191 -1.9731966 -1.9730883 -0.3838428 -0.3487114 -0.1286435 -0.1277648 0.1765586 0.2053909 0.3335840 0.3757548 0.4238904 0.4740520 0.5230242 0.5264849 0.5468189 0.5469728 0.6024266 0.6063874 0.6065000 0.6071960 0.7828727 0.8128910 0.8316482 0.8700268 0.8700992 0.9067838 1.1054110 1.1114504 1.2850717 1.2886345 1.3124747 1.3191463 1.4785076 1.4910850 1.5126807 1.5177891 1.5653542 1.6218698 1.6545917 1.6618375 1.6965904 1.7616530 1.7992125 1.8408749 1.8627314 1.8967669 1.9082201 1.9666619 1.9680174 1.9888377 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42680 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446524 -3.2446519 -3.2397160 -3.2397128 -3.2142330 -3.2142270 -1.9876428 -1.9875757 -1.9837673 -1.9836723 -1.9834640 -1.9834598 -1.9814975 -1.9814235 -1.9779022 -1.9778382 -1.9776104 -1.9775874 -1.9771465 -1.9771206 -1.9766863 -1.9765975 -1.9746416 -1.9745182 -1.9731973 -1.9730874 -0.3840854 -0.3484088 -0.1286828 -0.1277837 0.1764112 0.2056928 0.3331742 0.3759875 0.4235310 0.4744557 0.5229734 0.5264795 0.5468150 0.5469715 0.6023532 0.6063901 0.6065087 0.6072120 0.7825986 0.8126582 0.8320293 0.8697492 0.8705875 0.9070717 1.1053645 1.1114956 1.2849392 1.2885969 1.3126002 1.3192819 1.4783102 1.4911897 1.5124343 1.5172198 1.5653373 1.6216689 1.6549078 1.6627352 1.6960329 1.7620919 1.7985353 1.8402260 1.8620615 1.8975988 1.9080667 1.9659755 1.9689242 1.9887988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42568 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446524 -3.2446519 -3.2397160 -3.2397128 -3.2142330 -3.2142269 -1.9876433 -1.9875752 -1.9837682 -1.9836715 -1.9834641 -1.9834597 -1.9814980 -1.9814230 -1.9779028 -1.9778376 -1.9776112 -1.9775868 -1.9771469 -1.9771200 -1.9766872 -1.9765971 -1.9746427 -1.9745173 -1.9731981 -1.9730864 -0.3843276 -0.3481057 -0.1287227 -0.1278029 0.1762649 0.2059959 0.3327636 0.3762188 0.4231721 0.4748589 0.5229223 0.5264735 0.5468111 0.5469700 0.6022789 0.6063928 0.6065173 0.6072282 0.7823258 0.8124240 0.8324163 0.8694718 0.8710759 0.9073594 1.1053181 1.1115407 1.2848056 1.2885590 1.3127285 1.3194170 1.4781058 1.4912946 1.5121884 1.5166474 1.5653323 1.6214686 1.6552248 1.6636295 1.6954751 1.7625295 1.7978597 1.8395790 1.8613923 1.8984315 1.9078962 1.9652900 1.9698324 1.9887761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42455 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446524 -3.2446519 -3.2397160 -3.2397127 -3.2142331 -3.2142269 -1.9876438 -1.9875747 -1.9837690 -1.9836706 -1.9834641 -1.9834596 -1.9814985 -1.9814225 -1.9779033 -1.9778370 -1.9776119 -1.9775862 -1.9771473 -1.9771194 -1.9766882 -1.9765966 -1.9746438 -1.9745164 -1.9731988 -1.9730854 -0.3845692 -0.3478024 -0.1287631 -0.1278224 0.1761199 0.2063001 0.3323523 0.3764486 0.4228137 0.4752616 0.5228710 0.5264668 0.5468071 0.5469686 0.6022036 0.6063957 0.6065258 0.6072445 0.7820543 0.8121887 0.8328086 0.8691948 0.8715643 0.9076469 1.1052717 1.1115858 1.2846709 1.2885206 1.3128597 1.3195515 1.4778940 1.4913998 1.5119429 1.5160725 1.5653386 1.6212691 1.6555428 1.6645202 1.6949170 1.7629658 1.7971856 1.8389338 1.8607239 1.8992651 1.9077086 1.9646054 1.9707420 1.9887693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42342 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252562 -3.2446524 -3.2446519 -3.2397161 -3.2397127 -3.2142331 -3.2142269 -1.9876442 -1.9875742 -1.9837699 -1.9836698 -1.9834642 -1.9834594 -1.9814990 -1.9814221 -1.9779038 -1.9778364 -1.9776127 -1.9775856 -1.9771478 -1.9771188 -1.9766891 -1.9765962 -1.9746449 -1.9745155 -1.9731995 -1.9730844 -0.3848103 -0.3474986 -0.1288042 -0.1278421 0.1759761 0.2066054 0.3319403 0.3766768 0.4224559 0.4756639 0.5228194 0.5264594 0.5468031 0.5469671 0.6021275 0.6063987 0.6065342 0.6072609 0.7817840 0.8119529 0.8332059 0.8689180 0.8720528 0.9079344 1.1052253 1.1116308 1.2845351 1.2884819 1.3129938 1.3196853 1.4776745 1.4915051 1.5116979 1.5154962 1.5653557 1.6210703 1.6558619 1.6654074 1.6943586 1.7634007 1.7965132 1.8382906 1.8600563 1.9000994 1.9075041 1.9639218 1.9716531 1.9887780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42230 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446524 -3.2446519 -3.2397161 -3.2397127 -3.2142332 -3.2142268 -1.9876447 -1.9875737 -1.9837707 -1.9836689 -1.9834643 -1.9834593 -1.9814995 -1.9814216 -1.9779043 -1.9778358 -1.9776134 -1.9775850 -1.9771482 -1.9771182 -1.9766900 -1.9765958 -1.9746460 -1.9745146 -1.9732003 -1.9730834 -0.3850508 -0.3471945 -0.1288459 -0.1278622 0.1758334 0.2069119 0.3315276 0.3769036 0.4220986 0.4760656 0.5227676 0.5264514 0.5467990 0.5469656 0.6020504 0.6064019 0.6065425 0.6072776 0.7815151 0.8117169 0.8336079 0.8686415 0.8725413 0.9082216 1.1051791 1.1116757 1.2843984 1.2884429 1.3131306 1.3198184 1.4774469 1.4916105 1.5114534 1.5149193 1.5653830 1.6208722 1.6561819 1.6662908 1.6938000 1.7638343 1.7958423 1.8376494 1.8593896 1.9009347 1.9072829 1.9632391 1.9725656 1.9888020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42117 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446524 -3.2446519 -3.2397161 -3.2397126 -3.2142332 -3.2142268 -1.9876451 -1.9875732 -1.9837715 -1.9836680 -1.9834644 -1.9834592 -1.9815000 -1.9814211 -1.9779048 -1.9778352 -1.9776141 -1.9775844 -1.9771486 -1.9771176 -1.9766909 -1.9765953 -1.9746471 -1.9745137 -1.9732010 -1.9730824 -0.3852908 -0.3468900 -0.1288882 -0.1278825 0.1756920 0.2072195 0.3311142 0.3771289 0.4217418 0.4764668 0.5227155 0.5264427 0.5467949 0.5469640 0.6019723 0.6064051 0.6065507 0.6072943 0.7812475 0.8114811 0.8340142 0.8683653 0.8730297 0.9085088 1.1051329 1.1117205 1.2842606 1.2884034 1.3132702 1.3199507 1.4772109 1.4917161 1.5112095 1.5143428 1.5654201 1.6206748 1.6565029 1.6671705 1.6932412 1.7642665 1.7951730 1.8370104 1.8587237 1.9017707 1.9070451 1.9625574 1.9734795 1.9888408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42005 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446525 -3.2446519 -3.2397161 -3.2397126 -3.2142333 -3.2142267 -1.9876456 -1.9875728 -1.9837724 -1.9836672 -1.9834645 -1.9834590 -1.9815005 -1.9814206 -1.9779053 -1.9778346 -1.9776149 -1.9775838 -1.9771490 -1.9771170 -1.9766918 -1.9765949 -1.9746482 -1.9745128 -1.9732017 -1.9730814 -0.3855302 -0.3465852 -0.1289311 -0.1279032 0.1755517 0.2075282 0.3307002 0.3773527 0.4213855 0.4768674 0.5226633 0.5264332 0.5467908 0.5469624 0.6018934 0.6064085 0.6065588 0.6073112 0.7809812 0.8112457 0.8344245 0.8680894 0.8735182 0.9087957 1.1050867 1.1117653 1.2841219 1.2883636 1.3134125 1.3200823 1.4769662 1.4918218 1.5109663 1.5137674 1.5654666 1.6204782 1.6568249 1.6680463 1.6926822 1.7646973 1.7945054 1.8363735 1.8580588 1.9026075 1.9067911 1.9618765 1.9743948 1.9888940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41892 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446525 -3.2446519 -3.2397162 -3.2397126 -3.2142333 -3.2142267 -1.9876460 -1.9875723 -1.9837732 -1.9836663 -1.9834646 -1.9834589 -1.9815010 -1.9814201 -1.9779058 -1.9778340 -1.9776156 -1.9775832 -1.9771494 -1.9771165 -1.9766928 -1.9765945 -1.9746493 -1.9745119 -1.9732024 -1.9730804 -0.3857691 -0.3462800 -0.1289746 -0.1279240 0.1754126 0.2078381 0.3302855 0.3775750 0.4210298 0.4772674 0.5226107 0.5264231 0.5467866 0.5469608 0.6018135 0.6064120 0.6065668 0.6073283 0.7807161 0.8110111 0.8348386 0.8678137 0.8740065 0.9090825 1.1050406 1.1118100 1.2839823 1.2883234 1.3135576 1.3202131 1.4767123 1.4919276 1.5107237 1.5131941 1.5655218 1.6202822 1.6571479 1.6689182 1.6921229 1.7651267 1.7938393 1.8357389 1.8573949 1.9034451 1.9065209 1.9611966 1.9753114 1.9889612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41779 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446525 -3.2446518 -3.2397162 -3.2397126 -3.2142334 -3.2142266 -1.9876465 -1.9875718 -1.9837741 -1.9836654 -1.9834647 -1.9834587 -1.9815015 -1.9814196 -1.9779064 -1.9778334 -1.9776163 -1.9775826 -1.9771499 -1.9771159 -1.9766937 -1.9765941 -1.9746504 -1.9745110 -1.9732031 -1.9730794 -0.3860074 -0.3459745 -0.1290187 -0.1279452 0.1752747 0.2081491 0.3298701 0.3777959 0.4206745 0.4776669 0.5225580 0.5264123 0.5467824 0.5469592 0.6017326 0.6064156 0.6065747 0.6073455 0.7804524 0.8107775 0.8352563 0.8675384 0.8744948 0.9093692 1.1049946 1.1118546 1.2838418 1.2882828 1.3137054 1.3203430 1.4764490 1.4920333 1.5104819 1.5126237 1.5655854 1.6200869 1.6574720 1.6697860 1.6915635 1.7655548 1.7931748 1.8351067 1.8567320 1.9042835 1.9062349 1.9605177 1.9762294 1.9890420 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41667 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446525 -3.2446518 -3.2397162 -3.2397125 -3.2142334 -3.2142266 -1.9876469 -1.9875713 -1.9837749 -1.9836646 -1.9834648 -1.9834586 -1.9815020 -1.9814192 -1.9779069 -1.9778328 -1.9776171 -1.9775820 -1.9771503 -1.9771153 -1.9766946 -1.9765937 -1.9746515 -1.9745101 -1.9732038 -1.9730785 -0.3862452 -0.3456686 -0.1290634 -0.1279666 0.1751379 0.2084612 0.3294541 0.3780153 0.4203198 0.4780657 0.5225051 0.5264008 0.5467781 0.5469575 0.6016508 0.6064193 0.6065826 0.6073628 0.7801899 0.8105451 0.8356773 0.8672634 0.8749830 0.9096557 1.1049487 1.1118991 1.2837004 1.2882419 1.3138558 1.3204720 1.4761758 1.4921391 1.5102408 1.5120569 1.5656569 1.6198923 1.6577970 1.6706496 1.6910039 1.7659814 1.7925120 1.8344769 1.8560701 1.9051227 1.9059334 1.9598397 1.9771487 1.9891360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41554 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446525 -3.2446518 -3.2397163 -3.2397125 -3.2142335 -3.2142266 -1.9876474 -1.9875708 -1.9837757 -1.9836637 -1.9834648 -1.9834585 -1.9815025 -1.9814187 -1.9779074 -1.9778322 -1.9776178 -1.9775814 -1.9771507 -1.9771147 -1.9766955 -1.9765933 -1.9746526 -1.9745093 -1.9732045 -1.9730775 -0.3864825 -0.3453623 -0.1291088 -0.1279883 0.1750024 0.2087744 0.3290375 0.3782333 0.4199655 0.4784638 0.5224519 0.5263886 0.5467738 0.5469558 0.6015681 0.6064232 0.6065903 0.6073803 0.7799288 0.8103141 0.8361015 0.8669887 0.8754711 0.9099420 1.1049028 1.1119436 1.2835582 1.2882005 1.3140090 1.3206000 1.4758925 1.4922449 1.5100006 1.5114946 1.5657359 1.6196984 1.6581230 1.6715090 1.6904442 1.7664066 1.7918508 1.8338497 1.8554093 1.9056166 1.9059627 1.9591626 1.9780692 1.9892425 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41441 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446525 -3.2446518 -3.2397163 -3.2397125 -3.2142335 -3.2142265 -1.9876478 -1.9875703 -1.9837766 -1.9836628 -1.9834649 -1.9834583 -1.9815030 -1.9814182 -1.9779079 -1.9778316 -1.9776185 -1.9775808 -1.9771511 -1.9771141 -1.9766965 -1.9765929 -1.9746538 -1.9745084 -1.9732052 -1.9730765 -0.3867192 -0.3450557 -0.1291547 -0.1280103 0.1748680 0.2090888 0.3286204 0.3784498 0.4196117 0.4788613 0.5223985 0.5263756 0.5467695 0.5469540 0.6014844 0.6064271 0.6065980 0.6073980 0.7796689 0.8100848 0.8365287 0.8667143 0.8759591 0.9102282 1.1048570 1.1119880 1.2834152 1.2881587 1.3141648 1.3207271 1.4755987 1.4923505 1.5097613 1.5109376 1.5658221 1.6195052 1.6584500 1.6723641 1.6898844 1.7668303 1.7911912 1.8332250 1.8547497 1.9052849 1.9068035 1.9584865 1.9789911 1.9893612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41329 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446525 -3.2446518 -3.2397163 -3.2397124 -3.2142336 -3.2142265 -1.9876482 -1.9875698 -1.9837774 -1.9836620 -1.9834650 -1.9834582 -1.9815035 -1.9814177 -1.9779084 -1.9778310 -1.9776192 -1.9775802 -1.9771515 -1.9771135 -1.9766974 -1.9765925 -1.9746549 -1.9745075 -1.9732059 -1.9730755 -0.3869553 -0.3447487 -0.1292013 -0.1280325 0.1747347 0.2094043 0.3282026 0.3786648 0.4192585 0.4792581 0.5223449 0.5263620 0.5467651 0.5469522 0.6013998 0.6064312 0.6066056 0.6074158 0.7794103 0.8098573 0.8369587 0.8664402 0.8764470 0.9105142 1.1048112 1.1120324 1.2832715 1.2881165 1.3143232 1.3208531 1.4752940 1.4924561 1.5095228 1.5103867 1.5659150 1.6193126 1.6587780 1.6732147 1.6893244 1.7672527 1.7905332 1.8326031 1.8540911 1.9049385 1.9076450 1.9578113 1.9799142 1.9894914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41216 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446525 -3.2446518 -3.2397163 -3.2397124 -3.2142336 -3.2142264 -1.9876487 -1.9875693 -1.9837782 -1.9836611 -1.9834651 -1.9834580 -1.9815040 -1.9814172 -1.9779089 -1.9778304 -1.9776200 -1.9775796 -1.9771519 -1.9771129 -1.9766983 -1.9765921 -1.9746560 -1.9745066 -1.9732066 -1.9730745 -0.3871909 -0.3444414 -0.1292484 -0.1280550 0.1746027 0.2097209 0.3277843 0.3788784 0.4189057 0.4796542 0.5222911 0.5263476 0.5467607 0.5469504 0.6013143 0.6064354 0.6066131 0.6074337 0.7791531 0.8096318 0.8373914 0.8661664 0.8769346 0.9108000 1.1047655 1.1120766 1.2831269 1.2880738 1.3144843 1.3209781 1.4749781 1.4925614 1.5092854 1.5098424 1.5660143 1.6191208 1.6591070 1.6740607 1.6887644 1.7676735 1.7898769 1.8319839 1.8534337 1.9045779 1.9084873 1.9571371 1.9808385 1.9896327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41104 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446525 -3.2446518 -3.2397164 -3.2397124 -3.2142337 -3.2142264 -1.9876491 -1.9875688 -1.9837790 -1.9836603 -1.9834652 -1.9834579 -1.9815045 -1.9814168 -1.9779094 -1.9778298 -1.9776207 -1.9775791 -1.9771523 -1.9771123 -1.9766993 -1.9765917 -1.9746571 -1.9745057 -1.9732073 -1.9730735 -0.3874259 -0.3441337 -0.1292962 -0.1280778 0.1744718 0.2100387 0.3273654 0.3790906 0.4185534 0.4800496 0.5222370 0.5263325 0.5467563 0.5469486 0.6012277 0.6064397 0.6066206 0.6074518 0.7788971 0.8094083 0.8378267 0.8658929 0.8774222 0.9110856 1.1047199 1.1121208 1.2829817 1.2880307 1.3146479 1.3211020 1.4746507 1.4926665 1.5090491 1.5093056 1.5661196 1.6189296 1.6594370 1.6749022 1.6882043 1.7680929 1.7892222 1.8313676 1.8527775 1.9042033 1.9093303 1.9564639 1.9817640 1.9897846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40991 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446525 -3.2446518 -3.2397164 -3.2397124 -3.2142337 -3.2142263 -1.9876496 -1.9875683 -1.9837799 -1.9836594 -1.9834652 -1.9834577 -1.9815050 -1.9814163 -1.9779099 -1.9778292 -1.9776214 -1.9775785 -1.9771526 -1.9771116 -1.9767002 -1.9765913 -1.9746582 -1.9745048 -1.9732080 -1.9730725 -0.3876604 -0.3438257 -0.1293446 -0.1281008 0.1743421 0.2103575 0.3269460 0.3793013 0.4182016 0.4804441 0.5221828 0.5263167 0.5467518 0.5469467 0.6011403 0.6064441 0.6066280 0.6074700 0.7786423 0.8091871 0.8382645 0.8656197 0.8779095 0.9113710 1.1046744 1.1121649 1.2828358 1.2879872 1.3148141 1.3212247 1.4743115 1.4927714 1.5087769 1.5088138 1.5662307 1.6187391 1.6597680 1.6757388 1.6876441 1.7685108 1.7885692 1.8307542 1.8521224 1.9038150 1.9101741 1.9557916 1.9826908 1.9899463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40878 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446525 -3.2446518 -3.2397164 -3.2397123 -3.2142338 -3.2142263 -1.9876500 -1.9875678 -1.9837807 -1.9836585 -1.9834653 -1.9834576 -1.9815055 -1.9814158 -1.9779104 -1.9778286 -1.9776221 -1.9775779 -1.9771530 -1.9771110 -1.9767011 -1.9765909 -1.9746593 -1.9745039 -1.9732087 -1.9730715 -0.3878944 -0.3435174 -0.1293936 -0.1281240 0.1742136 0.2106775 0.3265262 0.3795106 0.4178502 0.4808379 0.5221284 0.5263001 0.5467472 0.5469448 0.6010518 0.6064487 0.6066354 0.6074883 0.7783889 0.8089683 0.8387046 0.8653469 0.8783966 0.9116563 1.1046290 1.1122089 1.2826892 1.2879432 1.3149829 1.3213462 1.4739603 1.4928758 1.5082569 1.5085798 1.5663471 1.6185492 1.6601000 1.6765707 1.6870839 1.7689272 1.7879179 1.8301439 1.8514686 1.9034135 1.9110186 1.9551203 1.9836187 1.9901175 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40766 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446525 -3.2446517 -3.2397165 -3.2397123 -3.2142338 -3.2142263 -1.9876504 -1.9875673 -1.9837815 -1.9836577 -1.9834654 -1.9834575 -1.9815060 -1.9814153 -1.9779109 -1.9778280 -1.9776228 -1.9775773 -1.9771534 -1.9771104 -1.9767020 -1.9765905 -1.9746604 -1.9745031 -1.9732094 -1.9730705 -0.3881277 -0.3432087 -0.1294433 -0.1281475 0.1740862 0.2109986 0.3261058 0.3797185 0.4174993 0.4812309 0.5220737 0.5262827 0.5467427 0.5469429 0.6009625 0.6064533 0.6066427 0.6075069 0.7781368 0.8087520 0.8391470 0.8650743 0.8788834 0.9119413 1.1045836 1.1122529 1.2825419 1.2878988 1.3151542 1.3214665 1.4735967 1.4929799 1.5077462 1.5083471 1.5664687 1.6183600 1.6604330 1.6773975 1.6865237 1.7693421 1.7872682 1.8295367 1.8508160 1.9029991 1.9118639 1.9544500 1.9845477 1.9902974 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40653 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446526 -3.2446517 -3.2397165 -3.2397123 -3.2142339 -3.2142262 -1.9876509 -1.9875668 -1.9837823 -1.9836568 -1.9834655 -1.9834573 -1.9815065 -1.9814148 -1.9779114 -1.9778274 -1.9776236 -1.9775767 -1.9771538 -1.9771098 -1.9767030 -1.9765902 -1.9746615 -1.9745022 -1.9732101 -1.9730695 -0.3883606 -0.3428997 -0.1294935 -0.1281713 0.1739600 0.2113208 0.3256849 0.3799250 0.4171489 0.4816230 0.5220189 0.5262647 0.5467381 0.5469409 0.6008721 0.6064581 0.6066499 0.6075255 0.7778859 0.8085383 0.8395915 0.8648021 0.8793701 0.9122262 1.1045383 1.1122968 1.2823941 1.2878538 1.3153281 1.3215855 1.4732206 1.4930834 1.5072454 1.5081157 1.5665950 1.6181714 1.6607671 1.6782193 1.6859635 1.7697555 1.7866202 1.8289328 1.8501646 1.9025722 1.9127099 1.9537807 1.9854779 1.9904856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40541 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446526 -3.2446517 -3.2397165 -3.2397122 -3.2142339 -3.2142262 -1.9876513 -1.9875663 -1.9837831 -1.9836559 -1.9834655 -1.9834572 -1.9815070 -1.9814144 -1.9779119 -1.9778268 -1.9776243 -1.9775761 -1.9771542 -1.9771092 -1.9767039 -1.9765898 -1.9746626 -1.9745013 -1.9732107 -1.9730685 -0.3885928 -0.3425903 -0.1295444 -0.1281953 0.1738349 0.2116441 0.3252636 0.3801301 0.4167989 0.4820143 0.5219639 0.5262458 0.5467334 0.5469389 0.6007809 0.6064629 0.6066571 0.6075443 0.7776363 0.8083274 0.8400381 0.8645303 0.8798564 0.9125109 1.1044931 1.1123406 1.2822456 1.2878084 1.3155045 1.3217031 1.4728317 1.4931864 1.5067549 1.5078858 1.5667259 1.6179835 1.6611021 1.6790360 1.6854034 1.7701673 1.7859739 1.8283322 1.8495145 1.9021331 1.9135566 1.9531123 1.9864092 1.9906813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40428 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446526 -3.2446517 -3.2397165 -3.2397122 -3.2142339 -3.2142261 -1.9876518 -1.9875658 -1.9837840 -1.9836551 -1.9834656 -1.9834570 -1.9815075 -1.9814139 -1.9779124 -1.9778262 -1.9776250 -1.9775755 -1.9771545 -1.9771086 -1.9767048 -1.9765894 -1.9746637 -1.9745004 -1.9732114 -1.9730675 -0.3888246 -0.3422806 -0.1295959 -0.1282195 0.1737110 0.2119686 0.3248418 0.3803337 0.4164494 0.4824047 0.5219086 0.5262262 0.5467287 0.5469369 0.6006886 0.6064679 0.6066643 0.6075632 0.7773880 0.8081192 0.8404868 0.8642587 0.8803425 0.9127953 1.1044479 1.1123843 1.2820966 1.2877625 1.3156833 1.3218194 1.4724299 1.4932887 1.5062753 1.5076575 1.5668610 1.6177963 1.6614381 1.6798473 1.6848433 1.7705776 1.7853292 1.8277350 1.8488656 1.9016821 1.9144040 1.9524449 1.9873415 1.9908841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40315 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446526 -3.2446517 -3.2397166 -3.2397122 -3.2142340 -3.2142261 -1.9876522 -1.9875653 -1.9837848 -1.9836542 -1.9834657 -1.9834569 -1.9815080 -1.9814134 -1.9779129 -1.9778256 -1.9776257 -1.9775749 -1.9771549 -1.9771080 -1.9767058 -1.9765890 -1.9746648 -1.9744995 -1.9732121 -1.9730665 -0.3890557 -0.3419706 -0.1296481 -0.1282440 0.1735883 0.2122941 0.3244196 0.3805360 0.4161003 0.4827942 0.5218532 0.5262059 0.5467240 0.5469349 0.6005954 0.6064730 0.6066714 0.6075823 0.7771410 0.8079139 0.8409373 0.8639875 0.8808283 0.9130796 1.1044028 1.1124279 1.2819471 1.2877161 1.3158647 1.3219343 1.4720151 1.4933902 1.5058070 1.5074308 1.5670002 1.6176097 1.6617751 1.6806533 1.6842832 1.7709863 1.7846863 1.8271414 1.8482180 1.9012198 1.9152521 1.9517785 1.9882749 1.9910932 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40203 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446526 -3.2446517 -3.2397166 -3.2397122 -3.2142340 -3.2142260 -1.9876526 -1.9875648 -1.9837856 -1.9836534 -1.9834657 -1.9834567 -1.9815085 -1.9814129 -1.9779133 -1.9778249 -1.9776264 -1.9775743 -1.9771553 -1.9771074 -1.9767067 -1.9765887 -1.9746659 -1.9744987 -1.9732127 -1.9730655 -0.3892863 -0.3416602 -0.1297008 -0.1282687 0.1734667 0.2126207 0.3239970 0.3807369 0.4157517 0.4831828 0.5217976 0.5261847 0.5467192 0.5469328 0.6005013 0.6064782 0.6066784 0.6076015 0.7768952 0.8077116 0.8413898 0.8637167 0.8813138 0.9133636 1.1043579 1.1124715 1.2817970 1.2876691 1.3160485 1.3220477 1.4715871 1.4934909 1.5053503 1.5072059 1.5671431 1.6174237 1.6621132 1.6814537 1.6837233 1.7713934 1.7840450 1.8265514 1.8475717 1.9007463 1.9161008 1.9511131 1.9892094 1.9913081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40090 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446526 -3.2446517 -3.2397166 -3.2397121 -3.2142341 -3.2142260 -1.9876531 -1.9875643 -1.9837864 -1.9836525 -1.9834658 -1.9834566 -1.9815090 -1.9814124 -1.9779138 -1.9778243 -1.9776271 -1.9775737 -1.9771556 -1.9771068 -1.9767076 -1.9765883 -1.9746670 -1.9744978 -1.9732134 -1.9730645 -0.3895164 -0.3413495 -0.1297542 -0.1282936 0.1733462 0.2129485 0.3235740 0.3809364 0.4154035 0.4835704 0.5217419 0.5261628 0.5467144 0.5469307 0.6004062 0.6064835 0.6066855 0.6076209 0.7766507 0.8075124 0.8418440 0.8634461 0.8817990 0.9136474 1.1043130 1.1125149 1.2816465 1.2876216 1.3162348 1.3221596 1.4711458 1.4935906 1.5049056 1.5069829 1.5672896 1.6172384 1.6624522 1.6822485 1.6831634 1.7717989 1.7834055 1.8259651 1.8469267 1.9002621 1.9169503 1.9504487 1.9901448 1.9915281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39977 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446526 -3.2446517 -3.2397167 -3.2397121 -3.2142341 -3.2142260 -1.9876535 -1.9875638 -1.9837872 -1.9836516 -1.9834659 -1.9834564 -1.9815095 -1.9814120 -1.9779143 -1.9778237 -1.9776278 -1.9775731 -1.9771560 -1.9771061 -1.9767086 -1.9765880 -1.9746681 -1.9744969 -1.9732140 -1.9730635 -0.3897458 -0.3410385 -0.1298083 -0.1283188 0.1732269 0.2132773 0.3231506 0.3811345 0.4150558 0.4839570 0.5216859 0.5261401 0.5467096 0.5469285 0.6003102 0.6064889 0.6066925 0.6076404 0.7764075 0.8073163 0.8423000 0.8631759 0.8822838 0.9139310 1.1042682 1.1125583 1.2814954 1.2875735 1.3164235 1.3222700 1.4706914 1.4936892 1.5044731 1.5067619 1.5674395 1.6170537 1.6627922 1.6826037 1.6830375 1.7722027 1.7827677 1.8253826 1.8462830 1.8997676 1.9178005 1.9497853 1.9910813 1.9917526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39865 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446526 -3.2446517 -3.2397167 -3.2397121 -3.2142342 -3.2142259 -1.9876539 -1.9875633 -1.9837880 -1.9836508 -1.9834659 -1.9834563 -1.9815100 -1.9814115 -1.9779148 -1.9778231 -1.9776285 -1.9775725 -1.9771564 -1.9771055 -1.9767095 -1.9765876 -1.9746692 -1.9744960 -1.9732147 -1.9730625 -0.3899747 -0.3407271 -0.1298629 -0.1283442 0.1731088 0.2136073 0.3227268 0.3813312 0.4147085 0.4843426 0.5216298 0.5261167 0.5467047 0.5469264 0.6002132 0.6064945 0.6066994 0.6076600 0.7761656 0.8071235 0.8427578 0.8629061 0.8827682 0.9142144 1.1042234 1.1126016 1.2813439 1.2875248 1.3166146 1.3223787 1.4702237 1.4937866 1.5040530 1.5065431 1.5675925 1.6168696 1.6631333 1.6820441 1.6838207 1.7726049 1.7821316 1.8248042 1.8456406 1.8992630 1.9186513 1.9491228 1.9919811 1.9920187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39752 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446526 -3.2446516 -3.2397167 -3.2397120 -3.2142342 -3.2142259 -1.9876543 -1.9875628 -1.9837888 -1.9836499 -1.9834660 -1.9834561 -1.9815105 -1.9814110 -1.9779153 -1.9778225 -1.9776292 -1.9775719 -1.9771567 -1.9771049 -1.9767105 -1.9765873 -1.9746703 -1.9744952 -1.9732153 -1.9730615 -0.3902031 -0.3404155 -0.1299182 -0.1283699 0.1729918 0.2139383 0.3223027 0.3815266 0.4143616 0.4847272 0.5215735 0.5260924 0.5466998 0.5469242 0.6001153 0.6065001 0.6067064 0.6076798 0.7759249 0.8069339 0.8432172 0.8626366 0.8832523 0.9144976 1.1041788 1.1126449 1.2811920 1.2874756 1.3168082 1.3224858 1.4697429 1.4938826 1.5036457 1.5063266 1.5677484 1.6166862 1.6634753 1.6814847 1.6845979 1.7730054 1.7814972 1.8242298 1.8449996 1.8987488 1.9195028 1.9484614 1.9922128 1.9929570 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39640 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446526 -3.2446516 -3.2397167 -3.2397120 -3.2142343 -3.2142258 -1.9876548 -1.9875623 -1.9837896 -1.9836491 -1.9834661 -1.9834559 -1.9815110 -1.9814105 -1.9779158 -1.9778219 -1.9776299 -1.9775713 -1.9771571 -1.9771043 -1.9767114 -1.9765869 -1.9746714 -1.9744943 -1.9732160 -1.9730605 -0.3904309 -0.3401035 -0.1299741 -0.1283957 0.1728759 0.2142704 0.3218783 0.3817206 0.4140151 0.4851107 0.5215170 0.5260673 0.5466949 0.5469219 0.6000164 0.6065058 0.6067133 0.6076997 0.7756855 0.8067477 0.8436782 0.8623675 0.8837360 0.9147805 1.1041342 1.1126880 1.2810397 1.2874257 1.3170041 1.3225912 1.4692490 1.4939770 1.5032511 1.5061127 1.5679071 1.6165033 1.6638184 1.6809256 1.6853689 1.7734042 1.7808646 1.8236595 1.8443598 1.8982253 1.9203549 1.9478010 1.9924471 1.9938963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39527 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446526 -3.2446516 -3.2397168 -3.2397120 -3.2142343 -3.2142258 -1.9876552 -1.9875618 -1.9837905 -1.9836482 -1.9834661 -1.9834558 -1.9815115 -1.9814101 -1.9779162 -1.9778213 -1.9776307 -1.9775707 -1.9771574 -1.9771037 -1.9767123 -1.9765866 -1.9746725 -1.9744934 -1.9732166 -1.9730595 -0.3906581 -0.3397912 -0.1300307 -0.1284218 0.1727612 0.2146037 0.3214535 0.3819133 0.4136691 0.4854932 0.5214604 0.5260414 0.5466899 0.5469197 0.5999166 0.6065117 0.6067202 0.6077198 0.7754473 0.8065648 0.8441407 0.8620987 0.8842193 0.9150632 1.1040898 1.1127311 1.2808870 1.2873753 1.3172024 1.3226948 1.4687422 1.4940697 1.5028695 1.5059014 1.5680683 1.6163211 1.6641624 1.6803666 1.6861337 1.7738013 1.7802337 1.8230936 1.8437214 1.8976929 1.9212077 1.9471416 1.9926834 1.9948364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39414 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446526 -3.2446516 -3.2397168 -3.2397120 -3.2142344 -3.2142257 -1.9876556 -1.9875613 -1.9837913 -1.9836473 -1.9834662 -1.9834556 -1.9815120 -1.9814096 -1.9779167 -1.9778207 -1.9776314 -1.9775701 -1.9771578 -1.9771030 -1.9767133 -1.9765863 -1.9746736 -1.9744926 -1.9732173 -1.9730584 -0.3908848 -0.3394786 -0.1300879 -0.1284481 0.1726476 0.2149380 0.3210285 0.3821046 0.4133234 0.4858745 0.5214036 0.5260148 0.5466848 0.5469174 0.5998159 0.6065176 0.6067270 0.6077400 0.7752104 0.8063855 0.8446048 0.8618302 0.8847021 0.9153456 1.1040454 1.1127741 1.2807339 1.2873242 1.3174032 1.3227967 1.4682226 1.4941605 1.5025007 1.5056930 1.5682319 1.6161395 1.6645075 1.6798078 1.6868922 1.7741967 1.7796045 1.8225321 1.8430843 1.8971518 1.9220611 1.9464832 1.9929212 1.9957774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39302 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446527 -3.2446516 -3.2397168 -3.2397119 -3.2142344 -3.2142257 -1.9876561 -1.9875608 -1.9837921 -1.9836465 -1.9834663 -1.9834555 -1.9815125 -1.9814091 -1.9779172 -1.9778201 -1.9776321 -1.9775695 -1.9771581 -1.9771024 -1.9767142 -1.9765859 -1.9746747 -1.9744917 -1.9732179 -1.9730574 -0.3911109 -0.3391656 -0.1301457 -0.1284746 0.1725352 0.2152734 0.3206032 0.3822946 0.4129782 0.4862547 0.5213466 0.5259873 0.5466798 0.5469151 0.5997142 0.6065237 0.6067339 0.6077603 0.7749747 0.8062097 0.8450704 0.8615621 0.8851845 0.9156278 1.1040011 1.1128169 1.2805805 1.2872724 1.3176062 1.3228967 1.4676905 1.4942492 1.5021449 1.5054876 1.5683978 1.6159584 1.6648536 1.6792494 1.6876441 1.7745903 1.7789771 1.8219751 1.8424486 1.8966024 1.9229152 1.9458258 1.9931597 1.9967192 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39189 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446527 -3.2446516 -3.2397169 -3.2397119 -3.2142344 -3.2142257 -1.9876565 -1.9875603 -1.9837929 -1.9836456 -1.9834663 -1.9834553 -1.9815129 -1.9814086 -1.9779177 -1.9778195 -1.9776328 -1.9775689 -1.9771584 -1.9771018 -1.9767152 -1.9765856 -1.9746758 -1.9744908 -1.9732185 -1.9730564 -0.3913364 -0.3388524 -0.1302042 -0.1285013 0.1724239 0.2156099 0.3201776 0.3824832 0.4126334 0.4866338 0.5212895 0.5259590 0.5466747 0.5469127 0.5996116 0.6065298 0.6067407 0.6077808 0.7747404 0.8060374 0.8455374 0.8612944 0.8856665 0.9159098 1.1039569 1.1128598 1.2804267 1.2872200 1.3178117 1.3229948 1.4671460 1.4943356 1.5018019 1.5052856 1.5685657 1.6157780 1.6652007 1.6786912 1.6883894 1.7749821 1.7783515 1.8214228 1.8418142 1.8960450 1.9237698 1.9451695 1.9933984 1.9976618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39077 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446527 -3.2446516 -3.2397169 -3.2397119 -3.2142345 -3.2142256 -1.9876569 -1.9875598 -1.9837937 -1.9836448 -1.9834664 -1.9834552 -1.9815134 -1.9814082 -1.9779182 -1.9778189 -1.9776335 -1.9775683 -1.9771588 -1.9771012 -1.9767161 -1.9765853 -1.9746769 -1.9744900 -1.9732191 -1.9730554 -0.3915614 -0.3385388 -0.1302633 -0.1285283 0.1723137 0.2159475 0.3197517 0.3826705 0.4122889 0.4870116 0.5212323 0.5259298 0.5466696 0.5469104 0.5995081 0.6065361 0.6067475 0.6078014 0.7745072 0.8058688 0.8460059 0.8610271 0.8861480 0.9161915 1.1039128 1.1129025 1.2802727 1.2871668 1.3180195 1.3230910 1.4665896 1.4944193 1.5014718 1.5050872 1.5687356 1.6155982 1.6655487 1.6781333 1.6891279 1.7753720 1.7777276 1.8208753 1.8411812 1.8954800 1.9246251 1.9445141 1.9936365 1.9986052 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38964 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446527 -3.2446516 -3.2397169 -3.2397118 -3.2142345 -3.2142256 -1.9876573 -1.9875593 -1.9837945 -1.9836439 -1.9834664 -1.9834550 -1.9815139 -1.9814077 -1.9779186 -1.9778183 -1.9776341 -1.9775677 -1.9771591 -1.9771005 -1.9767170 -1.9765849 -1.9746780 -1.9744891 -1.9732198 -1.9730544 -0.3917858 -0.3382249 -0.1303231 -0.1285554 0.1722047 0.2162862 0.3193257 0.3828565 0.4119449 0.4873883 0.5211748 0.5258999 0.5466644 0.5469080 0.5994036 0.6065424 0.6067544 0.6078222 0.7742753 0.8057039 0.8464758 0.8607601 0.8866290 0.9164730 1.1038688 1.1129451 1.2801183 1.2871130 1.3182296 1.3231851 1.4660214 1.4945002 1.5011543 1.5048926 1.5689072 1.6154189 1.6658978 1.6775758 1.6898594 1.7757601 1.7771055 1.8203327 1.8405495 1.8949076 1.9254809 1.9438598 1.9938737 1.9995494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38851 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446527 -3.2446515 -3.2397169 -3.2397118 -3.2142346 -3.2142255 -1.9876577 -1.9875588 -1.9837952 -1.9836430 -1.9834665 -1.9834548 -1.9815144 -1.9814072 -1.9779191 -1.9778177 -1.9776348 -1.9775671 -1.9771594 -1.9770999 -1.9767180 -1.9765846 -1.9746791 -1.9744882 -1.9732204 -1.9730534 -0.3920096 -0.3379108 -0.1303835 -0.1285828 0.1720967 0.2166259 0.3188994 0.3830412 0.4116013 0.4877637 0.5211173 0.5258691 0.5466592 0.5469056 0.5992983 0.6065489 0.6067612 0.6078431 0.7740447 0.8055427 0.8469470 0.8604935 0.8871095 0.9167542 1.1038249 1.1129876 1.2799637 1.2870584 1.3184420 1.3232772 1.4654419 1.4945780 1.5008494 1.5047022 1.5690805 1.6152403 1.6662479 1.6770186 1.6905839 1.7761464 1.7764852 1.8197951 1.8399191 1.8943282 1.9263374 1.9432066 1.9941091 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38739 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446527 -3.2446515 -3.2397170 -3.2397118 -3.2142346 -3.2142255 -1.9876582 -1.9875583 -1.9837960 -1.9836422 -1.9834665 -1.9834547 -1.9815149 -1.9814068 -1.9779196 -1.9778171 -1.9776355 -1.9775665 -1.9771597 -1.9770993 -1.9767189 -1.9765843 -1.9746802 -1.9744874 -1.9732210 -1.9730524 -0.3922329 -0.3375963 -0.1304445 -0.1286104 0.1719899 0.2169668 0.3184729 0.3832245 0.4112580 0.4881378 0.5210595 0.5258375 0.5466540 0.5469031 0.5991920 0.6065554 0.6067680 0.6078641 0.7738153 0.8053852 0.8474195 0.8602272 0.8875895 0.9170352 1.1037811 1.1130301 1.2798088 1.2870030 1.3186568 1.3233672 1.4648514 1.4946523 1.5005569 1.5045163 1.5692553 1.6150622 1.6665990 1.6764618 1.6913012 1.7758667 1.7765307 1.8192628 1.8392901 1.8937420 1.9271944 1.9425543 1.9943422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38626 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446527 -3.2446515 -3.2397170 -3.2397118 -3.2142347 -3.2142254 -1.9876586 -1.9875578 -1.9837968 -1.9836413 -1.9834666 -1.9834545 -1.9815154 -1.9814063 -1.9779200 -1.9778165 -1.9776362 -1.9775659 -1.9771601 -1.9770986 -1.9767199 -1.9765840 -1.9746813 -1.9744865 -1.9732216 -1.9730514 -0.3924556 -0.3372815 -0.1305062 -0.1286382 0.1718843 0.2173087 0.3180462 0.3834066 0.4109151 0.4885107 0.5210017 0.5258050 0.5466487 0.5469007 0.5990848 0.6065621 0.6067748 0.6078852 0.7735871 0.8052316 0.8478933 0.8599613 0.8880690 0.9173159 1.1037373 1.1130725 1.2796536 1.2869469 1.3188738 1.3234550 1.4642502 1.4947228 1.5002765 1.5043352 1.5694314 1.6148847 1.6669511 1.6759053 1.6920112 1.7752499 1.7769130 1.8187358 1.8386624 1.8931493 1.9280520 1.9419031 1.9945725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38514 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446527 -3.2446515 -3.2397170 -3.2397117 -3.2142347 -3.2142254 -1.9876590 -1.9875573 -1.9837976 -1.9836405 -1.9834667 -1.9834544 -1.9815159 -1.9814058 -1.9779205 -1.9778158 -1.9776369 -1.9775653 -1.9771604 -1.9770980 -1.9767208 -1.9765837 -1.9746824 -1.9744857 -1.9732222 -1.9730504 -0.3926777 -0.3369664 -0.1305686 -0.1286661 0.1717797 0.2176517 0.3176194 0.3835874 0.4105726 0.4888822 0.5209437 0.5257717 0.5466434 0.5468982 0.5989767 0.6065689 0.6067816 0.6079065 0.7733602 0.8050819 0.8483685 0.8596958 0.8885479 0.9175963 1.1036937 1.1131147 1.2794983 1.2868899 1.3190932 1.3235406 1.4636388 1.4947891 1.5000080 1.5041593 1.5696088 1.6147078 1.6673043 1.6753494 1.6927136 1.7746350 1.7772934 1.8182143 1.8380361 1.8925505 1.9289102 1.9412529 1.9947994 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38401 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446527 -3.2446515 -3.2397170 -3.2397117 -3.2142348 -3.2142254 -1.9876594 -1.9875568 -1.9837984 -1.9836396 -1.9834667 -1.9834542 -1.9815164 -1.9814053 -1.9779210 -1.9778152 -1.9776376 -1.9775647 -1.9771607 -1.9770974 -1.9767217 -1.9765834 -1.9746835 -1.9744848 -1.9732228 -1.9730494 -0.3928993 -0.3366511 -0.1306316 -0.1286943 0.1716763 0.2179957 0.3171924 0.3837668 0.4102305 0.4892524 0.5208855 0.5257375 0.5466380 0.5468956 0.5988678 0.6065757 0.6067884 0.6079279 0.7731345 0.8049360 0.8488448 0.8594307 0.8890263 0.9178764 1.1036502 1.1131569 1.2793427 1.2868322 1.3193148 1.3236240 1.4630176 1.4948508 1.4997512 1.5039889 1.5697874 1.6145314 1.6676584 1.6747939 1.6934084 1.7740218 1.7776717 1.8176985 1.8374112 1.8919458 1.9297689 1.9406038 1.9950222 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38288 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446527 -3.2446515 -3.2397171 -3.2397117 -3.2142348 -3.2142253 -1.9876598 -1.9875563 -1.9837992 -1.9836387 -1.9834668 -1.9834540 -1.9815168 -1.9814049 -1.9779214 -1.9778146 -1.9776383 -1.9775641 -1.9771610 -1.9770967 -1.9767227 -1.9765831 -1.9746846 -1.9744839 -1.9732234 -1.9730484 -0.3931202 -0.3363354 -0.1306952 -0.1287227 0.1715739 0.2183409 0.3167653 0.3839450 0.4098888 0.4896212 0.5208273 0.5257025 0.5466327 0.5468931 0.5987579 0.6065827 0.6067952 0.6079495 0.7729101 0.8047941 0.8493224 0.8591660 0.8895041 0.9181563 1.1036068 1.1131990 1.2791869 1.2867735 1.3195387 1.3237050 1.4623871 1.4949076 1.4995058 1.5038246 1.5699669 1.6143556 1.6680135 1.6742388 1.6940954 1.7734105 1.7780480 1.8171884 1.8367876 1.8913354 1.9306281 1.9399557 1.9952405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38176 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446527 -3.2446515 -3.2397171 -3.2397116 -3.2142349 -3.2142253 -1.9876602 -1.9875558 -1.9838000 -1.9836379 -1.9834668 -1.9834539 -1.9815173 -1.9814044 -1.9779219 -1.9778140 -1.9776390 -1.9775635 -1.9771613 -1.9770961 -1.9767236 -1.9765828 -1.9746857 -1.9744831 -1.9732240 -1.9730474 -0.3933406 -0.3360194 -0.1307595 -0.1287512 0.1714727 0.2186871 0.3163380 0.3841219 0.4095474 0.4899886 0.5207689 0.5256666 0.5466272 0.5468905 0.5986472 0.6065897 0.6068020 0.6079712 0.7726869 0.8046562 0.8498012 0.8589016 0.8899813 0.9184359 1.1035635 1.1132410 1.2790310 1.2867140 1.3197649 1.3237836 1.4617476 1.4949590 1.4992716 1.5036667 1.5701474 1.6141804 1.6683697 1.6736843 1.6947745 1.7728010 1.7784221 1.8166842 1.8361653 1.8907197 1.9314879 1.9393087 1.9954536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38063 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252555 -3.2446555 -3.2446516 -3.2397179 -3.2397118 -3.2142349 -3.2142290 -1.9876628 -1.9875553 -1.9838071 -1.9836418 -1.9834676 -1.9834537 -1.9815379 -1.9814075 -1.9779241 -1.9778859 -1.9776496 -1.9775650 -1.9771687 -1.9770956 -1.9767248 -1.9765825 -1.9746880 -1.9745274 -1.9732246 -1.9730464 -0.3935605 -0.3357035 -0.1308245 -0.1287801 0.1713724 0.2190337 0.3159106 0.3842934 0.4092050 0.4903544 0.5207103 0.5256278 0.5466181 0.5468761 0.5985293 0.6065720 0.6068085 0.6079927 0.7724620 0.8045137 0.8502811 0.8586374 0.8904575 0.9187117 1.1035178 1.1132828 1.2788748 1.2866535 1.3199921 1.3238598 1.4610996 1.4950046 1.4990460 1.5035155 1.5703286 1.6139997 1.6687267 1.6731298 1.6954453 1.7721843 1.7787874 1.8161861 1.8355444 1.8900983 1.9323481 1.9386627 1.9956555 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37950 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252555 -3.2446555 -3.2446515 -3.2397180 -3.2397118 -3.2142349 -3.2142289 -1.9876632 -1.9875548 -1.9838079 -1.9836410 -1.9834677 -1.9834536 -1.9815383 -1.9814070 -1.9779246 -1.9778854 -1.9776503 -1.9775644 -1.9771691 -1.9770949 -1.9767257 -1.9765822 -1.9746891 -1.9745266 -1.9732252 -1.9730454 -0.3937798 -0.3353869 -0.1308901 -0.1288091 0.1712734 0.2193821 0.3154831 0.3844678 0.4088643 0.4907189 0.5206517 0.5255902 0.5466126 0.5468734 0.5984169 0.6065792 0.6068153 0.6080147 0.7722412 0.8043838 0.8507622 0.8583739 0.8909335 0.9189907 1.1034747 1.1133246 1.2787186 1.2865922 1.3202228 1.3239335 1.4604436 1.4950438 1.4988331 1.5033719 1.5705105 1.6138255 1.6690848 1.6725764 1.6961079 1.7715785 1.7791572 1.8156943 1.8349248 1.8894726 1.9332089 1.9380178 1.9958568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37838 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252555 -3.2446555 -3.2446515 -3.2397180 -3.2397117 -3.2142350 -3.2142289 -1.9876636 -1.9875543 -1.9838087 -1.9836402 -1.9834677 -1.9834534 -1.9815388 -1.9814066 -1.9779250 -1.9778849 -1.9776510 -1.9775638 -1.9771694 -1.9770943 -1.9767267 -1.9765819 -1.9746902 -1.9745258 -1.9732258 -1.9730444 -0.3939984 -0.3350701 -0.1309564 -0.1288382 0.1711754 0.2197315 0.3150556 0.3846409 0.4085240 0.4910819 0.5205929 0.5255517 0.5466070 0.5468707 0.5983036 0.6065865 0.6068222 0.6080368 0.7720216 0.8042581 0.8512445 0.8581107 0.8914088 0.9192695 1.1034317 1.1133663 1.2785622 1.2865300 1.3204557 1.3240046 1.4597801 1.4950762 1.4986305 1.5032361 1.5706931 1.6136519 1.6694440 1.6720235 1.6967621 1.7709745 1.7795248 1.8152090 1.8343066 1.8888422 1.9340702 1.9373739 1.9960514 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37725 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252555 -3.2446555 -3.2446515 -3.2397180 -3.2397117 -3.2142350 -3.2142289 -1.9876641 -1.9875538 -1.9838095 -1.9836394 -1.9834678 -1.9834532 -1.9815393 -1.9814061 -1.9779255 -1.9778845 -1.9776517 -1.9775633 -1.9771697 -1.9770937 -1.9767276 -1.9765816 -1.9746912 -1.9745250 -1.9732264 -1.9730434 -0.3942166 -0.3347530 -0.1310233 -0.1288675 0.1710786 0.2200819 0.3146281 0.3848127 0.4081840 0.4914433 0.5205340 0.5255124 0.5466015 0.5468680 0.5981894 0.6065939 0.6068290 0.6080590 0.7718033 0.8041365 0.8517279 0.8578479 0.8918836 0.9195479 1.1033888 1.1134080 1.2784057 1.2864667 1.3206909 1.3240732 1.4591094 1.4951014 1.4984379 1.5031087 1.5708761 1.6134788 1.6698042 1.6714713 1.6974078 1.7703723 1.7798900 1.8147303 1.8336897 1.8882075 1.9349320 1.9367311 1.9962388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37613 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252555 -3.2446555 -3.2446515 -3.2397180 -3.2397117 -3.2142351 -3.2142288 -1.9876645 -1.9875533 -1.9838103 -1.9836386 -1.9834678 -1.9834531 -1.9815398 -1.9814056 -1.9779259 -1.9778840 -1.9776524 -1.9775627 -1.9771700 -1.9770930 -1.9767286 -1.9765814 -1.9746923 -1.9745243 -1.9732269 -1.9730424 -0.3944341 -0.3344356 -0.1310908 -0.1288970 0.1709829 0.2204335 0.3142005 0.3849833 0.4078444 0.4918033 0.5204750 0.5254722 0.5465959 0.5468652 0.5980744 0.6066013 0.6068359 0.6080813 0.7715862 0.8040190 0.8522124 0.8575855 0.8923577 0.9198261 1.1033460 1.1134495 1.2782491 1.2864024 1.3209283 1.3241390 1.4584322 1.4951188 1.4982548 1.5029900 1.5710595 1.6133063 1.6701653 1.6709197 1.6980446 1.7697721 1.7802529 1.8142583 1.8330742 1.8875685 1.9357942 1.9360894 1.9964186 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37500 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252554 -3.2446555 -3.2446515 -3.2397181 -3.2397117 -3.2142351 -3.2142288 -1.9876649 -1.9875528 -1.9838111 -1.9836377 -1.9834679 -1.9834529 -1.9815403 -1.9814052 -1.9779263 -1.9778835 -1.9776531 -1.9775621 -1.9771703 -1.9770924 -1.9767295 -1.9765811 -1.9746934 -1.9745235 -1.9732275 -1.9730414 -0.3946510 -0.3341179 -0.1311590 -0.1289266 0.1708883 0.2207861 0.3137729 0.3851527 0.4075052 0.4921616 0.5204159 0.5254311 0.5465903 0.5468625 0.5979586 0.6066089 0.6068428 0.6081038 0.7713703 0.8039057 0.8526979 0.8573236 0.8928311 0.9201039 1.1033033 1.1134910 1.2780924 1.2863371 1.3211679 1.3242021 1.4577487 1.4951280 1.4980811 1.5028807 1.5712432 1.6131343 1.6703687 1.6705275 1.6986725 1.7691736 1.7806134 1.8137934 1.8324600 1.8869257 1.9354487 1.9366569 1.9965904 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37387 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252554 -3.2446555 -3.2446515 -3.2397181 -3.2397116 -3.2142352 -3.2142287 -1.9876653 -1.9875523 -1.9838119 -1.9836369 -1.9834679 -1.9834527 -1.9815408 -1.9814047 -1.9779268 -1.9778830 -1.9776539 -1.9775616 -1.9771706 -1.9770917 -1.9767304 -1.9765808 -1.9746945 -1.9745227 -1.9732281 -1.9730404 -0.3948674 -0.3338000 -0.1312279 -0.1289565 0.1707947 0.2211397 0.3133453 0.3853208 0.4071662 0.4925183 0.5203566 0.5253891 0.5465846 0.5468597 0.5978420 0.6066166 0.6068498 0.6081264 0.7711556 0.8037967 0.8531845 0.8570620 0.8933038 0.9203814 1.1032607 1.1135323 1.2779356 1.2862708 1.3214098 1.3242625 1.4570596 1.4951287 1.4979164 1.5027810 1.5714272 1.6129628 1.6698185 1.6708907 1.6992914 1.7685771 1.7809714 1.8133355 1.8318472 1.8862790 1.9348091 1.9375200 1.9967537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37275 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252554 -3.2446556 -3.2446515 -3.2397181 -3.2397116 -3.2142352 -3.2142287 -1.9876657 -1.9875518 -1.9838127 -1.9836361 -1.9834680 -1.9834526 -1.9815413 -1.9814042 -1.9779272 -1.9778825 -1.9776546 -1.9775610 -1.9771709 -1.9770911 -1.9767314 -1.9765805 -1.9746956 -1.9745219 -1.9732287 -1.9730394 -0.3950832 -0.3334817 -0.1312974 -0.1289865 0.1707023 0.2214944 0.3129176 0.3854877 0.4068276 0.4928734 0.5202973 0.5253462 0.5465789 0.5468569 0.5977245 0.6066243 0.6068567 0.6081491 0.7709421 0.8036919 0.8536722 0.8568008 0.8937758 0.9206587 1.1032182 1.1135736 1.2777788 1.2862033 1.3216538 1.3243200 1.4563651 1.4951203 1.4977604 1.5026913 1.5716113 1.6127918 1.6692690 1.6712549 1.6999009 1.7679824 1.7813270 1.8128851 1.8312356 1.8856288 1.9341706 1.9383836 1.9969081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37162 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252554 -3.2446556 -3.2446515 -3.2397182 -3.2397116 -3.2142352 -3.2142287 -1.9876662 -1.9875513 -1.9838135 -1.9836353 -1.9834680 -1.9834524 -1.9815418 -1.9814038 -1.9779277 -1.9778820 -1.9776553 -1.9775604 -1.9771712 -1.9770905 -1.9767323 -1.9765803 -1.9746967 -1.9745211 -1.9732292 -1.9730384 -0.3952984 -0.3331632 -0.1313676 -0.1290167 0.1706109 0.2218502 0.3124901 0.3856534 0.4064893 0.4932268 0.5202379 0.5253025 0.5465732 0.5468540 0.5976063 0.6066322 0.6068637 0.6081719 0.7707298 0.8035913 0.8541609 0.8565400 0.8942471 0.9209356 1.1031758 1.1136148 1.2776219 1.2861347 1.3219001 1.3243745 1.4556658 1.4951027 1.4976128 1.5026121 1.5717954 1.6126213 1.6687202 1.6716201 1.7005010 1.7673896 1.7816799 1.8124421 1.8306254 1.8849753 1.9335332 1.9392476 1.9970533 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37050 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252554 -3.2446556 -3.2446514 -3.2397182 -3.2397115 -3.2142353 -3.2142286 -1.9876666 -1.9875508 -1.9838143 -1.9836345 -1.9834681 -1.9834522 -1.9815422 -1.9814033 -1.9779281 -1.9778816 -1.9776560 -1.9775598 -1.9771715 -1.9770898 -1.9767333 -1.9765800 -1.9746977 -1.9745203 -1.9732298 -1.9730373 -0.3955131 -0.3328445 -0.1314385 -0.1290470 0.1705206 0.2222070 0.3120625 0.3858179 0.4061514 0.4935785 0.5201783 0.5252579 0.5465674 0.5468512 0.5974873 0.6066401 0.6068707 0.6081949 0.7705187 0.8034951 0.8546506 0.8562797 0.8947177 0.9212122 1.1031336 1.1136559 1.2774649 1.2860649 1.3221486 1.3244261 1.4549622 1.4950755 1.4974734 1.5025435 1.5719795 1.6124514 1.6681722 1.6719863 1.7010915 1.7667987 1.7820301 1.8120069 1.8300165 1.8843187 1.9328968 1.9401120 1.9971889 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36937 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252553 -3.2446551 -3.2446514 -3.2397178 -3.2397112 -3.2142352 -3.2142280 -1.9876666 -1.9875498 -1.9838116 -1.9836253 -1.9834604 -1.9834514 -1.9815420 -1.9813989 -1.9779256 -1.9778761 -1.9776316 -1.9775501 -1.9771673 -1.9770829 -1.9767331 -1.9765781 -1.9746987 -1.9745195 -1.9732279 -1.9729673 -0.3957271 -0.3325254 -0.1315100 -0.1290775 0.1704314 0.2225649 0.3116351 0.3859818 0.4058144 0.4939292 0.5201200 0.5252124 0.5465647 0.5468525 0.5973708 0.6066519 0.6068788 0.6082184 0.7703137 0.8034050 0.8551414 0.8560199 0.8951876 0.9214901 1.1030915 1.1136979 1.2773081 1.2859940 1.3223997 1.3244747 1.4542546 1.4950394 1.4973419 1.5024857 1.5721636 1.6122830 1.6676253 1.6723544 1.7016725 1.7662127 1.7823783 1.8115841 1.8294104 1.8836592 1.9322625 1.9409792 1.9973181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36824 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252553 -3.2446551 -3.2446514 -3.2397178 -3.2397112 -3.2142353 -3.2142279 -1.9876670 -1.9875493 -1.9838124 -1.9836245 -1.9834605 -1.9834512 -1.9815424 -1.9813985 -1.9779261 -1.9778756 -1.9776323 -1.9775496 -1.9771676 -1.9770823 -1.9767340 -1.9765779 -1.9746998 -1.9745187 -1.9732284 -1.9729664 -0.3959406 -0.3322061 -0.1315821 -0.1291082 0.1703432 0.2229238 0.3112077 0.3861439 0.4054771 0.4942774 0.5200602 0.5251660 0.5465588 0.5468496 0.5972503 0.6066600 0.6068859 0.6082416 0.7701050 0.8033175 0.8556330 0.8557604 0.8956567 0.9217661 1.1030495 1.1137388 1.2771511 1.2859218 1.3226526 1.3245201 1.4535434 1.4949927 1.4972178 1.5024388 1.5723474 1.6121141 1.6670790 1.6727226 1.7022432 1.7656256 1.7827230 1.8111650 1.8288041 1.8829968 1.9316283 1.9418443 1.9974336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36712 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252553 -3.2446551 -3.2446514 -3.2397178 -3.2397111 -3.2142353 -3.2142279 -1.9876674 -1.9875488 -1.9838132 -1.9836238 -1.9834605 -1.9834510 -1.9815429 -1.9813980 -1.9779266 -1.9778751 -1.9776330 -1.9775490 -1.9771678 -1.9770816 -1.9767350 -1.9765776 -1.9747009 -1.9745179 -1.9732290 -1.9729656 -0.3961535 -0.3318866 -0.1316549 -0.1291390 0.1702561 0.2232837 0.3107804 0.3863047 0.4051401 0.4946237 0.5200004 0.5251188 0.5465530 0.5468467 0.5971289 0.6066681 0.6068930 0.6082650 0.7698975 0.8032344 0.8555013 0.8561257 0.8961251 0.9220417 1.1030076 1.1137796 1.2769941 1.2858483 1.3229076 1.3245624 1.4528292 1.4949360 1.4971011 1.5024029 1.5725309 1.6119456 1.6665335 1.6730918 1.7028037 1.7650403 1.7830648 1.8107543 1.8281992 1.8823319 1.9309952 1.9427098 1.9975387 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36599 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252553 -3.2446551 -3.2446514 -3.2397179 -3.2397111 -3.2142354 -3.2142279 -1.9876678 -1.9875483 -1.9838140 -1.9836230 -1.9834606 -1.9834509 -1.9815434 -1.9813976 -1.9779270 -1.9778747 -1.9776338 -1.9775485 -1.9771681 -1.9770810 -1.9767359 -1.9765774 -1.9747020 -1.9745172 -1.9732295 -1.9729648 -0.3963658 -0.3315668 -0.1317284 -0.1291700 0.1701701 0.2236447 0.3103532 0.3864644 0.4048034 0.4949683 0.5199405 0.5250707 0.5465471 0.5468437 0.5970069 0.6066764 0.6069001 0.6082884 0.7696912 0.8031556 0.8552426 0.8566193 0.8965927 0.9223170 1.1029658 1.1138203 1.2768371 1.2857736 1.3231647 1.3246014 1.4521122 1.4948697 1.4969913 1.5023779 1.5727141 1.6117776 1.6659890 1.6734621 1.7033539 1.7644571 1.7834036 1.8103521 1.8275955 1.8816646 1.9303632 1.9435757 1.9976330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36486 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252553 -3.2446552 -3.2446514 -3.2397179 -3.2397111 -3.2142354 -3.2142278 -1.9876683 -1.9875478 -1.9838148 -1.9836222 -1.9834606 -1.9834507 -1.9815439 -1.9813971 -1.9779274 -1.9778742 -1.9776345 -1.9775479 -1.9771683 -1.9770803 -1.9767369 -1.9765771 -1.9747031 -1.9745164 -1.9732300 -1.9729640 -0.3965775 -0.3312467 -0.1318026 -0.1292012 0.1700851 0.2240067 0.3099261 0.3866229 0.4044671 0.4953109 0.5198805 0.5250217 0.5465412 0.5468407 0.5968841 0.6066848 0.6069073 0.6083120 0.7694861 0.8030814 0.8549843 0.8571138 0.8970594 0.9225920 1.1029241 1.1138608 1.2766802 1.2856975 1.3234241 1.3246371 1.4513929 1.4947937 1.4968883 1.5023636 1.5728969 1.6116101 1.6654454 1.6738333 1.7038937 1.7638757 1.7837394 1.8099587 1.8269931 1.8809951 1.9297323 1.9444418 1.9977166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36374 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252553 -3.2446552 -3.2446514 -3.2397179 -3.2397111 -3.2142355 -3.2142278 -1.9876687 -1.9875473 -1.9838156 -1.9836214 -1.9834607 -1.9834505 -1.9815443 -1.9813967 -1.9779279 -1.9778737 -1.9776352 -1.9775474 -1.9771686 -1.9770797 -1.9767378 -1.9765769 -1.9747041 -1.9745156 -1.9732306 -1.9729632 -0.3967886 -0.3309263 -0.1318774 -0.1292325 0.1700012 0.2243698 0.3094991 0.3867802 0.4041310 0.4956516 0.5198204 0.5249718 0.5465352 0.5468377 0.5967606 0.6066932 0.6069145 0.6083357 0.7692821 0.8030116 0.8547265 0.8576092 0.8975254 0.9228666 1.1028825 1.1139013 1.2765232 1.2856200 1.3236856 1.3246695 1.4506717 1.4947083 1.4967918 1.5023597 1.5730792 1.6114431 1.6649027 1.6742055 1.7044227 1.7632963 1.7840720 1.8095743 1.8263920 1.8803235 1.9291025 1.9453083 1.9977891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36261 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252553 -3.2446552 -3.2446514 -3.2397179 -3.2397110 -3.2142355 -3.2142277 -1.9876691 -1.9875468 -1.9838164 -1.9836207 -1.9834607 -1.9834504 -1.9815448 -1.9813962 -1.9779283 -1.9778733 -1.9776360 -1.9775468 -1.9771688 -1.9770791 -1.9767387 -1.9765767 -1.9747052 -1.9745148 -1.9732311 -1.9729624 -0.3969992 -0.3306058 -0.1319529 -0.1292640 0.1699184 0.2247339 0.3090724 0.3869364 0.4037952 0.4959904 0.5197602 0.5249211 0.5465292 0.5468347 0.5966363 0.6067017 0.6069217 0.6083596 0.7690793 0.8029463 0.8544691 0.8581055 0.8979906 0.9231409 1.1028411 1.1139417 1.2763663 1.2855411 1.3239493 1.3246985 1.4499489 1.4946139 1.4967016 1.5023660 1.5732609 1.6112766 1.6643611 1.6745788 1.7049409 1.7627188 1.7844013 1.8091991 1.8257922 1.8796500 1.9284738 1.9461751 1.9978504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36149 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252552 -3.2446552 -3.2446514 -3.2397180 -3.2397110 -3.2142355 -3.2142277 -1.9876695 -1.9875463 -1.9838172 -1.9836199 -1.9834608 -1.9834502 -1.9815453 -1.9813958 -1.9779288 -1.9778728 -1.9776367 -1.9775463 -1.9771691 -1.9770784 -1.9767397 -1.9765765 -1.9747063 -1.9745140 -1.9732316 -1.9729616 -0.3972092 -0.3302849 -0.1320290 -0.1292956 0.1698366 0.2250990 0.3086457 0.3870914 0.4034598 0.4963272 0.5197000 0.5248695 0.5465232 0.5468316 0.5965115 0.6067103 0.6069290 0.6083835 0.7688777 0.8028854 0.8542122 0.8586028 0.8984550 0.9234148 1.1027998 1.1139820 1.2762095 1.2854607 1.3242151 1.3247239 1.4492249 1.4945108 1.4966174 1.5023822 1.5734420 1.6111105 1.6638205 1.6749531 1.7054480 1.7621432 1.7847272 1.8088335 1.8251937 1.8789748 1.9278463 1.9470421 1.9979004 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36036 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252552 -3.2446553 -3.2446513 -3.2397183 -3.2397110 -3.2142358 -3.2142278 -1.9876718 -1.9875459 -1.9838291 -1.9836260 -1.9834708 -1.9834508 -1.9815475 -1.9814010 -1.9779305 -1.9778744 -1.9776377 -1.9775458 -1.9771697 -1.9770789 -1.9767532 -1.9766075 -1.9747129 -1.9745190 -1.9732345 -1.9729782 -0.3974186 -0.3299638 -0.1321060 -0.1293274 0.1697557 0.2254651 0.3082192 0.3872451 0.4031246 0.4966605 0.5196367 0.5248168 0.5465171 0.5468280 0.5963837 0.6067185 0.6069359 0.6084071 0.7686770 0.8028292 0.8539554 0.8590974 0.8989184 0.9236882 1.1027581 1.1140222 1.2760526 1.2853787 1.3244830 1.3247458 1.4484983 1.4943961 1.4965391 1.5024070 1.5736223 1.6109438 1.6632798 1.6753279 1.7059439 1.7615689 1.7850496 1.8084759 1.8245961 1.8782978 1.9272177 1.9479093 1.9979345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35923 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252552 -3.2446553 -3.2446513 -3.2397183 -3.2397110 -3.2142359 -3.2142277 -1.9876722 -1.9875454 -1.9838299 -1.9836252 -1.9834708 -1.9834506 -1.9815479 -1.9814006 -1.9779309 -1.9778739 -1.9776384 -1.9775453 -1.9771699 -1.9770782 -1.9767542 -1.9766073 -1.9747140 -1.9745182 -1.9732350 -1.9729774 -0.3976273 -0.3296425 -0.1321835 -0.1293593 0.1696760 0.2258323 0.3077930 0.3873978 0.4027897 0.4969931 0.5195763 0.5247635 0.5465111 0.5468249 0.5962575 0.6067273 0.6069433 0.6084313 0.7684777 0.8027774 0.8536993 0.8595963 0.8993811 0.9239614 1.1027170 1.1140623 1.2758959 1.2852953 1.3247532 1.3247640 1.4477730 1.4942769 1.4964663 1.5024415 1.5738020 1.6107787 1.6627413 1.6757042 1.7064285 1.7609973 1.7853684 1.8081299 1.8240001 1.8776195 1.9265924 1.9487769 1.9979618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35811 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252552 -3.2446553 -3.2446513 -3.2397184 -3.2397109 -3.2142359 -3.2142277 -1.9876726 -1.9875449 -1.9838308 -1.9836245 -1.9834709 -1.9834505 -1.9815484 -1.9814001 -1.9779313 -1.9778735 -1.9776391 -1.9775447 -1.9771701 -1.9770776 -1.9767551 -1.9766071 -1.9747151 -1.9745175 -1.9732356 -1.9729766 -0.3978355 -0.3293209 -0.1322616 -0.1293913 0.1695973 0.2262005 0.3073670 0.3875494 0.4024551 0.4973237 0.5195158 0.5247093 0.5465050 0.5468218 0.5961306 0.6067362 0.6069507 0.6084556 0.7682796 0.8027303 0.8534437 0.8600961 0.8998429 0.9242343 1.1026761 1.1141023 1.2757392 1.2852103 1.3247786 1.3250254 1.4470476 1.4941504 1.4963990 1.5024844 1.5739808 1.6106140 1.6622040 1.6760815 1.7069014 1.7604276 1.7856835 1.8077941 1.8234053 1.8769400 1.9259682 1.9496446 1.9979777 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35698 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252552 -3.2446553 -3.2446513 -3.2397184 -3.2397109 -3.2142360 -3.2142277 -1.9876730 -1.9875444 -1.9838316 -1.9836237 -1.9834709 -1.9834503 -1.9815488 -1.9813997 -1.9779318 -1.9778730 -1.9776399 -1.9775442 -1.9771703 -1.9770769 -1.9767561 -1.9766069 -1.9747162 -1.9745167 -1.9732361 -1.9729757 -0.3980432 -0.3289991 -0.1323404 -0.1294235 0.1695197 0.2265698 0.3069412 0.3876998 0.4021208 0.4976521 0.5194553 0.5246543 0.5464988 0.5468187 0.5960031 0.6067451 0.6069582 0.6084800 0.7680827 0.8026877 0.8531885 0.8605968 0.9003039 0.9245068 1.1026353 1.1141422 1.2755827 1.2851236 1.3247895 1.3252998 1.4463224 1.4940169 1.4963369 1.5025354 1.5741588 1.6104497 1.6616678 1.6764598 1.7073626 1.7598599 1.7859947 1.8074688 1.8228118 1.8762593 1.9253451 1.9505126 1.9979821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35586 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252552 -3.2446554 -3.2446513 -3.2397184 -3.2397109 -3.2142360 -3.2142276 -1.9876734 -1.9875439 -1.9838324 -1.9836230 -1.9834710 -1.9834501 -1.9815493 -1.9813992 -1.9779322 -1.9778725 -1.9776406 -1.9775436 -1.9771706 -1.9770763 -1.9767571 -1.9766068 -1.9747173 -1.9745160 -1.9732366 -1.9729749 -0.3982502 -0.3286771 -0.1324199 -0.1294559 0.1694431 0.2269400 0.3065156 0.3878490 0.4017868 0.4979783 0.5193947 0.5245985 0.5464927 0.5468155 0.5958750 0.6067541 0.6069657 0.6085046 0.7678869 0.8026497 0.8529337 0.8610983 0.9007639 0.9247789 1.1025946 1.1141820 1.2754262 1.2850353 1.3247965 1.3255763 1.4455978 1.4938770 1.4962798 1.5025939 1.5743357 1.6102859 1.6611329 1.6768390 1.7078119 1.7592942 1.7863019 1.8071542 1.8222195 1.8755776 1.9247231 1.9513807 1.9979752 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35473 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252551 -3.2446554 -3.2446513 -3.2397185 -3.2397109 -3.2142360 -3.2142276 -1.9876738 -1.9875434 -1.9838332 -1.9836222 -1.9834710 -1.9834500 -1.9815498 -1.9813988 -1.9779327 -1.9778721 -1.9776413 -1.9775431 -1.9771708 -1.9770757 -1.9767580 -1.9766066 -1.9747184 -1.9745153 -1.9732371 -1.9729741 -0.3984566 -0.3283548 -0.1325000 -0.1294883 0.1693675 0.2273113 0.3060903 0.3879972 0.4014531 0.4983023 0.5193340 0.5245419 0.5464865 0.5468123 0.5957463 0.6067632 0.6069732 0.6085292 0.7676923 0.8026164 0.8526794 0.8616005 0.9012231 0.9250507 1.1025541 1.1142216 1.2752699 1.2849453 1.3247996 1.3258549 1.4448740 1.4937312 1.4962275 1.5026596 1.5745117 1.6101225 1.6605992 1.6772193 1.7082491 1.7587304 1.7866050 1.8068506 1.8216284 1.8748950 1.9241022 1.9522491 1.9979569 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35360 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252551 -3.2446554 -3.2446513 -3.2397185 -3.2397108 -3.2142361 -3.2142275 -1.9876742 -1.9875428 -1.9838340 -1.9836215 -1.9834711 -1.9834498 -1.9815502 -1.9813983 -1.9779331 -1.9778716 -1.9776420 -1.9775425 -1.9771710 -1.9770750 -1.9767590 -1.9766064 -1.9747195 -1.9745145 -1.9732376 -1.9729733 -0.3986625 -0.3280323 -0.1325809 -0.1295209 0.1692930 0.2276836 0.3056653 0.3881442 0.4011196 0.4986240 0.5192733 0.5244844 0.5464803 0.5468092 0.5956171 0.6067724 0.6069808 0.6085540 0.7674988 0.8025877 0.8524256 0.8621036 0.9016813 0.9253221 1.1025136 1.1142612 1.2751136 1.2848535 1.3247988 1.3261357 1.4441514 1.4935798 1.4961799 1.5027319 1.5746866 1.6099596 1.6600667 1.6776006 1.7086741 1.7581687 1.7869038 1.8065583 1.8210385 1.8742117 1.9234825 1.9531175 1.9979274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35248 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252551 -3.2446554 -3.2446513 -3.2397185 -3.2397108 -3.2142361 -3.2142275 -1.9876746 -1.9875423 -1.9838348 -1.9836207 -1.9834711 -1.9834496 -1.9815507 -1.9813979 -1.9779335 -1.9778711 -1.9776427 -1.9775420 -1.9771712 -1.9770744 -1.9767599 -1.9766062 -1.9747206 -1.9745138 -1.9732381 -1.9729725 -0.3988677 -0.3277095 -0.1326623 -0.1295537 0.1692194 0.2280569 0.3052406 0.3882902 0.4007865 0.4989433 0.5192125 0.5244262 0.5464740 0.5468059 0.5954873 0.6067816 0.6069884 0.6085789 0.7673065 0.8025637 0.8521722 0.8626075 0.9021387 0.9255931 1.1024733 1.1143007 1.2749575 1.2847599 1.3247940 1.3264186 1.4434302 1.4934234 1.4961367 1.5028104 1.5748604 1.6097971 1.6595356 1.6779829 1.7090866 1.7576089 1.7871981 1.8062775 1.8204498 1.8735278 1.9228639 1.9539860 1.9978868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35135 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252551 -3.2446554 -3.2446512 -3.2397185 -3.2397108 -3.2142362 -3.2142275 -1.9876750 -1.9875418 -1.9838356 -1.9836200 -1.9834712 -1.9834495 -1.9815511 -1.9813974 -1.9779340 -1.9778707 -1.9776435 -1.9775414 -1.9771714 -1.9770737 -1.9767609 -1.9766060 -1.9747216 -1.9745130 -1.9732387 -1.9729717 -0.3990724 -0.3273865 -0.1327445 -0.1295865 0.1691469 0.2284313 0.3048162 0.3884350 0.4004536 0.4992603 0.5191517 0.5243672 0.5464677 0.5468027 0.5953569 0.6067909 0.6069961 0.6086039 0.7671153 0.8025444 0.8519193 0.8631121 0.9025951 0.9258637 1.1024332 1.1143401 1.2748016 1.2846644 1.3247851 1.3267035 1.4427108 1.4932623 1.4960980 1.5028947 1.5750330 1.6096350 1.6590058 1.6783662 1.7094866 1.7570512 1.7874878 1.8060084 1.8198624 1.8728434 1.9222465 1.9548547 1.9978351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35023 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252551 -3.2446554 -3.2446512 -3.2397186 -3.2397108 -3.2142362 -3.2142274 -1.9876754 -1.9875413 -1.9838364 -1.9836192 -1.9834712 -1.9834493 -1.9815516 -1.9813970 -1.9779344 -1.9778702 -1.9776442 -1.9775409 -1.9771716 -1.9770731 -1.9767619 -1.9766058 -1.9747227 -1.9745123 -1.9732392 -1.9729709 -0.3992765 -0.3270633 -0.1328273 -0.1296195 0.1690754 0.2288066 0.3043921 0.3885787 0.4001209 0.4995748 0.5190908 0.5243075 0.5464614 0.5467995 0.5952260 0.6068003 0.6070039 0.6086290 0.7669253 0.8025298 0.8516668 0.8636174 0.9030505 0.9261340 1.1023932 1.1143794 1.2746457 1.2845669 1.3247721 1.3269906 1.4419935 1.4930969 1.4960633 1.5029845 1.5752043 1.6094733 1.6584774 1.6787505 1.7098738 1.7564954 1.7877727 1.8057514 1.8192761 1.8721586 1.9216302 1.9557234 1.9977727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34910 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252551 -3.2446554 -3.2446512 -3.2397186 -3.2397107 -3.2142363 -3.2142274 -1.9876758 -1.9875408 -1.9838372 -1.9836185 -1.9834712 -1.9834491 -1.9815520 -1.9813965 -1.9779348 -1.9778697 -1.9776449 -1.9775403 -1.9771718 -1.9770724 -1.9767628 -1.9766057 -1.9747238 -1.9745116 -1.9732397 -1.9729700 -0.3994799 -0.3267399 -0.1329108 -0.1296526 0.1690049 0.2291829 0.3039684 0.3887214 0.3997886 0.4998869 0.5190299 0.5242470 0.5464551 0.5467962 0.5950947 0.6068098 0.6070117 0.6086542 0.7667364 0.8025198 0.8514148 0.8641236 0.9035051 0.9264039 1.1023533 1.1144186 1.2744900 1.2844675 1.3247548 1.3272798 1.4412785 1.4929276 1.4960328 1.5030793 1.5753742 1.6093121 1.6579504 1.6791358 1.7102482 1.7559417 1.7880526 1.8055067 1.8186909 1.8714735 1.9210150 1.9565921 1.9976995 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34797 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252551 -3.2446555 -3.2446512 -3.2397186 -3.2397107 -3.2142363 -3.2142274 -1.9876762 -1.9875403 -1.9838380 -1.9836178 -1.9834713 -1.9834489 -1.9815525 -1.9813961 -1.9779352 -1.9778693 -1.9776456 -1.9775398 -1.9771720 -1.9770718 -1.9767638 -1.9766055 -1.9747249 -1.9745108 -1.9732402 -1.9729692 -0.3996828 -0.3264162 -0.1329950 -0.1296859 0.1689355 0.2295603 0.3035450 0.3888629 0.3994565 0.5001964 0.5189690 0.5241858 0.5464488 0.5467929 0.5949628 0.6068194 0.6070196 0.6086795 0.7665486 0.8025146 0.8511632 0.8646304 0.9039586 0.9266733 1.1023135 1.1144576 1.2743345 1.2843660 1.3247333 1.3275711 1.4405660 1.4927548 1.4960061 1.5031788 1.5755428 1.6091512 1.6574248 1.6795221 1.7106096 1.7553900 1.7883274 1.8052746 1.8181069 1.8707884 1.9204010 1.9574608 1.9976159 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34685 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252550 -3.2446555 -3.2446512 -3.2397186 -3.2397107 -3.2142363 -3.2142273 -1.9876765 -1.9875398 -1.9838388 -1.9836170 -1.9834713 -1.9834488 -1.9815529 -1.9813956 -1.9779357 -1.9778688 -1.9776463 -1.9775392 -1.9771722 -1.9770711 -1.9767647 -1.9766053 -1.9747260 -1.9745101 -1.9732406 -1.9729684 -0.3998851 -0.3260924 -0.1330798 -0.1297192 0.1688670 0.2299386 0.3031220 0.3890034 0.3991247 0.5005033 0.5189080 0.5241239 0.5464424 0.5467896 0.5948305 0.6068290 0.6070275 0.6087050 0.7663619 0.8025142 0.8509121 0.8651380 0.9044112 0.9269424 1.1022739 1.1144966 1.2741791 1.2842625 1.3247075 1.3278645 1.4398565 1.4925787 1.4959831 1.5032827 1.5757100 1.6089908 1.6569008 1.6799095 1.7109577 1.7548404 1.7885970 1.8050553 1.8175241 1.8701032 1.9197882 1.9583296 1.9975220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34572 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252550 -3.2446555 -3.2446512 -3.2397187 -3.2397107 -3.2142364 -3.2142273 -1.9876769 -1.9875393 -1.9838396 -1.9836163 -1.9834714 -1.9834486 -1.9815534 -1.9813952 -1.9779361 -1.9778683 -1.9776470 -1.9775387 -1.9771724 -1.9770705 -1.9767657 -1.9766052 -1.9747271 -1.9745094 -1.9732411 -1.9729676 -0.4000868 -0.3257683 -0.1331653 -0.1297527 0.1687995 0.2303180 0.3026993 0.3891428 0.3987931 0.5008075 0.5188469 0.5240613 0.5464360 0.5467863 0.5946977 0.6068387 0.6070354 0.6087305 0.7661764 0.8025185 0.8506615 0.8656463 0.9048628 0.9272111 1.1022344 1.1145355 1.2740240 1.2841567 1.3246773 1.3281599 1.4391501 1.4923997 1.4959638 1.5033907 1.5758757 1.6088307 1.6563783 1.6802978 1.7112926 1.7542928 1.7888610 1.8048491 1.8169424 1.8694182 1.9191765 1.9591982 1.9974181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34459 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252550 -3.2446555 -3.2446512 -3.2397187 -3.2397106 -3.2142364 -3.2142273 -1.9876773 -1.9875388 -1.9838404 -1.9836155 -1.9834714 -1.9834484 -1.9815538 -1.9813947 -1.9779365 -1.9778679 -1.9776477 -1.9775381 -1.9771726 -1.9770698 -1.9767667 -1.9766050 -1.9747281 -1.9745087 -1.9732416 -1.9729668 -0.4002879 -0.3254440 -0.1332515 -0.1297863 0.1687330 0.2306984 0.3022771 0.3892811 0.3984618 0.5011091 0.5187859 0.5239981 0.5464295 0.5467830 0.5945645 0.6068484 0.6070435 0.6087562 0.7659920 0.8025275 0.8504114 0.8661552 0.9053134 0.9274793 1.1021951 1.1145742 1.2738689 1.2840488 1.3246427 1.3284575 1.4384471 1.4922180 1.4959480 1.5035025 1.5760398 1.6086711 1.6558573 1.6806871 1.7116141 1.7537472 1.7891194 1.8046563 1.8163618 1.8687333 1.9185660 1.9600668 1.9973043 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34347 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252550 -3.2446555 -3.2446512 -3.2397187 -3.2397106 -3.2142365 -3.2142272 -1.9876777 -1.9875383 -1.9838412 -1.9836148 -1.9834714 -1.9834482 -1.9815543 -1.9813943 -1.9779369 -1.9778674 -1.9776484 -1.9775376 -1.9771728 -1.9770692 -1.9767676 -1.9766049 -1.9747292 -1.9745079 -1.9732421 -1.9729660 -0.4004884 -0.3251195 -0.1333383 -0.1298200 0.1686675 0.2310797 0.3018553 0.3894184 0.3981308 0.5014078 0.5187248 0.5239343 0.5464231 0.5467796 0.5944309 0.6068583 0.6070516 0.6087820 0.7658087 0.8025414 0.8501617 0.8666649 0.9057630 0.9277472 1.1021559 1.1146129 1.2737141 1.2839385 1.3246035 1.3287571 1.4377477 1.4920339 1.4959356 1.5036179 1.5762023 1.6085118 1.6553380 1.6810774 1.7119220 1.7532037 1.7893719 1.8044770 1.8157824 1.8680488 1.9179566 1.9609353 1.9971810 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34234 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252550 -3.2446555 -3.2446511 -3.2397188 -3.2397106 -3.2142365 -3.2142272 -1.9876781 -1.9875378 -1.9838420 -1.9836141 -1.9834715 -1.9834481 -1.9815547 -1.9813938 -1.9779373 -1.9778670 -1.9776491 -1.9775370 -1.9771729 -1.9770686 -1.9767686 -1.9766047 -1.9747303 -1.9745072 -1.9732426 -1.9729652 -0.4006883 -0.3247948 -0.1334259 -0.1298538 0.1686030 0.2314620 0.3014339 0.3895546 0.3978000 0.5017038 0.5186636 0.5238699 0.5464166 0.5467763 0.5942970 0.6068682 0.6070597 0.6088078 0.7656265 0.8025600 0.8499125 0.8671752 0.9062115 0.9280146 1.1021168 1.1146514 1.2735595 1.2838260 1.3245598 1.3290589 1.4370522 1.4918476 1.4959265 1.5037366 1.5763632 1.6083529 1.6548203 1.6814687 1.7122163 1.7526622 1.7896184 1.8043115 1.8152040 1.8673647 1.9173484 1.9618036 1.9970483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34122 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252550 -3.2446555 -3.2446511 -3.2397188 -3.2397105 -3.2142365 -3.2142272 -1.9876785 -1.9875373 -1.9838428 -1.9836133 -1.9834715 -1.9834479 -1.9815552 -1.9813934 -1.9779378 -1.9778665 -1.9776498 -1.9775365 -1.9771731 -1.9770679 -1.9767695 -1.9766046 -1.9747314 -1.9745065 -1.9732430 -1.9729643 -0.4008876 -0.3244699 -0.1335140 -0.1298877 0.1685394 0.2318454 0.3010130 0.3896897 0.3974695 0.5019968 0.5186025 0.5238050 0.5464101 0.5467729 0.5941626 0.6068781 0.6070679 0.6088338 0.7654455 0.8025835 0.8496638 0.8676862 0.9066591 0.9282817 1.1020779 1.1146899 1.2734050 1.2837110 1.3245115 1.3293626 1.4363608 1.4916593 1.4959205 1.5038585 1.5765223 1.6081944 1.6543044 1.6818610 1.7124969 1.7521228 1.7898588 1.8041600 1.8146267 1.8666811 1.9167413 1.9626717 1.9969065 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34009 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446556 -3.2446511 -3.2397188 -3.2397105 -3.2142366 -3.2142271 -1.9876788 -1.9875368 -1.9838436 -1.9836126 -1.9834716 -1.9834477 -1.9815556 -1.9813930 -1.9779382 -1.9778660 -1.9776505 -1.9775359 -1.9771733 -1.9770673 -1.9767705 -1.9766044 -1.9747325 -1.9745058 -1.9732435 -1.9729635 -0.4010863 -0.3241448 -0.1336029 -0.1299218 0.1684768 0.2322297 0.3005925 0.3898238 0.3971392 0.5022868 0.5185413 0.5237396 0.5464036 0.5467695 0.5940280 0.6068882 0.6070762 0.6088599 0.7652655 0.8026118 0.8494156 0.8681978 0.9071056 0.9285483 1.1020391 1.1147282 1.2732508 1.2835935 1.3244586 1.3296685 1.4356738 1.4914693 1.4959175 1.5039834 1.5766796 1.6080362 1.6537901 1.6822543 1.7127636 1.7515855 1.7900929 1.8040227 1.8140505 1.8659982 1.9161355 1.9635396 1.9967559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33896 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446556 -3.2446511 -3.2397188 -3.2397105 -3.2142366 -3.2142271 -1.9876792 -1.9875363 -1.9838443 -1.9836119 -1.9834716 -1.9834475 -1.9815561 -1.9813925 -1.9779386 -1.9778656 -1.9776512 -1.9775354 -1.9771735 -1.9770666 -1.9767714 -1.9766043 -1.9747335 -1.9745051 -1.9732440 -1.9729627 -0.4012844 -0.3238195 -0.1336925 -0.1299559 0.1684152 0.2326150 0.3001725 0.3899569 0.3968092 0.5025737 0.5184801 0.5236737 0.5463970 0.5467661 0.5938930 0.6068983 0.6070845 0.6088861 0.7650866 0.8026449 0.8491679 0.8687101 0.9075510 0.9288144 1.1020005 1.1147664 1.2730968 1.2834735 1.3244009 1.3299764 1.4349914 1.4912776 1.4959176 1.5041109 1.5768351 1.6078784 1.6532777 1.6826487 1.7130163 1.7510503 1.7903205 1.8038998 1.8134753 1.8653160 1.9155308 1.9644072 1.9965968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33784 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446556 -3.2446511 -3.2397189 -3.2397105 -3.2142367 -3.2142271 -1.9876796 -1.9875358 -1.9838451 -1.9836111 -1.9834716 -1.9834474 -1.9815565 -1.9813921 -1.9779390 -1.9778651 -1.9776519 -1.9775348 -1.9771736 -1.9770660 -1.9767724 -1.9766041 -1.9747346 -1.9745043 -1.9732444 -1.9729619 -0.4014819 -0.3234940 -0.1337827 -0.1299901 0.1683546 0.2330013 0.2997529 0.3900890 0.3964794 0.5028576 0.5184189 0.5236074 0.5463904 0.5467626 0.5937577 0.6069085 0.6070929 0.6089124 0.7649089 0.8026828 0.8489206 0.8692230 0.9079954 0.9290802 1.1019620 1.1148046 1.2729430 1.2833509 1.3243385 1.3302864 1.4343138 1.4910845 1.4959204 1.5042411 1.5769887 1.6077210 1.6527670 1.6830440 1.7132551 1.7505171 1.7905415 1.8037913 1.8129012 1.8646347 1.9149273 1.9652745 1.9964293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33671 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446556 -3.2446511 -3.2397189 -3.2397104 -3.2142367 -3.2142270 -1.9876800 -1.9875353 -1.9838459 -1.9836104 -1.9834716 -1.9834472 -1.9815569 -1.9813916 -1.9779394 -1.9778646 -1.9776526 -1.9775343 -1.9771738 -1.9770653 -1.9767733 -1.9766040 -1.9747357 -1.9745036 -1.9732449 -1.9729611 -0.4016788 -0.3231683 -0.1338735 -0.1300245 0.1682949 0.2333886 0.2993339 0.3902200 0.3961499 0.5031382 0.5183577 0.5235407 0.5463838 0.5467592 0.5936222 0.6069187 0.6071014 0.6089388 0.7647322 0.8027256 0.8486739 0.8697365 0.9084388 0.9293455 1.1019236 1.1148426 1.2727895 1.2832255 1.3242713 1.3305985 1.4336412 1.4908902 1.4959261 1.5043738 1.5771404 1.6075639 1.6522582 1.6834403 1.7134797 1.7499861 1.7907559 1.8036974 1.8123281 1.8639543 1.9143250 1.9661415 1.9962539 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33559 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446556 -3.2446511 -3.2397189 -3.2397104 -3.2142367 -3.2142270 -1.9876803 -1.9875348 -1.9838467 -1.9836097 -1.9834717 -1.9834470 -1.9815574 -1.9813912 -1.9779398 -1.9778642 -1.9776533 -1.9775338 -1.9771739 -1.9770647 -1.9767743 -1.9766039 -1.9747368 -1.9745029 -1.9732454 -1.9729603 -0.4018751 -0.3228424 -0.1339651 -0.1300589 0.1682362 0.2337769 0.2989154 0.3903500 0.3958206 0.5034155 0.5182965 0.5234737 0.5463772 0.5467557 0.5934864 0.6069290 0.6071099 0.6089653 0.7645566 0.8027732 0.8484276 0.8702506 0.9088810 0.9296104 1.1018854 1.1148805 1.2726361 1.2830975 1.3241993 1.3309126 1.4329738 1.4906947 1.4959344 1.5045087 1.5772901 1.6074072 1.6517514 1.6838376 1.7136903 1.7494571 1.7909636 1.8036181 1.8117561 1.8632749 1.9137238 1.9670081 1.9960707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33446 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252549 -3.2446556 -3.2446510 -3.2397189 -3.2397104 -3.2142368 -3.2142270 -1.9876807 -1.9875343 -1.9838475 -1.9836089 -1.9834717 -1.9834468 -1.9815578 -1.9813907 -1.9779402 -1.9778637 -1.9776540 -1.9775332 -1.9771741 -1.9770640 -1.9767752 -1.9766037 -1.9747378 -1.9745022 -1.9732458 -1.9729595 -0.4020708 -0.3225164 -0.1340573 -0.1300935 0.1681784 0.2341661 0.2984975 0.3904790 0.3954916 0.5036894 0.5182352 0.5234065 0.5463705 0.5467522 0.5933504 0.6069394 0.6071185 0.6089919 0.7643821 0.8028257 0.8481819 0.8707653 0.9093222 0.9298749 1.1018474 1.1149183 1.2724830 1.2829665 1.3241224 1.3312288 1.4323119 1.4904981 1.4959454 1.5046458 1.5774377 1.6072509 1.6512464 1.6842359 1.7138867 1.7489303 1.7911646 1.8035535 1.8111850 1.8625967 1.9131239 1.9678742 1.9958800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33333 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252548 -3.2446556 -3.2446510 -3.2397190 -3.2397104 -3.2142368 -3.2142269 -1.9876811 -1.9875337 -1.9838482 -1.9836082 -1.9834717 -1.9834467 -1.9815583 -1.9813903 -1.9779406 -1.9778632 -1.9776547 -1.9775327 -1.9771743 -1.9770634 -1.9767762 -1.9766036 -1.9747389 -1.9745015 -1.9732463 -1.9729587 -0.4022659 -0.3221901 -0.1341502 -0.1301281 0.1681216 0.2345563 0.2980800 0.3906069 0.3951628 0.5039598 0.5181740 0.5233391 0.5463638 0.5467487 0.5932142 0.6069498 0.6071272 0.6090185 0.7642087 0.8028830 0.8479366 0.8712806 0.9097622 0.9301389 1.1018095 1.1149560 1.2723302 1.2828327 1.3240405 1.3315470 1.4316557 1.4903007 1.4959588 1.5047850 1.5775831 1.6070948 1.6507435 1.6846352 1.7140688 1.7484055 1.7913588 1.8035035 1.8106149 1.8619196 1.9125251 1.9687398 1.9956821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33221 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252548 -3.2446557 -3.2446510 -3.2397190 -3.2397103 -3.2142369 -3.2142269 -1.9876814 -1.9875332 -1.9838490 -1.9836075 -1.9834718 -1.9834465 -1.9815587 -1.9813899 -1.9779410 -1.9778628 -1.9776554 -1.9775321 -1.9771744 -1.9770627 -1.9767771 -1.9766035 -1.9747400 -1.9745008 -1.9732467 -1.9729578 -0.4024604 -0.3218637 -0.1342438 -0.1301628 0.1680657 0.2349475 0.2976632 0.3907339 0.3948342 0.5042266 0.5181127 0.5232715 0.5463571 0.5467452 0.5930778 0.6069604 0.6071359 0.6090453 0.7640364 0.8029453 0.8476919 0.8717964 0.9102012 0.9304024 1.1017717 1.1149935 1.2721776 1.2826958 1.3239538 1.3318672 1.4310053 1.4901025 1.4959747 1.5049262 1.5777264 1.6069391 1.6502426 1.6850355 1.7142368 1.7478829 1.7915462 1.8034681 1.8100457 1.8612439 1.9119276 1.9696048 1.9954772 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33108 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252549 -3.2446558 -3.2446515 -3.2397193 -3.2397103 -3.2142375 -3.2142274 -1.9876827 -1.9875389 -1.9838593 -1.9836308 -1.9834733 -1.9834463 -1.9815735 -1.9814153 -1.9779498 -1.9779314 -1.9776590 -1.9775401 -1.9771802 -1.9770650 -1.9767848 -1.9766442 -1.9747410 -1.9745171 -1.9732741 -1.9729597 -0.4026543 -0.3215374 -0.1343381 -0.1301976 0.1680107 0.2353397 0.2972469 0.3908578 0.3945048 0.5044867 0.5180514 0.5232026 0.5463496 0.5467410 0.5929404 0.6069683 0.6071446 0.6090649 0.7638646 0.8030120 0.8474461 0.8723105 0.9106390 0.9306655 1.1017336 1.1150310 1.2720253 1.2825553 1.3238619 1.3321894 1.4303609 1.4899034 1.4959929 1.5050691 1.5778675 1.6067832 1.6497438 1.6854368 1.7143901 1.7473616 1.7917257 1.8034470 1.8094771 1.8605688 1.9113299 1.9704687 1.9952654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32995 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252549 -3.2446558 -3.2446515 -3.2397193 -3.2397103 -3.2142375 -3.2142274 -1.9876831 -1.9875384 -1.9838601 -1.9836301 -1.9834733 -1.9834461 -1.9815740 -1.9814149 -1.9779503 -1.9779311 -1.9776597 -1.9775395 -1.9771803 -1.9770643 -1.9767857 -1.9766442 -1.9747421 -1.9745164 -1.9732746 -1.9729589 -0.4028476 -0.3212106 -0.1344331 -0.1302325 0.1679567 0.2357328 0.2968312 0.3909828 0.3941767 0.5047460 0.5179901 0.5231350 0.5463428 0.5467375 0.5928037 0.6069789 0.6071534 0.6090918 0.7636944 0.8030840 0.8472023 0.8728274 0.9110757 0.9309282 1.1016962 1.1150684 1.2718732 1.2824122 1.3237652 1.3325137 1.4297228 1.4897039 1.4960134 1.5052139 1.5780063 1.6066282 1.6492471 1.6858390 1.7145295 1.7468432 1.7919000 1.8034403 1.8089099 1.8598960 1.9107348 1.9713325 1.9950475 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32883 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252549 -3.2446558 -3.2446515 -3.2397194 -3.2397103 -3.2142376 -3.2142273 -1.9876834 -1.9875379 -1.9838609 -1.9836293 -1.9834734 -1.9834459 -1.9815744 -1.9814146 -1.9779507 -1.9779308 -1.9776604 -1.9775389 -1.9771805 -1.9770636 -1.9767867 -1.9766443 -1.9747432 -1.9745157 -1.9732750 -1.9729581 -0.4030402 -0.3208836 -0.1345286 -0.1302675 0.1679036 0.2361269 0.2964161 0.3911068 0.3938489 0.5050015 0.5179289 0.5230676 0.5463360 0.5467339 0.5926670 0.6069895 0.6071624 0.6091189 0.7635253 0.8031609 0.8469591 0.8733449 0.9115113 0.9311903 1.1016589 1.1151056 1.2717214 1.2822658 1.3236634 1.3328401 1.4290911 1.4895039 1.4960361 1.5053603 1.5781427 1.6064735 1.6487526 1.6862423 1.7146548 1.7463270 1.7920679 1.8034477 1.8083435 1.8592248 1.9101408 1.9721955 1.9948234 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32770 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252548 -3.2446558 -3.2446514 -3.2397194 -3.2397102 -3.2142376 -3.2142273 -1.9876838 -1.9875374 -1.9838617 -1.9836286 -1.9834734 -1.9834458 -1.9815749 -1.9814142 -1.9779512 -1.9779305 -1.9776611 -1.9775384 -1.9771806 -1.9770629 -1.9767876 -1.9766443 -1.9747442 -1.9745150 -1.9732754 -1.9729573 -0.4032323 -0.3205565 -0.1346249 -0.1303026 0.1678514 0.2365219 0.2960016 0.3912298 0.3935213 0.5052528 0.5178677 0.5230003 0.5463293 0.5467304 0.5925301 0.6070003 0.6071714 0.6091460 0.7633572 0.8032427 0.8467163 0.8738629 0.9119457 0.9314521 1.1016217 1.1151428 1.2715699 1.2821161 1.3235565 1.3331685 1.4284660 1.4893034 1.4960609 1.5055084 1.5782768 1.6063191 1.6482604 1.6866466 1.7147658 1.7458129 1.7922295 1.8034688 1.8077781 1.8585552 1.9095481 1.9730577 1.9945934 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32658 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252548 -3.2446558 -3.2446514 -3.2397194 -3.2397102 -3.2142377 -3.2142273 -1.9876842 -1.9875370 -1.9838624 -1.9836279 -1.9834734 -1.9834456 -1.9815754 -1.9814139 -1.9779516 -1.9779302 -1.9776618 -1.9775378 -1.9771808 -1.9770623 -1.9767885 -1.9766444 -1.9747453 -1.9745143 -1.9732758 -1.9729565 -0.4034238 -0.3202292 -0.1347218 -0.1303377 0.1678001 0.2369180 0.2955878 0.3913518 0.3931940 0.5055000 0.5178064 0.5229334 0.5463225 0.5467268 0.5923932 0.6070111 0.6071804 0.6091732 0.7631902 0.8033294 0.8464741 0.8743814 0.9123790 0.9317133 1.1015847 1.1151798 1.2714186 1.2819629 1.3234447 1.3334989 1.4278476 1.4891026 1.4960879 1.5056580 1.5784084 1.6061650 1.6477704 1.6870519 1.7148627 1.7453010 1.7923853 1.8035033 1.8072135 1.8578874 1.9089566 1.9739191 1.9943577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32545 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252548 -3.2446558 -3.2446514 -3.2397195 -3.2397102 -3.2142377 -3.2142272 -1.9876846 -1.9875365 -1.9838632 -1.9836271 -1.9834734 -1.9834454 -1.9815759 -1.9814135 -1.9779520 -1.9779299 -1.9776624 -1.9775373 -1.9771809 -1.9770616 -1.9767895 -1.9766444 -1.9747463 -1.9745136 -1.9732762 -1.9729557 -0.4036147 -0.3199018 -0.1348195 -0.1303729 0.1677498 0.2373149 0.2951746 0.3914729 0.3928669 0.5057429 0.5177452 0.5228669 0.5463156 0.5467232 0.5922562 0.6070219 0.6071896 0.6092006 0.7630242 0.8034210 0.8462324 0.8749004 0.9128111 0.9319741 1.1015479 1.1152167 1.2712677 1.2818062 1.3233277 1.3338314 1.4272362 1.4889015 1.4961168 1.5058090 1.5785375 1.6060112 1.6472827 1.6874581 1.7149455 1.7447913 1.7925352 1.8035509 1.8066498 1.8572214 1.9083663 1.9747795 1.9941166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32432 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252548 -3.2446559 -3.2446514 -3.2397195 -3.2397102 -3.2142377 -3.2142272 -1.9876849 -1.9875360 -1.9838639 -1.9836264 -1.9834735 -1.9834452 -1.9815763 -1.9814132 -1.9779525 -1.9779296 -1.9776631 -1.9775367 -1.9771810 -1.9770609 -1.9767904 -1.9766445 -1.9747474 -1.9745129 -1.9732766 -1.9729549 -0.4038049 -0.3195742 -0.1349177 -0.1304082 0.1677004 0.2377129 0.2947621 0.3915930 0.3925401 0.5059814 0.5176840 0.5228009 0.5463088 0.5467196 0.5921193 0.6070328 0.6071988 0.6092280 0.7628593 0.8035176 0.8459913 0.8754198 0.9132421 0.9322344 1.1015112 1.1152535 1.2711170 1.2816459 1.3232057 1.3341658 1.4266318 1.4887002 1.4961477 1.5059615 1.5786641 1.6058577 1.6467974 1.6878654 1.7150142 1.7442837 1.7926798 1.8036113 1.8060869 1.8565574 1.9077772 1.9756388 1.9938704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32320 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252548 -3.2446559 -3.2446514 -3.2397195 -3.2397101 -3.2142378 -3.2142272 -1.9876853 -1.9875355 -1.9838647 -1.9836257 -1.9834735 -1.9834450 -1.9815768 -1.9814129 -1.9779529 -1.9779293 -1.9776638 -1.9775362 -1.9771812 -1.9770602 -1.9767913 -1.9766445 -1.9747485 -1.9745122 -1.9732770 -1.9729541 -0.4039946 -0.3192464 -0.1350167 -0.1304436 0.1676518 0.2381117 0.2943503 0.3917121 0.3922135 0.5062152 0.5176228 0.5227355 0.5463019 0.5467159 0.5919824 0.6070438 0.6072080 0.6092555 0.7626955 0.8036190 0.8457506 0.8759398 0.9136718 0.9324942 1.1014747 1.1152902 1.2709666 1.2814818 1.3230786 1.3345023 1.4260348 1.4884987 1.4961805 1.5061152 1.5787880 1.6057045 1.6463145 1.6882736 1.7150689 1.7437782 1.7928193 1.8036838 1.8055249 1.8558954 1.9071894 1.9764970 1.9936191 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32207 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252548 -3.2446559 -3.2446514 -3.2397195 -3.2397101 -3.2142378 -3.2142271 -1.9876857 -1.9875350 -1.9838655 -1.9836250 -1.9834735 -1.9834449 -1.9815773 -1.9814125 -1.9779533 -1.9779290 -1.9776645 -1.9775356 -1.9771813 -1.9770596 -1.9767922 -1.9766446 -1.9747495 -1.9745115 -1.9732774 -1.9729533 -0.4041836 -0.3189185 -0.1351163 -0.1304791 0.1676042 0.2385116 0.2939391 0.3918303 0.3918871 0.5064443 0.5175617 0.5226709 0.5462950 0.5467123 0.5918455 0.6070548 0.6072174 0.6092831 0.7625327 0.8037254 0.8455105 0.8764602 0.9141004 0.9327536 1.1014383 1.1153268 1.2708165 1.2813139 1.3229464 1.3348408 1.4254451 1.4882971 1.4962151 1.5062703 1.5789093 1.6055516 1.6458340 1.6886828 1.7151097 1.7432750 1.7929540 1.8037681 1.8049636 1.8552355 1.9066028 1.9773540 1.9933632 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32095 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252547 -3.2446559 -3.2446514 -3.2397196 -3.2397101 -3.2142378 -3.2142271 -1.9876860 -1.9875346 -1.9838662 -1.9836242 -1.9834735 -1.9834447 -1.9815777 -1.9814122 -1.9779538 -1.9779287 -1.9776652 -1.9775351 -1.9771814 -1.9770589 -1.9767932 -1.9766446 -1.9747506 -1.9745108 -1.9732777 -1.9729525 -0.4043720 -0.3185905 -0.1352166 -0.1305146 0.1675574 0.2389124 0.2935286 0.3915609 0.3919476 0.5066685 0.5175006 0.5226073 0.5462881 0.5467087 0.5917087 0.6070659 0.6072268 0.6093108 0.7623709 0.8038366 0.8452709 0.8769810 0.9145278 0.9330124 1.1014021 1.1153633 1.2706668 1.2811421 1.3228092 1.3351813 1.4248630 1.4880955 1.4962515 1.5064266 1.5790279 1.6053989 1.6453561 1.6890930 1.7151367 1.7427740 1.7930842 1.8038636 1.8044032 1.8545777 1.9060174 1.9782096 1.9931027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31982 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252547 -3.2446559 -3.2446514 -3.2397196 -3.2397101 -3.2142379 -3.2142271 -1.9876864 -1.9875341 -1.9838670 -1.9836235 -1.9834735 -1.9834445 -1.9815782 -1.9814118 -1.9779542 -1.9779284 -1.9776658 -1.9775345 -1.9771815 -1.9770582 -1.9767941 -1.9766447 -1.9747516 -1.9745101 -1.9732781 -1.9729517 -0.4045598 -0.3182622 -0.1353176 -0.1305502 0.1675115 0.2393141 0.2931189 0.3912350 0.3920639 0.5068875 0.5174394 0.5225446 0.5462812 0.5467050 0.5915720 0.6070770 0.6072363 0.6093386 0.7622102 0.8039528 0.8450318 0.8775023 0.9149539 0.9332708 1.1013661 1.1153996 1.2705173 1.2809663 1.3226669 1.3355238 1.4242886 1.4878938 1.4962896 1.5065841 1.5791437 1.6052466 1.6448808 1.6895043 1.7151500 1.7422751 1.7932104 1.8038435 1.8039699 1.8539222 1.9054332 1.9790639 1.9928379 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31869 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252547 -3.2446559 -3.2446514 -3.2397196 -3.2397100 -3.2142379 -3.2142270 -1.9876867 -1.9875336 -1.9838677 -1.9836228 -1.9834735 -1.9834443 -1.9815787 -1.9814115 -1.9779546 -1.9779281 -1.9776665 -1.9775339 -1.9771817 -1.9770576 -1.9767950 -1.9766448 -1.9747527 -1.9745094 -1.9732785 -1.9729509 -0.4047471 -0.3179339 -0.1354192 -0.1305858 0.1674666 0.2397168 0.2927099 0.3909094 0.3921793 0.5071013 0.5173784 0.5224832 0.5462742 0.5467013 0.5914354 0.6070882 0.6072458 0.6093664 0.7620505 0.8040740 0.8447933 0.8780241 0.9153789 0.9335287 1.1013302 1.1154359 1.2703682 1.2807863 1.3225197 1.3358683 1.4237220 1.4876921 1.4963293 1.5067428 1.5792566 1.6050945 1.6444080 1.6899165 1.7151498 1.7417784 1.7933328 1.8032845 1.8040864 1.8532691 1.9048503 1.9799166 1.9925691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31757 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252547 -3.2446559 -3.2446513 -3.2397196 -3.2397100 -3.2142380 -3.2142270 -1.9876871 -1.9875331 -1.9838685 -1.9836221 -1.9834736 -1.9834441 -1.9815791 -1.9814112 -1.9779550 -1.9779278 -1.9776672 -1.9775334 -1.9771818 -1.9770569 -1.9767959 -1.9766448 -1.9747537 -1.9745087 -1.9732789 -1.9729501 -0.4049337 -0.3176054 -0.1355215 -0.1306215 0.1674224 0.2401204 0.2923016 0.3905839 0.3922937 0.5073096 0.5173173 0.5224232 0.5462673 0.5466977 0.5912990 0.6070994 0.6072554 0.6093944 0.7618918 0.8042000 0.8445553 0.8785462 0.9158026 0.9337861 1.1012944 1.1154720 1.2702194 1.2806021 1.3223674 1.3362148 1.4231633 1.4874905 1.4963707 1.5069025 1.5793667 1.6049427 1.6439379 1.6903296 1.7151360 1.7412839 1.7934518 1.8027263 1.8042126 1.8526184 1.9042687 1.9807676 1.9922963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31644 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252547 -3.2446559 -3.2446513 -3.2397197 -3.2397100 -3.2142380 -3.2142270 -1.9876875 -1.9875327 -1.9838692 -1.9836214 -1.9834736 -1.9834439 -1.9815796 -1.9814108 -1.9779555 -1.9779275 -1.9776678 -1.9775328 -1.9771819 -1.9770562 -1.9767969 -1.9766449 -1.9747548 -1.9745080 -1.9732792 -1.9729493 -0.4051196 -0.3172768 -0.1356245 -0.1306573 0.1673792 0.2405249 0.2918941 0.3902588 0.3924072 0.5075123 0.5172563 0.5223648 0.5462603 0.5466940 0.5911627 0.6071107 0.6072651 0.6094224 0.7617341 0.8043310 0.8443178 0.8790687 0.9162250 0.9340429 1.1012589 1.1155080 1.2700709 1.2804135 1.3222102 1.3365633 1.4226128 1.4872891 1.4964137 1.5070634 1.5794738 1.6047912 1.6434705 1.6907438 1.7151089 1.7407917 1.7935678 1.8021687 1.8043479 1.8519701 1.9036883 1.9816168 1.9920198 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31532 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252547 -3.2446560 -3.2446513 -3.2397197 -3.2397100 -3.2142380 -3.2142269 -1.9876878 -1.9875322 -1.9838700 -1.9836207 -1.9834736 -1.9834438 -1.9815801 -1.9814105 -1.9779559 -1.9779272 -1.9776685 -1.9775323 -1.9771820 -1.9770556 -1.9767978 -1.9766450 -1.9747558 -1.9745073 -1.9732796 -1.9729485 -0.4053050 -0.3169480 -0.1357281 -0.1306931 0.1673368 0.2409304 0.2914874 0.3899338 0.3925198 0.5077090 0.5171953 0.5223080 0.5462533 0.5466903 0.5910267 0.6071221 0.6072749 0.6094505 0.7615775 0.8044668 0.8440809 0.8795917 0.9166463 0.9342993 1.1012235 1.1155439 1.2699227 1.2802204 1.3220480 1.3369138 1.4220704 1.4870877 1.4964581 1.5072252 1.5795780 1.6046399 1.6430059 1.6911590 1.7150687 1.7403017 1.7936811 1.8016119 1.8044919 1.8513245 1.9031091 1.9824640 1.9917398 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31419 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252547 -3.2446560 -3.2446513 -3.2397197 -3.2397099 -3.2142381 -3.2142269 -1.9876882 -1.9875317 -1.9838707 -1.9836199 -1.9834736 -1.9834436 -1.9815805 -1.9814102 -1.9779563 -1.9779269 -1.9776692 -1.9775317 -1.9771821 -1.9770549 -1.9767987 -1.9766451 -1.9747568 -1.9745066 -1.9732800 -1.9729477 -0.4054898 -0.3166191 -0.1358324 -0.1307290 0.1672953 0.2413368 0.2910815 0.3896091 0.3926315 0.5078996 0.5171344 0.5222532 0.5462463 0.5466866 0.5908909 0.6071334 0.6072848 0.6094787 0.7614218 0.8046076 0.8438445 0.8801150 0.9170663 0.9345552 1.1011882 1.1155797 1.2697749 1.2800228 1.3218810 1.3372662 1.4215364 1.4868866 1.4965041 1.5073880 1.5796791 1.6044889 1.6425441 1.6915751 1.7150154 1.7398138 1.7937920 1.8010557 1.8046439 1.8506815 1.9025312 1.9833092 1.9914565 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31306 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446560 -3.2446513 -3.2397197 -3.2397099 -3.2142381 -3.2142269 -1.9876885 -1.9875312 -1.9838715 -1.9836192 -1.9834736 -1.9834434 -1.9815810 -1.9814098 -1.9779567 -1.9779266 -1.9776698 -1.9775312 -1.9771822 -1.9770542 -1.9767996 -1.9766451 -1.9747579 -1.9745059 -1.9732803 -1.9729469 -0.4056739 -0.3162901 -0.1359374 -0.1307650 0.1672546 0.2417442 0.2906763 0.3892846 0.3927423 0.5080840 0.5170735 0.5222005 0.5462392 0.5466828 0.5907554 0.6071449 0.6072947 0.6095070 0.7612672 0.8047534 0.8436087 0.8806386 0.9174850 0.9348105 1.1011532 1.1156154 1.2696274 1.2798205 1.3217091 1.3376206 1.4210108 1.4866856 1.4965514 1.5075518 1.5797771 1.6043382 1.6420852 1.6919922 1.7149493 1.7393282 1.7939007 1.8005001 1.8048036 1.8500412 1.9019546 1.9841521 1.9911700 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31194 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446560 -3.2446513 -3.2397198 -3.2397099 -3.2142382 -3.2142268 -1.9876889 -1.9875308 -1.9838722 -1.9836185 -1.9834736 -1.9834432 -1.9815814 -1.9814095 -1.9779571 -1.9779263 -1.9776705 -1.9775306 -1.9771823 -1.9770536 -1.9768005 -1.9766452 -1.9747589 -1.9745052 -1.9732807 -1.9729461 -0.4058575 -0.3159609 -0.1360430 -0.1308010 0.1672148 0.2421524 0.2902720 0.3889604 0.3928521 0.5082617 0.5170127 0.5221501 0.5462322 0.5466791 0.5906201 0.6071564 0.6073047 0.6095354 0.7611136 0.8049040 0.8433734 0.8811627 0.9179025 0.9350653 1.1011183 1.1156509 1.2694802 1.2796133 1.3215325 1.3379770 1.4204938 1.4864849 1.4966002 1.5077165 1.5798720 1.6041876 1.6416292 1.6924103 1.7148705 1.7388449 1.7940075 1.7999451 1.8049703 1.8494038 1.9013792 1.9849925 1.9908806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31081 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446560 -3.2446513 -3.2397198 -3.2397099 -3.2142382 -3.2142268 -1.9876892 -1.9875303 -1.9838729 -1.9836178 -1.9834736 -1.9834430 -1.9815819 -1.9814092 -1.9779576 -1.9779260 -1.9776711 -1.9775301 -1.9771824 -1.9770529 -1.9768014 -1.9766453 -1.9747600 -1.9745045 -1.9732810 -1.9729453 -0.4060404 -0.3156317 -0.1361493 -0.1308371 0.1671758 0.2425616 0.2898685 0.3886364 0.3929611 0.5084327 0.5169519 0.5221022 0.5462251 0.5466754 0.5904852 0.6071679 0.6073147 0.6095638 0.7609610 0.8050595 0.8431386 0.8816871 0.9183187 0.9353196 1.1010835 1.1156864 1.2693334 1.2794012 1.3213512 1.3383354 1.4199853 1.4862844 1.4966502 1.5078822 1.5799636 1.6040373 1.6411761 1.6928294 1.7147792 1.7383638 1.7941126 1.7993908 1.8051437 1.8487692 1.9008051 1.9858303 1.9905882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30968 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446560 -3.2446513 -3.2397198 -3.2397098 -3.2142382 -3.2142268 -1.9876896 -1.9875298 -1.9838737 -1.9836171 -1.9834736 -1.9834428 -1.9815824 -1.9814088 -1.9779580 -1.9779257 -1.9776718 -1.9775295 -1.9771825 -1.9770522 -1.9768023 -1.9766454 -1.9747610 -1.9745038 -1.9732814 -1.9729445 -0.4062227 -0.3153023 -0.1362563 -0.1308732 0.1671377 0.2429718 0.2894659 0.3883126 0.3930692 0.5085967 0.5168911 0.5220571 0.5462180 0.5466716 0.5903506 0.6071795 0.6073248 0.6095923 0.7608094 0.8052200 0.8429045 0.8822118 0.9187336 0.9355734 1.1010489 1.1157217 1.2691869 1.2791840 1.3211652 1.3386957 1.4194856 1.4860843 1.4967016 1.5080487 1.5800521 1.6038873 1.6407261 1.6932495 1.7146755 1.7378849 1.7942163 1.7988369 1.8053234 1.8481376 1.9002323 1.9866652 1.9902933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30856 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446560 -3.2446512 -3.2397198 -3.2397098 -3.2142383 -3.2142267 -1.9876899 -1.9875293 -1.9838744 -1.9836164 -1.9834736 -1.9834426 -1.9815828 -1.9814085 -1.9779584 -1.9779254 -1.9776725 -1.9775290 -1.9771826 -1.9770516 -1.9768032 -1.9766455 -1.9747620 -1.9745031 -1.9732817 -1.9729438 -0.4064044 -0.3149728 -0.1363640 -0.1309093 0.1671003 0.2433828 0.2890640 0.3879891 0.3931764 0.5087533 0.5168304 0.5220150 0.5462109 0.5466678 0.5902164 0.6071911 0.6073350 0.6096209 0.7606587 0.8053853 0.8426708 0.8827368 0.9191472 0.9358267 1.1010145 1.1157569 1.2690408 1.2789617 1.3209747 1.3390580 1.4189947 1.4858845 1.4967542 1.5082160 1.5801372 1.6037375 1.6402791 1.6936706 1.7145598 1.7374083 1.7943186 1.7982837 1.8055088 1.8475091 1.8996608 1.9874971 1.9899958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30743 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446561 -3.2446512 -3.2397199 -3.2397098 -3.2142383 -3.2142267 -1.9876903 -1.9875289 -1.9838751 -1.9836157 -1.9834736 -1.9834425 -1.9815833 -1.9814082 -1.9779588 -1.9779251 -1.9776731 -1.9775284 -1.9771826 -1.9770509 -1.9768041 -1.9766456 -1.9747631 -1.9745024 -1.9732821 -1.9729430 -0.4065855 -0.3146432 -0.1364723 -0.1309455 0.1670638 0.2437948 0.2886631 0.3876658 0.3932827 0.5089024 0.5167698 0.5219761 0.5462038 0.5466641 0.5900825 0.6072028 0.6073453 0.6096496 0.7605091 0.8055556 0.8424378 0.8832621 0.9195596 0.9360794 1.1009803 1.1157920 1.2688951 1.2787340 1.3207798 1.3394223 1.4185126 1.4856850 1.4968080 1.5083842 1.5802189 1.6035879 1.6398353 1.6940926 1.7144321 1.7369339 1.7944198 1.7977309 1.8056997 1.8468836 1.8990905 1.9883257 1.9896959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30631 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446561 -3.2446512 -3.2397199 -3.2397098 -3.2142383 -3.2142267 -1.9876906 -1.9875284 -1.9838759 -1.9836150 -1.9834736 -1.9834423 -1.9815837 -1.9814078 -1.9779592 -1.9779248 -1.9776738 -1.9775279 -1.9771827 -1.9770502 -1.9768050 -1.9766457 -1.9747641 -1.9745018 -1.9732824 -1.9729422 -0.4067659 -0.3143135 -0.1365812 -0.1309818 0.1670282 0.2442076 0.2882631 0.3873428 0.3933881 0.5090437 0.5167092 0.5219406 0.5461966 0.5466603 0.5899491 0.6072145 0.6073557 0.6096783 0.7603604 0.8057307 0.8422053 0.8837878 0.9199706 0.9363315 1.1009462 1.1158270 1.2687497 1.2785009 1.3205804 1.3397885 1.4180395 1.4854859 1.4968630 1.5085531 1.5802973 1.6034385 1.6393946 1.6945156 1.7142927 1.7364618 1.7945199 1.7971787 1.8058956 1.8462614 1.8985215 1.9891506 1.9893937 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30518 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252545 -3.2446561 -3.2446512 -3.2397199 -3.2397097 -3.2142384 -3.2142266 -1.9876910 -1.9875279 -1.9838766 -1.9836142 -1.9834737 -1.9834421 -1.9815842 -1.9814075 -1.9779596 -1.9779245 -1.9776744 -1.9775274 -1.9771828 -1.9770496 -1.9768059 -1.9766458 -1.9747651 -1.9745011 -1.9732828 -1.9729414 -0.4069458 -0.3139836 -0.1366909 -0.1310181 0.1669933 0.2446214 0.2878639 0.3870200 0.3934926 0.5091770 0.5166486 0.5219088 0.5461895 0.5466565 0.5898161 0.6072263 0.6073661 0.6097071 0.7602128 0.8059108 0.8419733 0.8843137 0.9203803 0.9365832 1.1009123 1.1158619 1.2686047 1.2782622 1.3203768 1.3401566 1.4175754 1.4852871 1.4969191 1.5087228 1.5803722 1.6032894 1.6389572 1.6949396 1.7141418 1.7359919 1.7946190 1.7966269 1.8060962 1.8456424 1.8979538 1.9890895 1.9899717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30405 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252545 -3.2446561 -3.2446512 -3.2397199 -3.2397097 -3.2142384 -3.2142266 -1.9876913 -1.9875275 -1.9838773 -1.9836135 -1.9834737 -1.9834419 -1.9815846 -1.9814072 -1.9779600 -1.9779242 -1.9776750 -1.9775268 -1.9771829 -1.9770489 -1.9768068 -1.9766459 -1.9747662 -1.9745004 -1.9732831 -1.9729406 -0.4071250 -0.3136537 -0.1368012 -0.1310544 0.1669592 0.2450361 0.2874656 0.3866974 0.3935963 0.5093020 0.5165882 0.5218808 0.5461823 0.5466527 0.5896836 0.6072381 0.6073766 0.6097360 0.7600661 0.8060957 0.8417419 0.8848399 0.9207887 0.9368343 1.1008786 1.1158966 1.2684600 1.2780178 1.3201690 1.3405267 1.4171203 1.4850888 1.4969762 1.5088933 1.5804436 1.6031405 1.6385230 1.6953646 1.7139796 1.7355244 1.7947171 1.7960755 1.8063012 1.8450267 1.8973874 1.9887833 1.9907886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30293 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252545 -3.2446561 -3.2446512 -3.2397200 -3.2397097 -3.2142385 -3.2142266 -1.9876916 -1.9875270 -1.9838780 -1.9836128 -1.9834737 -1.9834417 -1.9815851 -1.9814068 -1.9779604 -1.9779239 -1.9776757 -1.9775263 -1.9771829 -1.9770483 -1.9768077 -1.9766460 -1.9747672 -1.9744997 -1.9732834 -1.9729398 -0.4073036 -0.3133237 -0.1369121 -0.1310908 0.1669260 0.2454517 0.2870683 0.3863751 0.3936991 0.5094184 0.5165278 0.5218570 0.5461751 0.5466489 0.5895517 0.6072499 0.6073871 0.6097650 0.7599203 0.8062855 0.8415111 0.8853664 0.9211958 0.9370848 1.1008450 1.1159312 1.2683158 1.2777676 1.3199571 1.3408987 1.4166744 1.4848909 1.4970344 1.5090645 1.5805115 1.6029917 1.6380921 1.6957905 1.7138063 1.7350591 1.7948144 1.7955246 1.8065103 1.8444145 1.8968223 1.9884752 1.9916009 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30180 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252545 -3.2446561 -3.2446512 -3.2397200 -3.2397097 -3.2142385 -3.2142265 -1.9876920 -1.9875265 -1.9838788 -1.9836121 -1.9834737 -1.9834415 -1.9815855 -1.9814065 -1.9779608 -1.9779236 -1.9776763 -1.9775257 -1.9771830 -1.9770476 -1.9768086 -1.9766462 -1.9747682 -1.9744990 -1.9732837 -1.9729390 -0.4074816 -0.3129936 -0.1370237 -0.1311272 0.1668935 0.2458682 0.2866719 0.3860531 0.3938011 0.5095261 0.5164674 0.5218376 0.5461679 0.5466451 0.5894202 0.6072618 0.6073978 0.6097940 0.7597756 0.8064802 0.8412809 0.8858931 0.9216015 0.9373348 1.1008116 1.1159658 1.2681719 1.2775114 1.3197412 1.3412727 1.4162376 1.4846935 1.4970937 1.5092364 1.5805757 1.6028432 1.6376646 1.6962174 1.7136222 1.7345961 1.7949107 1.7949741 1.8067232 1.8438057 1.8962585 1.9881654 1.9924083 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30068 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252545 -3.2446561 -3.2446512 -3.2397200 -3.2397096 -3.2142385 -3.2142265 -1.9876923 -1.9875260 -1.9838795 -1.9836114 -1.9834737 -1.9834413 -1.9815860 -1.9814062 -1.9779612 -1.9779233 -1.9776770 -1.9775252 -1.9771831 -1.9770469 -1.9768095 -1.9766463 -1.9747692 -1.9744984 -1.9732841 -1.9729382 -0.4076590 -0.3126634 -0.1371360 -0.1311636 0.1668618 0.2462856 0.2862764 0.3857312 0.3939022 0.5096248 0.5164072 0.5218226 0.5461607 0.5466412 0.5892893 0.6072737 0.6074085 0.6098231 0.7596318 0.8066798 0.8410512 0.8864200 0.9220059 0.9375842 1.1007784 1.1160002 1.2680283 1.2772492 1.3195216 1.3416485 1.4158101 1.4844965 1.4971539 1.5094090 1.5806363 1.6026949 1.6372406 1.6966453 1.7134274 1.7341354 1.7944239 1.7950060 1.8069397 1.8432005 1.8956960 1.9878540 1.9932104 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29955 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252545 -3.2446561 -3.2446511 -3.2397200 -3.2397096 -3.2142386 -3.2142265 -1.9876927 -1.9875256 -1.9838802 -1.9836107 -1.9834736 -1.9834412 -1.9815864 -1.9814059 -1.9779616 -1.9779230 -1.9776776 -1.9775246 -1.9771831 -1.9770463 -1.9768104 -1.9766464 -1.9747702 -1.9744977 -1.9732844 -1.9729374 -0.4078357 -0.3123331 -0.1372489 -0.1312001 0.1668309 0.2467039 0.2858819 0.3854097 0.3940025 0.5097142 0.5163470 0.5218124 0.5461535 0.5466374 0.5891589 0.6072857 0.6074192 0.6098523 0.7594890 0.8068842 0.8408221 0.8869472 0.9224090 0.9378331 1.1007454 1.1160344 1.2678852 1.2769807 1.3192982 1.3420263 1.4153917 1.4843000 1.4972150 1.5095823 1.5806932 1.6025468 1.6368200 1.6970742 1.7132222 1.7336770 1.7938741 1.7951003 1.8071596 1.8425989 1.8951348 1.9875411 1.9940066 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29842 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252545 -3.2446562 -3.2446511 -3.2397201 -3.2397096 -3.2142386 -3.2142264 -1.9876930 -1.9875251 -1.9838809 -1.9836100 -1.9834736 -1.9834410 -1.9815869 -1.9814055 -1.9779620 -1.9779227 -1.9776783 -1.9775241 -1.9771832 -1.9770456 -1.9768113 -1.9766465 -1.9747713 -1.9744970 -1.9732847 -1.9729366 -0.4080118 -0.3120027 -0.1373625 -0.1312366 0.1668008 0.2471231 0.2854884 0.3850884 0.3941019 0.5097942 0.5162868 0.5218071 0.5461463 0.5466336 0.5890292 0.6072977 0.6074301 0.6098815 0.7593471 0.8070934 0.8405936 0.8874746 0.9228107 0.9380814 1.1007125 1.1160686 1.2677425 1.2767058 1.3190713 1.3424060 1.4149827 1.4841040 1.4972770 1.5097562 1.5807464 1.6023989 1.6364029 1.6975041 1.7130069 1.7332209 1.7933246 1.7951935 1.8073826 1.8420010 1.8945749 1.9872267 1.9947966 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29730 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252544 -3.2446562 -3.2446511 -3.2397201 -3.2397096 -3.2142386 -3.2142264 -1.9876933 -1.9875246 -1.9838816 -1.9836093 -1.9834736 -1.9834408 -1.9815873 -1.9814052 -1.9779624 -1.9779224 -1.9776789 -1.9775236 -1.9771832 -1.9770450 -1.9768122 -1.9766467 -1.9747723 -1.9744963 -1.9732850 -1.9729359 -0.4081873 -0.3116723 -0.1374768 -0.1312731 0.1667714 0.2475432 0.2850959 0.3847673 0.3942004 0.5098646 0.5162268 0.5218069 0.5461390 0.5466297 0.5889001 0.6073097 0.6074410 0.6099108 0.7592062 0.8073075 0.8403657 0.8880022 0.9232110 0.9383291 1.1006798 1.1161027 1.2676001 1.2764245 1.3188409 1.3427877 1.4145829 1.4839085 1.4973399 1.5099308 1.5807959 1.6022511 1.6359894 1.6979349 1.7127816 1.7327671 1.7927754 1.7952856 1.8076086 1.8414069 1.8940163 1.9869111 1.9955797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29617 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252544 -3.2446562 -3.2446511 -3.2397201 -3.2397095 -3.2142387 -3.2142264 -1.9876937 -1.9875242 -1.9838823 -1.9836086 -1.9834736 -1.9834406 -1.9815877 -1.9814049 -1.9779628 -1.9779221 -1.9776795 -1.9775230 -1.9771833 -1.9770443 -1.9768131 -1.9766468 -1.9747733 -1.9744957 -1.9732853 -1.9729351 -0.4083622 -0.3113418 -0.1375917 -0.1313096 0.1667428 0.2479642 0.2847043 0.3844465 0.3942982 0.5099253 0.5161668 0.5218118 0.5461318 0.5466259 0.5887717 0.6073218 0.6074520 0.6099402 0.7590662 0.8075265 0.8401383 0.8885299 0.9236100 0.9385763 1.1006473 1.1161366 1.2674581 1.2761365 1.3186073 1.3431712 1.4141924 1.4837135 1.4974036 1.5101059 1.5808414 1.6021035 1.6355796 1.6983667 1.7125466 1.7323156 1.7922265 1.7953763 1.8078374 1.8408166 1.8934591 1.9865942 1.9963554 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29505 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252544 -3.2446562 -3.2446511 -3.2397201 -3.2397095 -3.2142387 -3.2142263 -1.9876940 -1.9875237 -1.9838830 -1.9836079 -1.9834736 -1.9834404 -1.9815882 -1.9814046 -1.9779632 -1.9779218 -1.9776801 -1.9775225 -1.9771833 -1.9770437 -1.9768139 -1.9766469 -1.9747743 -1.9744950 -1.9732856 -1.9729343 -0.4085365 -0.3110112 -0.1377072 -0.1313462 0.1667150 0.2483861 0.2843138 0.3841259 0.3943951 0.5099761 0.5161069 0.5218221 0.5461245 0.5466220 0.5886439 0.6073339 0.6074631 0.6099696 0.7589272 0.8077502 0.8399116 0.8890579 0.9240076 0.9388229 1.1006150 1.1161704 1.2673166 1.2758418 1.3183705 1.3435566 1.4138112 1.4835191 1.4974680 1.5102817 1.5808832 1.6019562 1.6351733 1.6987994 1.7123021 1.7318664 1.7916778 1.7954657 1.8080688 1.8402303 1.8929032 1.9862763 1.9971230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29392 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252544 -3.2446562 -3.2446511 -3.2397202 -3.2397095 -3.2142387 -3.2142263 -1.9876943 -1.9875232 -1.9838837 -1.9836072 -1.9834736 -1.9834402 -1.9815886 -1.9814042 -1.9779636 -1.9779215 -1.9776808 -1.9775219 -1.9771834 -1.9770430 -1.9768148 -1.9766471 -1.9747753 -1.9744943 -1.9732859 -1.9729335 -0.4087101 -0.3106805 -0.1378234 -0.1313828 0.1666879 0.2488088 0.2839243 0.3838056 0.3944911 0.5100169 0.5160471 0.5218378 0.5461172 0.5466181 0.5885169 0.6073461 0.6074742 0.6099991 0.7587891 0.8079788 0.8396854 0.8895860 0.9244038 0.9390689 1.1005828 1.1162041 1.2671754 1.2755402 1.3181307 1.3439439 1.4134393 1.4833253 1.4975333 1.5104581 1.5809210 1.6018089 1.6347708 1.6992331 1.7120484 1.7314195 1.7911294 1.7955535 1.8083028 1.8396479 1.8923486 1.9859573 1.9978817 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29279 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252544 -3.2446562 -3.2446511 -3.2397202 -3.2397095 -3.2142388 -3.2142263 -1.9876947 -1.9875228 -1.9838844 -1.9836066 -1.9834736 -1.9834400 -1.9815890 -1.9814039 -1.9779640 -1.9779212 -1.9776814 -1.9775214 -1.9771834 -1.9770424 -1.9768157 -1.9766472 -1.9747763 -1.9744937 -1.9732862 -1.9729327 -0.4088832 -0.3103498 -0.1379403 -0.1314194 0.1666616 0.2492325 0.2835358 0.3834856 0.3945864 0.5100477 0.5159874 0.5218589 0.5461099 0.5466143 0.5883905 0.6073583 0.6074854 0.6100286 0.7586519 0.8082122 0.8394598 0.8901143 0.9247986 0.9393143 1.1005508 1.1162377 1.2670347 1.2752315 1.3178881 1.3443331 1.4130767 1.4831320 1.4975992 1.5106350 1.5809549 1.6016619 1.6343721 1.6996678 1.7117856 1.7309750 1.7905811 1.7956396 1.8085391 1.8390695 1.8917953 1.9856374 1.9986308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29167 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252544 -3.2446562 -3.2446511 -3.2397202 -3.2397094 -3.2142388 -3.2142262 -1.9876950 -1.9875223 -1.9838851 -1.9836059 -1.9834736 -1.9834398 -1.9815895 -1.9814036 -1.9779643 -1.9779209 -1.9776820 -1.9775209 -1.9771835 -1.9770417 -1.9768166 -1.9766474 -1.9747773 -1.9744930 -1.9732865 -1.9729319 -0.4090556 -0.3100190 -0.1380578 -0.1314561 0.1666360 0.2496570 0.2831484 0.3831658 0.3946808 0.5100683 0.5159278 0.5218856 0.5461026 0.5466104 0.5882650 0.6073705 0.6074966 0.6100582 0.7585157 0.8084503 0.8392348 0.8906427 0.9251921 0.9395591 1.1005190 1.1162711 1.2668943 1.2749158 1.3176429 1.3447242 1.4127233 1.4829393 1.4976658 1.5108124 1.5809849 1.6015150 1.6339771 1.7001035 1.7115141 1.7305328 1.7900330 1.7957239 1.8087776 1.8384953 1.8912434 1.9853166 1.9993694 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29054 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252544 -3.2446562 -3.2446511 -3.2397202 -3.2397094 -3.2142389 -3.2142262 -1.9876953 -1.9875218 -1.9838858 -1.9836052 -1.9834736 -1.9834396 -1.9815899 -1.9814033 -1.9779647 -1.9779207 -1.9776827 -1.9775203 -1.9771835 -1.9770411 -1.9768174 -1.9766475 -1.9747783 -1.9744923 -1.9732868 -1.9729312 -0.4092273 -0.3096882 -0.1381759 -0.1314927 0.1666111 0.2500824 0.2827620 0.3828463 0.3947745 0.5100789 0.5158682 0.5219177 0.5460953 0.5466065 0.5881402 0.6073828 0.6075080 0.6100879 0.7583804 0.8086933 0.8390104 0.8911713 0.9255841 0.9398034 1.1004874 1.1163044 1.2667544 1.2745927 1.3173952 1.3451171 1.4123793 1.4827472 1.4977331 1.5109904 1.5810108 1.6013683 1.6335860 1.7005401 1.7112339 1.7300929 1.7894850 1.7958061 1.8090184 1.8379253 1.8906928 1.9849951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28941 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252543 -3.2446563 -3.2446510 -3.2397202 -3.2397094 -3.2142389 -3.2142262 -1.9876956 -1.9875214 -1.9838865 -1.9836045 -1.9834736 -1.9834395 -1.9815903 -1.9814030 -1.9779651 -1.9779204 -1.9776833 -1.9775198 -1.9771835 -1.9770404 -1.9768183 -1.9766477 -1.9747793 -1.9744917 -1.9732871 -1.9729304 -0.4093985 -0.3093573 -0.1382947 -0.1315294 0.1665869 0.2505086 0.2823767 0.3825271 0.3948673 0.5100793 0.5158088 0.5219553 0.5460880 0.5466026 0.5880162 0.6073951 0.6075194 0.6101176 0.7582460 0.8089410 0.8387866 0.8916999 0.9259748 0.9400470 1.1004560 1.1163376 1.2666148 1.2742622 1.3171451 1.3455119 1.4120445 1.4825557 1.4978010 1.5111690 1.5810327 1.6012218 1.6331987 1.7009777 1.7109455 1.7296554 1.7889372 1.7958861 1.8092612 1.8373595 1.8901435 1.9846729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28829 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252543 -3.2446563 -3.2446510 -3.2397203 -3.2397094 -3.2142389 -3.2142262 -1.9876960 -1.9875209 -1.9838872 -1.9836038 -1.9834736 -1.9834393 -1.9815908 -1.9814026 -1.9779655 -1.9779201 -1.9776839 -1.9775193 -1.9771836 -1.9770398 -1.9768192 -1.9766478 -1.9747803 -1.9744910 -1.9732873 -1.9729296 -0.4095690 -0.3090263 -0.1384142 -0.1315661 0.1665635 0.2509358 0.2819925 0.3822081 0.3949593 0.5100696 0.5157494 0.5219983 0.5460806 0.5465987 0.5878930 0.6074074 0.6075309 0.6101474 0.7581125 0.8091935 0.8385634 0.8922287 0.9263640 0.9402901 1.1004247 1.1163707 1.2664757 1.2739243 1.3168929 1.3459086 1.4117189 1.4823648 1.4978694 1.5113480 1.5810505 1.6010754 1.6328154 1.7014163 1.7106489 1.7292202 1.7883894 1.7959638 1.8095060 1.8367980 1.8895956 1.9843500 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28716 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252543 -3.2446563 -3.2446510 -3.2397203 -3.2397093 -3.2142390 -3.2142261 -1.9876963 -1.9875204 -1.9838879 -1.9836031 -1.9834736 -1.9834391 -1.9815912 -1.9814023 -1.9779659 -1.9779198 -1.9776845 -1.9775187 -1.9771836 -1.9770391 -1.9768200 -1.9766480 -1.9747813 -1.9744904 -1.9732876 -1.9729288 -0.4097389 -0.3086953 -0.1385343 -0.1316028 0.1665408 0.2513638 0.2816094 0.3818894 0.3950505 0.5100500 0.5156902 0.5220466 0.5460733 0.5465948 0.5877707 0.6074197 0.6075424 0.6101772 0.7579800 0.8094508 0.8383409 0.8927575 0.9267518 0.9405325 1.1003936 1.1164037 1.2663370 1.2735786 1.3166387 1.3463072 1.4114025 1.4821746 1.4979384 1.5115275 1.5810642 1.6009291 1.6324360 1.7018558 1.7103444 1.7287874 1.7878417 1.7960388 1.8097527 1.8362409 1.8890491 1.9840266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28604 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252543 -3.2446563 -3.2446510 -3.2397203 -3.2397093 -3.2142390 -3.2142261 -1.9876966 -1.9875200 -1.9838886 -1.9836024 -1.9834735 -1.9834389 -1.9815916 -1.9814020 -1.9779662 -1.9779195 -1.9776851 -1.9775182 -1.9771836 -1.9770385 -1.9768209 -1.9766481 -1.9747823 -1.9744897 -1.9732879 -1.9729281 -0.4099082 -0.3083643 -0.1386550 -0.1316395 0.1665188 0.2517926 0.2812274 0.3815709 0.3951409 0.5100205 0.5156310 0.5221002 0.5460659 0.5465909 0.5876492 0.6074321 0.6075540 0.6102071 0.7578483 0.8097127 0.8381189 0.8932865 0.9271382 0.9407743 1.1003627 1.1164366 1.2661987 1.2732252 1.3163828 1.3467075 1.4110952 1.4819850 1.4980079 1.5117075 1.5810738 1.6007830 1.6320606 1.7022963 1.7100323 1.7283569 1.7872941 1.7961112 1.8100012 1.8356882 1.8885039 1.9837027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28491 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252543 -3.2446563 -3.2446510 -3.2397203 -3.2397093 -3.2142390 -3.2142261 -1.9876969 -1.9875195 -1.9838893 -1.9836017 -1.9834735 -1.9834387 -1.9815921 -1.9814017 -1.9779666 -1.9779192 -1.9776857 -1.9775177 -1.9771836 -1.9770379 -1.9768217 -1.9766483 -1.9747833 -1.9744890 -1.9732882 -1.9729273 -0.4100768 -0.3080333 -0.1387764 -0.1316762 0.1664974 0.2522223 0.2808465 0.3812528 0.3952305 0.5099811 0.5155719 0.5221588 0.5460586 0.5465870 0.5875287 0.6074445 0.6075657 0.6102370 0.7577176 0.8099794 0.8378975 0.8938155 0.9275232 0.9410156 1.1003320 1.1164693 1.2660609 1.2728639 1.3161252 1.3471098 1.4107970 1.4817960 1.4980779 1.5118880 1.5810792 1.6006371 1.6316893 1.7027377 1.7097127 1.7279288 1.7867465 1.7961805 1.8102516 1.8351400 1.8879601 1.9833783 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28378 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252543 -3.2446563 -3.2446510 -3.2397204 -3.2397093 -3.2142391 -3.2142260 -1.9876972 -1.9875190 -1.9838900 -1.9836011 -1.9834735 -1.9834385 -1.9815925 -1.9814014 -1.9779670 -1.9779189 -1.9776863 -1.9775171 -1.9771837 -1.9770372 -1.9768226 -1.9766485 -1.9747843 -1.9744884 -1.9732884 -1.9729265 -0.4102448 -0.3077022 -0.1388984 -0.1317129 0.1664768 0.2526529 0.2804668 0.3809349 0.3953193 0.5099322 0.5155130 0.5222223 0.5460512 0.5465831 0.5874091 0.6074570 0.6075774 0.6102670 0.7575878 0.8102509 0.8376767 0.8943445 0.9279067 0.9412562 1.1003014 1.1165019 1.2659234 1.2724947 1.3158662 1.3475138 1.4105079 1.4816078 1.4981483 1.5120689 1.5810805 1.6004913 1.6313220 1.7031801 1.7093859 1.7275030 1.7861988 1.7962468 1.8105037 1.8345965 1.8874176 1.9830536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28266 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252543 -3.2446563 -3.2446510 -3.2397204 -3.2397093 -3.2142391 -3.2142260 -1.9876976 -1.9875186 -1.9838907 -1.9836004 -1.9834735 -1.9834383 -1.9815929 -1.9814010 -1.9779674 -1.9779186 -1.9776870 -1.9775166 -1.9771837 -1.9770366 -1.9768234 -1.9766486 -1.9747853 -1.9744877 -1.9732887 -1.9729257 -0.4104122 -0.3073710 -0.1390211 -0.1317496 0.1664569 0.2530844 0.2800882 0.3806173 0.3954074 0.5098738 0.5154541 0.5222906 0.5460438 0.5465792 0.5872904 0.6074694 0.6075893 0.6102971 0.7574588 0.8105270 0.8374566 0.8948736 0.9282888 0.9414962 1.1002711 1.1165344 1.2657864 1.2721173 1.3156059 1.3479197 1.4102278 1.4814202 1.4982191 1.5122503 1.5810776 1.6003456 1.6309588 1.7036235 1.7090520 1.7270796 1.7856512 1.7963097 1.8107574 1.8340575 1.8868765 1.9827286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28153 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252542 -3.2446563 -3.2446510 -3.2397204 -3.2397092 -3.2142391 -3.2142260 -1.9876979 -1.9875181 -1.9838914 -1.9835997 -1.9834735 -1.9834381 -1.9815933 -1.9814007 -1.9779677 -1.9779183 -1.9776876 -1.9775161 -1.9771837 -1.9770359 -1.9768243 -1.9766488 -1.9747863 -1.9744871 -1.9732890 -1.9729250 -0.4105790 -0.3070399 -0.1391444 -0.1317864 0.1664376 0.2535167 0.2797107 0.3802999 0.3954946 0.5098062 0.5153954 0.5223634 0.5460364 0.5465753 0.5871726 0.6074819 0.6076011 0.6103271 0.7573308 0.8108077 0.8372371 0.8954028 0.9286694 0.9417355 1.1002409 1.1165668 1.2656499 1.2717317 1.3153445 1.3483274 1.4099566 1.4812332 1.4982903 1.5124321 1.5810704 1.6002000 1.6305997 1.7040678 1.7087113 1.7266586 1.7851034 1.7963690 1.8110128 1.8335233 1.8863368 1.9824033 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28041 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446563 -3.2446485 -3.2397203 -3.2397092 -3.2142390 -3.2142259 -1.9876946 -1.9874802 -1.9838915 -1.9835990 -1.9834244 -1.9834206 -1.9815788 -1.9813943 -1.9779455 -1.9779105 -1.9776693 -1.9775125 -1.9771812 -1.9770352 -1.9768218 -1.9766365 -1.9747872 -1.9744859 -1.9732892 -1.9729241 -0.4107451 -0.3067087 -0.1392683 -0.1318231 0.1664192 0.2539498 0.2793345 0.3799836 0.3955811 0.5097298 0.5153508 0.5224415 0.5460308 0.5465722 0.5870558 0.6074954 0.6076131 0.6103673 0.7572042 0.8110932 0.8370210 0.8959320 0.9290489 0.9419822 1.1002125 1.1165991 1.2655157 1.2713379 1.3150861 1.3487372 1.4096976 1.4810480 1.4983629 1.5126143 1.5810591 1.6000598 1.6302452 1.7045132 1.7083653 1.7262416 1.7845581 1.7964303 1.8112699 1.8330003 1.8858064 1.9821218 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27928 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446563 -3.2446485 -3.2397203 -3.2397091 -3.2142391 -3.2142259 -1.9876949 -1.9874799 -1.9838922 -1.9835983 -1.9834242 -1.9834206 -1.9815793 -1.9813939 -1.9779459 -1.9779102 -1.9776699 -1.9775120 -1.9771813 -1.9770346 -1.9768226 -1.9766367 -1.9747882 -1.9744853 -1.9732895 -1.9729233 -0.4109107 -0.3063775 -0.1393929 -0.1318598 0.1664012 0.2543838 0.2789594 0.3796669 0.3956669 0.5096442 0.5152923 0.5225227 0.5460234 0.5465683 0.5869401 0.6075080 0.6076251 0.6103975 0.7570780 0.8113833 0.8368027 0.8964611 0.9294267 0.9422203 1.1001827 1.1166312 1.2653800 1.2709356 1.3148230 1.3491486 1.4094442 1.4808625 1.4984348 1.5127969 1.5810435 1.5999145 1.6298944 1.7049594 1.7080116 1.7258253 1.7840101 1.7964821 1.8115285 1.8324756 1.8852694 1.9817965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27815 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446563 -3.2446485 -3.2397204 -3.2397091 -3.2142391 -3.2142259 -1.9876952 -1.9874796 -1.9838929 -1.9835976 -1.9834240 -1.9834206 -1.9815797 -1.9813936 -1.9779463 -1.9779099 -1.9776704 -1.9775114 -1.9771813 -1.9770340 -1.9768235 -1.9766369 -1.9747891 -1.9744846 -1.9732897 -1.9729225 -0.4110755 -0.3060463 -0.1395181 -0.1318965 0.1663840 0.2548187 0.2785855 0.3793504 0.3957518 0.5095500 0.5152338 0.5226079 0.5460160 0.5465644 0.5868253 0.6075205 0.6076372 0.6104277 0.7569526 0.8116781 0.8365851 0.8969902 0.9298030 0.9424578 1.1001531 1.1166632 1.2652447 1.2705248 1.3145595 1.3495617 1.4091995 1.4806777 1.4985069 1.5129798 1.5810236 1.5997694 1.6295479 1.7054066 1.7076516 1.7254114 1.7834621 1.7965298 1.8117885 1.8319558 1.8847339 1.9814710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27703 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446563 -3.2446485 -3.2397204 -3.2397091 -3.2142391 -3.2142258 -1.9876956 -1.9874793 -1.9838935 -1.9835970 -1.9834239 -1.9834206 -1.9815801 -1.9813933 -1.9779466 -1.9779096 -1.9776709 -1.9775109 -1.9771813 -1.9770333 -1.9768243 -1.9766371 -1.9747901 -1.9744840 -1.9732900 -1.9729218 -0.4112398 -0.3057151 -0.1396439 -0.1319332 0.1663673 0.2552543 0.2782128 0.3790342 0.3958360 0.5094473 0.5151755 0.5226968 0.5460086 0.5465604 0.5867116 0.6075331 0.6076493 0.6104580 0.7568281 0.8119774 0.8363680 0.8975194 0.9301778 0.9426946 1.1001237 1.1166951 1.2651099 1.2701055 1.3142955 1.3499766 1.4089635 1.4804936 1.4985793 1.5131632 1.5809995 1.5996243 1.6292056 1.7058547 1.7072856 1.7249999 1.7829138 1.7965732 1.8120501 1.8314410 1.8841997 1.9811455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27590 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446563 -3.2446484 -3.2397204 -3.2397091 -3.2142392 -3.2142258 -1.9876959 -1.9874790 -1.9838942 -1.9835963 -1.9834237 -1.9834206 -1.9815806 -1.9813930 -1.9779470 -1.9779093 -1.9776715 -1.9775104 -1.9771813 -1.9770327 -1.9768252 -1.9766374 -1.9747911 -1.9744833 -1.9732902 -1.9729210 -0.4114034 -0.3053839 -0.1397704 -0.1319699 0.1663513 0.2556909 0.2778413 0.3787183 0.3959194 0.5093365 0.5151173 0.5227891 0.5460012 0.5465565 0.5865990 0.6075457 0.6076615 0.6104884 0.7567044 0.8122814 0.8361516 0.8980484 0.9305511 0.9429308 1.1000944 1.1167269 1.2649755 1.2696776 1.3140313 1.3503933 1.4087360 1.4803102 1.4986518 1.5133469 1.5809711 1.5994794 1.6288675 1.7063038 1.7069138 1.7245908 1.7823654 1.7966121 1.8123131 1.8309312 1.8836669 1.9808199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27477 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446564 -3.2446484 -3.2397204 -3.2397090 -3.2142392 -3.2142258 -1.9876962 -1.9874788 -1.9838949 -1.9835956 -1.9834236 -1.9834205 -1.9815810 -1.9813926 -1.9779474 -1.9779090 -1.9776720 -1.9775098 -1.9771813 -1.9770321 -1.9768260 -1.9766376 -1.9747921 -1.9744827 -1.9732904 -1.9729203 -0.4115664 -0.3050526 -0.1398975 -0.1320066 0.1663360 0.2561282 0.2774711 0.3784028 0.3960021 0.5092176 0.5150592 0.5228846 0.5459937 0.5465526 0.5864874 0.6075584 0.6076738 0.6105187 0.7565817 0.8125900 0.8359358 0.8985775 0.9309230 0.9431663 1.1000654 1.1167585 1.2648416 1.2692409 1.3137671 1.3508118 1.4085170 1.4801276 1.4987246 1.5135309 1.5809385 1.5993346 1.6285337 1.7065364 1.7067539 1.7241841 1.7818168 1.7966464 1.8125776 1.8304264 1.8831356 1.9804944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27365 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446564 -3.2446484 -3.2397205 -3.2397090 -3.2142392 -3.2142258 -1.9876965 -1.9874785 -1.9838955 -1.9835950 -1.9834234 -1.9834205 -1.9815814 -1.9813923 -1.9779477 -1.9779087 -1.9776725 -1.9775093 -1.9771813 -1.9770315 -1.9768268 -1.9766378 -1.9747930 -1.9744820 -1.9732907 -1.9729195 -0.4117287 -0.3047214 -0.1400252 -0.1320433 0.1663212 0.2565664 0.2771021 0.3780875 0.3960840 0.5090910 0.5150013 0.5229831 0.5459863 0.5465486 0.5863769 0.6075710 0.6076861 0.6105491 0.7564598 0.8129031 0.8357207 0.8991064 0.9312934 0.9434012 1.1000365 1.1167900 1.2647081 1.2687954 1.3135031 1.3512321 1.4083065 1.4799458 1.4987975 1.5137153 1.5809016 1.5991899 1.6282041 1.7061535 1.7072048 1.7237797 1.7812680 1.7966759 1.8128434 1.8299267 1.8826056 1.9801690 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27252 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252541 -3.2446564 -3.2446484 -3.2397205 -3.2397090 -3.2142393 -3.2142257 -1.9876968 -1.9874782 -1.9838962 -1.9835943 -1.9834233 -1.9834205 -1.9815818 -1.9813920 -1.9779481 -1.9779084 -1.9776730 -1.9775088 -1.9771813 -1.9770308 -1.9768277 -1.9766381 -1.9747940 -1.9744814 -1.9732909 -1.9729187 -0.4118905 -0.3043902 -0.1401535 -0.1320800 0.1663071 0.2570054 0.2767343 0.3777725 0.3961652 0.5089569 0.5149434 0.5230843 0.5459789 0.5465447 0.5862675 0.6075837 0.6076985 0.6105796 0.7563387 0.8132208 0.8355061 0.8996353 0.9316623 0.9436354 1.1000079 1.1168214 1.2645751 1.2683411 1.3132393 1.3516541 1.4081043 1.4797647 1.4988704 1.5138999 1.5808604 1.5990453 1.6278788 1.7057654 1.7076568 1.7233778 1.7807190 1.7967004 1.8131106 1.8294322 1.8820770 1.9798437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27140 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446564 -3.2446484 -3.2397205 -3.2397090 -3.2142393 -3.2142257 -1.9876971 -1.9874779 -1.9838968 -1.9835936 -1.9834231 -1.9834205 -1.9815823 -1.9813917 -1.9779485 -1.9779081 -1.9776735 -1.9775083 -1.9771813 -1.9770302 -1.9768285 -1.9766383 -1.9747950 -1.9744807 -1.9732911 -1.9729180 -0.4120516 -0.3040591 -0.1402825 -0.1321167 0.1662937 0.2574452 0.2763678 0.3774579 0.3962456 0.5088155 0.5148857 0.5231881 0.5459714 0.5465407 0.5861592 0.6075964 0.6077109 0.6106101 0.7562185 0.8135431 0.8352923 0.9001641 0.9320297 0.9438690 1.0999794 1.1168527 1.2644425 1.2678779 1.3129760 1.3520779 1.4079104 1.4795843 1.4989435 1.5140849 1.5808151 1.5989009 1.6275578 1.7053722 1.7081096 1.7229783 1.7801697 1.7967198 1.8133792 1.8289429 1.8815499 1.9795185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27027 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446564 -3.2446484 -3.2397205 -3.2397090 -3.2142393 -3.2142257 -1.9876974 -1.9874776 -1.9838975 -1.9835930 -1.9834230 -1.9834204 -1.9815827 -1.9813914 -1.9779488 -1.9779078 -1.9776740 -1.9775077 -1.9771813 -1.9770296 -1.9768293 -1.9766386 -1.9747959 -1.9744801 -1.9732914 -1.9729172 -0.4122120 -0.3037279 -0.1404121 -0.1321533 0.1662808 0.2578859 0.2760026 0.3771435 0.3963252 0.5086671 0.5148281 0.5232941 0.5459640 0.5465368 0.5860521 0.6076091 0.6077234 0.6106406 0.7560992 0.8138698 0.8350790 0.9006929 0.9323957 0.9441019 1.0999511 1.1168838 1.2643104 1.2674058 1.3127133 1.3525034 1.4077246 1.4794048 1.4990166 1.5142702 1.5807654 1.5987565 1.6272411 1.7049740 1.7085635 1.7225812 1.7796201 1.7967338 1.8136490 1.8284588 1.8810242 1.9791934 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26914 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446564 -3.2446484 -3.2397205 -3.2397089 -3.2142393 -3.2142256 -1.9876977 -1.9874773 -1.9838981 -1.9835923 -1.9834228 -1.9834204 -1.9815831 -1.9813910 -1.9779492 -1.9779075 -1.9776745 -1.9775072 -1.9771813 -1.9770290 -1.9768301 -1.9766388 -1.9747969 -1.9744795 -1.9732916 -1.9729165 -0.4123719 -0.3033967 -0.1405423 -0.1321899 0.1662685 0.2583274 0.2756387 0.3768295 0.3964042 0.5085117 0.5147707 0.5234023 0.5459565 0.5465328 0.5859461 0.6076219 0.6077360 0.6106712 0.7559807 0.8142011 0.8348664 0.9012215 0.9327601 0.9443341 1.0999230 1.1169149 1.2641787 1.2669246 1.3124514 1.3529306 1.4075468 1.4792260 1.4990897 1.5144558 1.5807116 1.5986122 1.6269287 1.7045711 1.7090182 1.7221865 1.7790703 1.7967425 1.8139202 1.8279801 1.8804999 1.9788686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26802 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446564 -3.2446484 -3.2397206 -3.2397089 -3.2142394 -3.2142256 -1.9876980 -1.9874770 -1.9838988 -1.9835916 -1.9834226 -1.9834204 -1.9815835 -1.9813907 -1.9779495 -1.9779072 -1.9776751 -1.9775067 -1.9771812 -1.9770283 -1.9768309 -1.9766391 -1.9747979 -1.9744788 -1.9732918 -1.9729157 -0.4125311 -0.3030656 -0.1406731 -0.1322265 0.1662568 0.2587697 0.2752760 0.3765158 0.3964824 0.5083497 0.5147133 0.5235124 0.5459491 0.5465289 0.5858413 0.6076346 0.6077486 0.6107018 0.7558631 0.8145368 0.8346545 0.9017499 0.9331230 0.9445657 1.0998951 1.1169458 1.2640475 1.2664345 1.3121903 1.3533596 1.4073770 1.4790480 1.4991627 1.5146416 1.5806536 1.5984680 1.6266207 1.7041636 1.7094739 1.7217942 1.7785201 1.7967455 1.8141925 1.8275068 1.8799770 1.9785440 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26689 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446564 -3.2446484 -3.2397206 -3.2397089 -3.2142394 -3.2142256 -1.9876983 -1.9874767 -1.9838994 -1.9835910 -1.9834225 -1.9834203 -1.9815839 -1.9813904 -1.9779499 -1.9779069 -1.9776756 -1.9775062 -1.9771812 -1.9770277 -1.9768317 -1.9766393 -1.9747988 -1.9744782 -1.9732920 -1.9729149 -0.4126896 -0.3027345 -0.1408045 -0.1322631 0.1662457 0.2592128 0.2749147 0.3762024 0.3965598 0.5081812 0.5146561 0.5236242 0.5459416 0.5465249 0.5857377 0.6076474 0.6077613 0.6107324 0.7557463 0.8148770 0.8344432 0.9022783 0.9334845 0.9447966 1.0998673 1.1169765 1.2639168 1.2659354 1.3119303 1.3537903 1.4072151 1.4788708 1.4992357 1.5148276 1.5805914 1.5983239 1.6263168 1.7037517 1.7099306 1.7214043 1.7779696 1.7967429 1.8144661 1.8270389 1.8794556 1.9782197 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26577 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446564 -3.2446484 -3.2397206 -3.2397089 -3.2142394 -3.2142255 -1.9876986 -1.9874765 -1.9839000 -1.9835903 -1.9834223 -1.9834203 -1.9815844 -1.9813901 -1.9779503 -1.9779066 -1.9776761 -1.9775057 -1.9771812 -1.9770271 -1.9768326 -1.9766396 -1.9747998 -1.9744776 -1.9732922 -1.9729142 -0.4128475 -0.3024035 -0.1409366 -0.1322997 0.1662351 0.2596567 0.2745547 0.3758894 0.3966366 0.5080064 0.5145991 0.5237375 0.5459341 0.5465210 0.5856353 0.6076602 0.6077740 0.6107630 0.7556303 0.8152217 0.8342325 0.9028064 0.9338444 0.9450269 1.0998398 1.1170072 1.2637865 1.2654271 1.3116715 1.3542227 1.4070609 1.4786944 1.4993086 1.5150140 1.5805251 1.5981799 1.6260173 1.7033355 1.7103882 1.7210168 1.7774187 1.7967344 1.8147409 1.8265764 1.8789356 1.9778957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26464 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252540 -3.2446565 -3.2446484 -3.2397206 -3.2397088 -3.2142395 -3.2142255 -1.9876989 -1.9874762 -1.9839007 -1.9835897 -1.9834222 -1.9834203 -1.9815848 -1.9813898 -1.9779506 -1.9779063 -1.9776766 -1.9775051 -1.9771812 -1.9770265 -1.9768334 -1.9766398 -1.9748007 -1.9744769 -1.9732925 -1.9729134 -0.4130048 -0.3020725 -0.1410692 -0.1323362 0.1662252 0.2601014 0.2741960 0.3755767 0.3967126 0.5078255 0.5145421 0.5238521 0.5459267 0.5465170 0.5855341 0.6076730 0.6077868 0.6107937 0.7555151 0.8155708 0.8340225 0.9033345 0.9342028 0.9452564 1.0998124 1.1170377 1.2636567 1.2649099 1.3114140 1.3546568 1.4069143 1.4785189 1.4993814 1.5152005 1.5804546 1.5980360 1.6257221 1.7029153 1.7108467 1.7206318 1.7768675 1.7967199 1.8150168 1.8261195 1.8784171 1.9775720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26351 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397206 -3.2397088 -3.2142395 -3.2142255 -1.9876992 -1.9874759 -1.9839013 -1.9835890 -1.9834220 -1.9834203 -1.9815852 -1.9813895 -1.9779510 -1.9779060 -1.9776771 -1.9775046 -1.9771811 -1.9770259 -1.9768342 -1.9766401 -1.9748017 -1.9744763 -1.9732927 -1.9729127 -0.4131615 -0.3017415 -0.1412025 -0.1323727 0.1662158 0.2605469 0.2738387 0.3752643 0.3967879 0.5076387 0.5144854 0.5239679 0.5459192 0.5465131 0.5854341 0.6076858 0.6077997 0.6108244 0.7554008 0.8159242 0.8338132 0.9038623 0.9345597 0.9454853 1.0997853 1.1170681 1.2635273 1.2643836 1.3111578 1.3550925 1.4067754 1.4783441 1.4994540 1.5153872 1.5803801 1.5978922 1.6254311 1.7024910 1.7113061 1.7202491 1.7763159 1.7966994 1.8152938 1.8256681 1.8778999 1.9772486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26239 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397207 -3.2397088 -3.2142395 -3.2142255 -1.9876995 -1.9874756 -1.9839019 -1.9835884 -1.9834219 -1.9834202 -1.9815856 -1.9813891 -1.9779513 -1.9779057 -1.9776776 -1.9775041 -1.9771811 -1.9770253 -1.9768350 -1.9766403 -1.9748026 -1.9744757 -1.9732929 -1.9729119 -0.4133175 -0.3014106 -0.1413363 -0.1324092 0.1662069 0.2609933 0.2734827 0.3749522 0.3968625 0.5074461 0.5144287 0.5240848 0.5459117 0.5465091 0.5853354 0.6076986 0.6078126 0.6108552 0.7552874 0.8162821 0.8336045 0.9043899 0.9349150 0.9457135 1.0997583 1.1170984 1.2633984 1.2638482 1.3109032 1.3555300 1.4066438 1.4781702 1.4995264 1.5155742 1.5803015 1.5977485 1.6251444 1.7020630 1.7117665 1.7198689 1.7757639 1.7966727 1.8155719 1.8252223 1.8773843 1.9769256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26126 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397207 -3.2397088 -3.2142396 -3.2142254 -1.9876998 -1.9874753 -1.9839026 -1.9835877 -1.9834217 -1.9834202 -1.9815860 -1.9813888 -1.9779517 -1.9779054 -1.9776780 -1.9775036 -1.9771811 -1.9770247 -1.9768357 -1.9766406 -1.9748036 -1.9744751 -1.9732931 -1.9729112 -0.4134729 -0.3010797 -0.1414708 -0.1324457 0.1661986 0.2614404 0.2731281 0.3746406 0.3969363 0.5072480 0.5143722 0.5242024 0.5459042 0.5465052 0.5852378 0.6077115 0.6078256 0.6108859 0.7551747 0.8166444 0.8333965 0.9049174 0.9352689 0.9459410 1.0997315 1.1171286 1.2632700 1.2633037 1.3106503 1.3559691 1.4065196 1.4779971 1.4995985 1.5157613 1.5802190 1.5976048 1.6248620 1.7016313 1.7122279 1.7194911 1.7752115 1.7966397 1.8158510 1.8247822 1.8768701 1.9766030 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7930.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26014 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397220 -3.2397088 -3.2142396 -3.2142255 -1.9877061 -1.9874755 -1.9839032 -1.9835871 -1.9834329 -1.9834228 -1.9815864 -1.9813885 -1.9779520 -1.9779052 -1.9776785 -1.9775031 -1.9771844 -1.9770572 -1.9768381 -1.9766412 -1.9748133 -1.9744880 -1.9733009 -1.9729104 -0.4136276 -0.3007494 -0.1416068 -0.1324821 0.1661909 0.2618883 0.2727745 0.3743292 0.3970092 0.5070443 0.5143105 0.5243206 0.5458968 0.5465012 0.5851412 0.6077243 0.6078200 0.6109167 0.7550627 0.8170109 0.8331891 0.9054446 0.9356191 0.9461678 1.0997050 1.1171586 1.2627487 1.2631412 1.3103990 1.3564054 1.4064019 1.4778242 1.4996704 1.5159481 1.5801308 1.5974613 1.6245811 1.7011890 1.7126901 1.7191158 1.7746517 1.7965929 1.8161310 1.8243477 1.8763574 1.9762802 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25901 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397220 -3.2397087 -3.2142396 -3.2142254 -1.9877064 -1.9874752 -1.9839038 -1.9835864 -1.9834327 -1.9834228 -1.9815868 -1.9813882 -1.9779524 -1.9779049 -1.9776790 -1.9775025 -1.9771844 -1.9770566 -1.9768389 -1.9766415 -1.9748142 -1.9744874 -1.9733011 -1.9729097 -0.4137818 -0.3004187 -0.1417425 -0.1325185 0.1661837 0.2623370 0.2724227 0.3740182 0.3970816 0.5068354 0.5142543 0.5244396 0.5458893 0.5464972 0.5850462 0.6077372 0.6078330 0.6109475 0.7549516 0.8173819 0.8329825 0.9059716 0.9359699 0.9463939 1.0996786 1.1171885 1.2621862 1.2630138 1.3101496 1.3568479 1.4062920 1.4776529 1.4997419 1.5161356 1.5800404 1.5973178 1.6243070 1.7007503 1.7131533 1.7187429 1.7740985 1.7965471 1.8164121 1.8239190 1.8758461 1.9759584 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25788 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397220 -3.2397087 -3.2142397 -3.2142254 -1.9877067 -1.9874750 -1.9839044 -1.9835858 -1.9834325 -1.9834227 -1.9815872 -1.9813879 -1.9779527 -1.9779046 -1.9776795 -1.9775020 -1.9771844 -1.9770560 -1.9768397 -1.9766417 -1.9748151 -1.9744868 -1.9733013 -1.9729090 -0.4139352 -0.3000880 -0.1418787 -0.1325549 0.1661770 0.2627865 0.2720722 0.3737076 0.3971534 0.5066213 0.5141983 0.5245590 0.5458818 0.5464933 0.5849525 0.6077501 0.6078461 0.6109783 0.7548414 0.8177571 0.8327764 0.9064983 0.9363191 0.9466193 1.0996524 1.1172183 1.2616148 1.2628868 1.3099021 1.3572920 1.4061892 1.4774823 1.4998131 1.5163232 1.5799461 1.5971744 1.6240371 1.7003084 1.7136174 1.7183724 1.7735448 1.7964948 1.8166941 1.8234961 1.8753363 1.9756370 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25676 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397220 -3.2397087 -3.2142397 -3.2142254 -1.9877070 -1.9874747 -1.9839051 -1.9835851 -1.9834324 -1.9834227 -1.9815876 -1.9813876 -1.9779530 -1.9779043 -1.9776800 -1.9775015 -1.9771844 -1.9770554 -1.9768406 -1.9766420 -1.9748161 -1.9744863 -1.9733014 -1.9729082 -0.4140881 -0.2997574 -0.1420156 -0.1325912 0.1661708 0.2632368 0.2717232 0.3733973 0.3972244 0.5064021 0.5141424 0.5246787 0.5458743 0.5464893 0.5848601 0.6077630 0.6078592 0.6110092 0.7547320 0.8181366 0.8325711 0.9070248 0.9366668 0.9468440 1.0996264 1.1172480 1.2610345 1.2627603 1.3096566 1.3577377 1.4060932 1.4773127 1.4998840 1.5165109 1.5798481 1.5970311 1.6237712 1.6998633 1.7140825 1.7180044 1.7729907 1.7964358 1.8169771 1.8230790 1.8748280 1.9753161 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25563 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252539 -3.2446565 -3.2446483 -3.2397221 -3.2397087 -3.2142397 -3.2142254 -1.9877073 -1.9874744 -1.9839057 -1.9835845 -1.9834322 -1.9834227 -1.9815880 -1.9813873 -1.9779534 -1.9779040 -1.9776805 -1.9775010 -1.9771843 -1.9770548 -1.9768414 -1.9766423 -1.9748170 -1.9744857 -1.9733016 -1.9729075 -0.4142403 -0.2994269 -0.1421530 -0.1326275 0.1661651 0.2636879 0.2713755 0.3730875 0.3972947 0.5061781 0.5140866 0.5247987 0.5458669 0.5464854 0.5847689 0.6077759 0.6078724 0.6110400 0.7546233 0.8185204 0.8323664 0.9075510 0.9370130 0.9470679 1.0996005 1.1172775 1.2604453 1.2626343 1.3094132 1.3581851 1.4060041 1.4771439 1.4999544 1.5166987 1.5797463 1.5968878 1.6235095 1.6994153 1.7145484 1.7176387 1.7724361 1.7963702 1.8172608 1.8226677 1.8743211 1.9749957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25450 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446483 -3.2397221 -3.2397086 -3.2142398 -3.2142253 -1.9877077 -1.9874741 -1.9839063 -1.9835839 -1.9834320 -1.9834226 -1.9815884 -1.9813870 -1.9779537 -1.9779037 -1.9776810 -1.9775005 -1.9771843 -1.9770542 -1.9768422 -1.9766425 -1.9748179 -1.9744851 -1.9733017 -1.9729067 -0.4143918 -0.2990964 -0.1422910 -0.1326637 0.1661599 0.2641397 0.2710293 0.3727779 0.3973643 0.5059492 0.5140310 0.5249188 0.5458594 0.5464814 0.5846791 0.6077888 0.6078857 0.6110709 0.7545155 0.8189084 0.8321624 0.9080769 0.9373576 0.9472912 1.0995749 1.1173069 1.2598473 1.2625088 1.3091719 1.3586340 1.4059216 1.4769761 1.5000243 1.5168867 1.5796408 1.5967446 1.6232519 1.6989644 1.7150153 1.7172756 1.7718811 1.7962978 1.8175454 1.8222623 1.8738158 1.9746757 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25338 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446483 -3.2397221 -3.2397086 -3.2142398 -3.2142253 -1.9877080 -1.9874738 -1.9839069 -1.9835832 -1.9834319 -1.9834226 -1.9815888 -1.9813867 -1.9779541 -1.9779034 -1.9776814 -1.9775000 -1.9771842 -1.9770536 -1.9768430 -1.9766428 -1.9748188 -1.9744845 -1.9733019 -1.9729060 -0.4145427 -0.2987661 -0.1424296 -0.1326999 0.1661553 0.2645923 0.2706845 0.3724688 0.3974332 0.5057156 0.5139756 0.5250389 0.5458519 0.5464775 0.5845906 0.6078017 0.6078990 0.6111018 0.7544085 0.8193006 0.8319591 0.9086025 0.9377007 0.9475138 1.0995495 1.1173362 1.2592406 1.2623837 1.3089328 1.3590846 1.4058457 1.4768091 1.5000938 1.5170747 1.5795317 1.5966015 1.6229982 1.6985108 1.7154831 1.7169148 1.7713255 1.7962185 1.8178308 1.8218628 1.8733119 1.9743562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25225 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446483 -3.2397221 -3.2397086 -3.2142398 -3.2142253 -1.9877083 -1.9874735 -1.9839075 -1.9835826 -1.9834317 -1.9834226 -1.9815892 -1.9813863 -1.9779544 -1.9779032 -1.9776819 -1.9774995 -1.9771842 -1.9770529 -1.9768438 -1.9766431 -1.9748198 -1.9744840 -1.9733020 -1.9729053 -0.4146930 -0.2984358 -0.1425688 -0.1327361 0.1661511 0.2650457 0.2703412 0.3721600 0.3975015 0.5054774 0.5139203 0.5251589 0.5458444 0.5464736 0.5845033 0.6078146 0.6079123 0.6111327 0.7543022 0.8196970 0.8317564 0.9091278 0.9380422 0.9477356 1.0995243 1.1173653 1.2586252 1.2622592 1.3086959 1.3595367 1.4057763 1.4766430 1.5001627 1.5172628 1.5794191 1.5964585 1.6227486 1.6980545 1.7159519 1.7165565 1.7707695 1.7961324 1.8181168 1.8214693 1.8728096 1.9740373 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25113 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446482 -3.2397221 -3.2397086 -3.2142398 -3.2142252 -1.9877086 -1.9874733 -1.9839081 -1.9835820 -1.9834315 -1.9834225 -1.9815896 -1.9813860 -1.9779547 -1.9779029 -1.9776824 -1.9774990 -1.9771842 -1.9770523 -1.9768446 -1.9766434 -1.9748207 -1.9744834 -1.9733022 -1.9729045 -0.4148427 -0.2981056 -0.1427086 -0.1327722 0.1661474 0.2654999 0.2699993 0.3718517 0.3975690 0.5052348 0.5138652 0.5252788 0.5458370 0.5464696 0.5844174 0.6078275 0.6079257 0.6111636 0.7541967 0.8200976 0.8315545 0.9096527 0.9383821 0.9479568 1.0994992 1.1173944 1.2580011 1.2621351 1.3084614 1.3599904 1.4057133 1.4764778 1.5002311 1.5174509 1.5793030 1.5963156 1.6225029 1.6975958 1.7162007 1.7164215 1.7702130 1.7960394 1.8184036 1.8210818 1.8723087 1.9737188 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25000 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446482 -3.2397222 -3.2397085 -3.2142399 -3.2142252 -1.9877089 -1.9874730 -1.9839087 -1.9835813 -1.9834314 -1.9834225 -1.9815900 -1.9813857 -1.9779551 -1.9779026 -1.9776829 -1.9774985 -1.9771841 -1.9770517 -1.9768454 -1.9766437 -1.9748216 -1.9744828 -1.9733023 -1.9729038 -0.4149917 -0.2977756 -0.1428489 -0.1328082 0.1661441 0.2659548 0.2696589 0.3715437 0.3976358 0.5049877 0.5138102 0.5253984 0.5458295 0.5464657 0.5843328 0.6078405 0.6079392 0.6111946 0.7540920 0.8205024 0.8313532 0.9101774 0.9387205 0.9481771 1.0994744 1.1174233 1.2573685 1.2620115 1.3082291 1.3604457 1.4056565 1.4763136 1.5002988 1.5176391 1.5791836 1.5961727 1.6222611 1.6971346 1.7158472 1.7168921 1.7696560 1.7959394 1.8186910 1.8207002 1.8718093 1.9734009 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24887 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446482 -3.2397222 -3.2397085 -3.2142399 -3.2142252 -1.9877092 -1.9874727 -1.9839093 -1.9835807 -1.9834312 -1.9834225 -1.9815904 -1.9813854 -1.9779554 -1.9779023 -1.9776833 -1.9774979 -1.9771841 -1.9770511 -1.9768462 -1.9766440 -1.9748225 -1.9744823 -1.9733024 -1.9729031 -0.4151400 -0.2974456 -0.1429898 -0.1328443 0.1661413 0.2664105 0.2693200 0.3712361 0.3977020 0.5047364 0.5137554 0.5255177 0.5458220 0.5464617 0.5842496 0.6078534 0.6079526 0.6112255 0.7539881 0.8209113 0.8311526 0.9107016 0.9390573 0.9483968 1.0994497 1.1174521 1.2567275 1.2618884 1.3079993 1.3609025 1.4056058 1.4761502 1.5003659 1.5178273 1.5790608 1.5960299 1.6220232 1.6966712 1.7154963 1.7173636 1.7690985 1.7958325 1.8189790 1.8203247 1.8713115 1.9730835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24775 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446482 -3.2397222 -3.2397085 -3.2142399 -3.2142251 -1.9877095 -1.9874724 -1.9839099 -1.9835801 -1.9834310 -1.9834225 -1.9815907 -1.9813851 -1.9779557 -1.9779020 -1.9776838 -1.9774974 -1.9771840 -1.9770505 -1.9768470 -1.9766442 -1.9748234 -1.9744817 -1.9733026 -1.9729023 -0.4152877 -0.2971158 -0.1431313 -0.1328802 0.1661390 0.2668669 0.2689826 0.3709289 0.3977675 0.5044808 0.5137007 0.5256367 0.5458146 0.5464578 0.5841676 0.6078663 0.6079662 0.6112565 0.7538850 0.8213242 0.8309527 0.9112255 0.9393926 0.9486157 1.0994253 1.1174807 1.2560781 1.2617658 1.3077719 1.3613609 1.4055612 1.4759878 1.5004324 1.5180155 1.5789347 1.5958871 1.6217891 1.6962056 1.7151477 1.7178360 1.7685405 1.7957185 1.8192676 1.8199552 1.8708152 1.9727666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24662 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252538 -3.2446566 -3.2446482 -3.2397222 -3.2397085 -3.2142400 -3.2142251 -1.9877098 -1.9874721 -1.9839105 -1.9835794 -1.9834309 -1.9834224 -1.9815911 -1.9813848 -1.9779561 -1.9779017 -1.9776842 -1.9774969 -1.9771840 -1.9770499 -1.9768478 -1.9766445 -1.9748243 -1.9744811 -1.9733027 -1.9729016 -0.4154348 -0.2967861 -0.1432733 -0.1329162 0.1661372 0.2673241 0.2686467 0.3706221 0.3978323 0.5042211 0.5136462 0.5257551 0.5458071 0.5464539 0.5840870 0.6078793 0.6079797 0.6112874 0.7537826 0.8217413 0.8307535 0.9117490 0.9397263 0.9488339 1.0994010 1.1175092 1.2554204 1.2616437 1.3075469 1.3618208 1.4055225 1.4758264 1.5004981 1.5182037 1.5788056 1.5957444 1.6215587 1.6957380 1.7148016 1.7183093 1.7679820 1.7955974 1.8195567 1.8195919 1.8703204 1.9724502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24550 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252537 -3.2446566 -3.2446482 -3.2397222 -3.2397085 -3.2142400 -3.2142251 -1.9877101 -1.9874718 -1.9839111 -1.9835788 -1.9834307 -1.9834224 -1.9815915 -1.9813845 -1.9779564 -1.9779015 -1.9776847 -1.9774964 -1.9771839 -1.9770493 -1.9768486 -1.9766448 -1.9748252 -1.9744806 -1.9733028 -1.9729009 -0.4155813 -0.2964565 -0.1434159 -0.1329520 0.1661357 0.2677820 0.2683122 0.3703158 0.3978964 0.5039574 0.5135919 0.5258731 0.5457997 0.5464499 0.5840078 0.6078922 0.6079933 0.6113184 0.7536810 0.8221624 0.8305550 0.9122721 0.9400584 0.9490514 1.0993769 1.1175376 1.2547546 1.2615221 1.3073243 1.3622822 1.4054897 1.4756658 1.5005631 1.5183919 1.5786734 1.5956018 1.6213320 1.6952684 1.7144580 1.7187836 1.7674229 1.7954693 1.8192346 1.8198462 1.8698271 1.9721344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24437 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252537 -3.2446566 -3.2446482 -3.2397223 -3.2397084 -3.2142400 -3.2142251 -1.9877104 -1.9874716 -1.9839117 -1.9835782 -1.9834305 -1.9834224 -1.9815919 -1.9813842 -1.9779567 -1.9779012 -1.9776852 -1.9774959 -1.9771838 -1.9770487 -1.9768493 -1.9766451 -1.9748261 -1.9744800 -1.9733030 -1.9729002 -0.4157271 -0.2961270 -0.1435591 -0.1329878 0.1661347 0.2679793 0.2682407 0.3700098 0.3979599 0.5036896 0.5135378 0.5259905 0.5457922 0.5464460 0.5839298 0.6079052 0.6080070 0.6113494 0.7535802 0.8225876 0.8303572 0.9127948 0.9403889 0.9492681 1.0993530 1.1175659 1.2540807 1.2614010 1.3071042 1.3627451 1.4054625 1.4755063 1.5006273 1.5185800 1.5785382 1.5954593 1.6211090 1.6947969 1.7141168 1.7192587 1.7668634 1.7953341 1.8188835 1.8201362 1.8693353 1.9718192 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24324 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252537 -3.2446567 -3.2446482 -3.2397223 -3.2397084 -3.2142401 -3.2142250 -1.9877107 -1.9874713 -1.9839123 -1.9835776 -1.9834303 -1.9834223 -1.9815923 -1.9813839 -1.9779571 -1.9779009 -1.9776856 -1.9774954 -1.9771838 -1.9770482 -1.9768501 -1.9766454 -1.9748270 -1.9744795 -1.9733031 -1.9728994 -0.4158722 -0.2957977 -0.1437028 -0.1330236 0.1661341 0.2676479 0.2687001 0.3697043 0.3980226 0.5034180 0.5134838 0.5261073 0.5457848 0.5464421 0.5838532 0.6079181 0.6080207 0.6113803 0.7534801 0.8230167 0.8301601 0.9133170 0.9407179 0.9494841 1.0993294 1.1175941 1.2533988 1.2612804 1.3068866 1.3632094 1.4054410 1.4753477 1.5006906 1.5187681 1.5784001 1.5953168 1.6208896 1.6943237 1.7137780 1.7197348 1.7663034 1.7951917 1.8185385 1.8204266 1.8688451 1.9715044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24212 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252537 -3.2446567 -3.2446482 -3.2397223 -3.2397084 -3.2142401 -3.2142250 -1.9877109 -1.9874710 -1.9839129 -1.9835769 -1.9834302 -1.9834223 -1.9815926 -1.9813836 -1.9779574 -1.9779006 -1.9776861 -1.9774949 -1.9771837 -1.9770476 -1.9768509 -1.9766457 -1.9748279 -1.9744789 -1.9733032 -1.9728987 -0.4160167 -0.2954685 -0.1438471 -0.1330593 0.1661340 0.2673181 0.2691603 0.3693992 0.3980847 0.5031425 0.5134300 0.5262235 0.5457773 0.5464382 0.5837779 0.6079310 0.6080344 0.6114113 0.7533807 0.8234498 0.8299637 0.9138389 0.9410453 0.9496993 1.0993059 1.1176221 1.2527091 1.2611603 1.3066714 1.3636753 1.4054250 1.4751901 1.5007531 1.5189561 1.5782592 1.5951744 1.6206736 1.6938488 1.7134417 1.7202117 1.7657428 1.7950423 1.8181997 1.8207174 1.8683564 1.9711902 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 101.622496843338 Maximum CPU time: 96.8000000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24099 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252537 -3.2446567 -3.2446482 -3.2397223 -3.2397084 -3.2142401 -3.2142250 -1.9877112 -1.9874707 -1.9839135 -1.9835763 -1.9834300 -1.9834222 -1.9815930 -1.9813833 -1.9779577 -1.9779003 -1.9776865 -1.9774944 -1.9771836 -1.9770470 -1.9768517 -1.9766460 -1.9748288 -1.9744783 -1.9733033 -1.9728980 -0.4161606 -0.2951394 -0.1439920 -0.1330949 0.1661342 0.2669898 0.2696212 0.3690946 0.3981462 0.5028632 0.5133764 0.5263389 0.5457699 0.5464343 0.5837040 0.6079440 0.6080482 0.6114423 0.7532821 0.8238869 0.8297680 0.9143602 0.9413711 0.9499137 1.0992826 1.1176500 1.2520116 1.2610407 1.3064588 1.3641426 1.4054144 1.4750334 1.5008147 1.5191441 1.5781157 1.5950320 1.6204612 1.6933723 1.7131078 1.7206896 1.7651818 1.7948858 1.8178671 1.8210084 1.8678693 1.9708765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7930.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23986 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252537 -3.2446567 -3.2446482 -3.2397223 -3.2397083 -3.2142401 -3.2142250 -1.9877115 -1.9874704 -1.9839141 -1.9835757 -1.9834298 -1.9834222 -1.9815934 -1.9813830 -1.9779580 -1.9779001 -1.9776870 -1.9774939 -1.9771836 -1.9770464 -1.9768524 -1.9766463 -1.9748296 -1.9744778 -1.9733034 -1.9728973 -0.4163038 -0.2948105 -0.1441373 -0.1331305 0.1661349 0.2666631 0.2700828 0.3687904 0.3982069 0.5025802 0.5133229 0.5264536 0.5457624 0.5464304 0.5836314 0.6079569 0.6080620 0.6114732 0.7531843 0.8243279 0.8295730 0.9148811 0.9416953 0.9501274 1.0992595 1.1176778 1.2513066 1.2609216 1.3062486 1.3646114 1.4054091 1.4748778 1.5008753 1.5193319 1.5779696 1.5948897 1.6202521 1.6928944 1.7127764 1.7211683 1.7646203 1.7947221 1.8175407 1.8212997 1.8673838 1.9705634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23874 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252537 -3.2446567 -3.2446481 -3.2397224 -3.2397083 -3.2142402 -3.2142249 -1.9877118 -1.9874701 -1.9839146 -1.9835751 -1.9834297 -1.9834222 -1.9815938 -1.9813827 -1.9779584 -1.9778998 -1.9776874 -1.9774934 -1.9771835 -1.9770458 -1.9768532 -1.9766466 -1.9748305 -1.9744772 -1.9733035 -1.9728966 -0.4164464 -0.2944818 -0.1442833 -0.1331660 0.1661359 0.2663379 0.2705452 0.3684866 0.3982670 0.5022936 0.5132696 0.5265675 0.5457550 0.5464265 0.5835601 0.6079699 0.6080759 0.6115042 0.7530872 0.8247728 0.8293787 0.9154015 0.9420180 0.9503403 1.0992366 1.1177054 1.2505940 1.2608030 1.3060409 1.3650816 1.4054091 1.4747231 1.5009349 1.5195196 1.5778209 1.5947475 1.6200464 1.6924151 1.7124474 1.7216480 1.7640583 1.7945514 1.8172206 1.8215913 1.8668997 1.9702508 1.9999490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23761 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252537 -3.2446567 -3.2446481 -3.2397224 -3.2397083 -3.2142402 -3.2142249 -1.9877121 -1.9874699 -1.9839152 -1.9835745 -1.9834295 -1.9834221 -1.9815941 -1.9813824 -1.9779587 -1.9778995 -1.9776879 -1.9774929 -1.9771834 -1.9770452 -1.9768540 -1.9766469 -1.9748314 -1.9744767 -1.9733037 -1.9728958 -0.4165883 -0.2941532 -0.1444297 -0.1332015 0.1661374 0.2660143 0.2710083 0.3681833 0.3983265 0.5020033 0.5132165 0.5266806 0.5457476 0.5464226 0.5834902 0.6079828 0.6080898 0.6115352 0.7529908 0.8252216 0.8291851 0.9159214 0.9423390 0.9505525 1.0992139 1.1177329 1.2498740 1.2606849 1.3058356 1.3655532 1.4054141 1.4745694 1.5009936 1.5197071 1.5776700 1.5946054 1.6198440 1.6919345 1.7121208 1.7221286 1.7634957 1.7943735 1.8169066 1.8218830 1.8664173 1.9699387 1.9993128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.23649 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446567 -3.2446481 -3.2397224 -3.2397083 -3.2142402 -3.2142249 -1.9877124 -1.9874696 -1.9839158 -1.9835739 -1.9834293 -1.9834221 -1.9815945 -1.9813821 -1.9779590 -1.9778992 -1.9776883 -1.9774924 -1.9771834 -1.9770446 -1.9768547 -1.9766472 -1.9748323 -1.9744761 -1.9733038 -1.9728951 -0.4167296 -0.2938248 -0.1445767 -0.1332369 0.1661392 0.2656923 0.2714721 0.3678804 0.3983853 0.5017095 0.5131636 0.5267929 0.5457402 0.5464187 0.5834216 0.6079957 0.6081037 0.6115661 0.7528952 0.8256743 0.8289923 0.9164408 0.9426585 0.9507639 1.0991914 1.1177603 1.2491468 1.2605673 1.3056328 1.3660262 1.4054241 1.4744168 1.5010511 1.5198945 1.5775167 1.5944633 1.6196447 1.6914527 1.7117967 1.7226100 1.7629327 1.7941886 1.8165989 1.8221749 1.8659364 1.9696271 1.9986691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23536 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446567 -3.2446481 -3.2397224 -3.2397083 -3.2142403 -3.2142248 -1.9877127 -1.9874693 -1.9839164 -1.9835733 -1.9834292 -1.9834221 -1.9815949 -1.9813818 -1.9779593 -1.9778990 -1.9776887 -1.9774919 -1.9771833 -1.9770440 -1.9768555 -1.9766475 -1.9748331 -1.9744756 -1.9733039 -1.9728944 -0.4168702 -0.2934966 -0.1447243 -0.1332722 0.1661413 0.2653719 0.2719366 0.3675780 0.3984434 0.5014123 0.5131108 0.5269042 0.5457328 0.5464148 0.5833543 0.6080087 0.6081176 0.6115971 0.7528002 0.8261308 0.8288001 0.9169596 0.9429764 0.9509745 1.0991690 1.1177876 1.2484125 1.2604503 1.3054325 1.3665006 1.4054391 1.4742652 1.5011076 1.5200818 1.5773613 1.5943213 1.6194486 1.6909697 1.7114751 1.7230924 1.7623693 1.7939966 1.8162975 1.8224670 1.8654571 1.9693160 1.9980185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.23423 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446567 -3.2446481 -3.2397224 -3.2397082 -3.2142403 -3.2142248 -1.9877129 -1.9874690 -1.9839169 -1.9835727 -1.9834290 -1.9834220 -1.9815952 -1.9813815 -1.9779596 -1.9778987 -1.9776892 -1.9774914 -1.9771832 -1.9770435 -1.9768562 -1.9766478 -1.9748340 -1.9744751 -1.9733040 -1.9728937 -0.4170102 -0.2931685 -0.1448723 -0.1333075 0.1661439 0.2650530 0.2724019 0.3672761 0.3985008 0.5011115 0.5130583 0.5270147 0.5457254 0.5464109 0.5832884 0.6080216 0.6081316 0.6116280 0.7527061 0.8265910 0.8286087 0.9174779 0.9432926 0.9511844 1.0991469 1.1178147 1.2476711 1.2603337 1.3052345 1.3669764 1.4054589 1.4741146 1.5011629 1.5202688 1.5772037 1.5941794 1.6192556 1.6904858 1.7111558 1.7235756 1.7618053 1.7937976 1.8160023 1.8227590 1.8649794 1.9690054 1.9973616 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23311 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446567 -3.2446481 -3.2397224 -3.2397082 -3.2142403 -3.2142248 -1.9877132 -1.9874687 -1.9839175 -1.9835721 -1.9834288 -1.9834220 -1.9815956 -1.9813812 -1.9779599 -1.9778984 -1.9776896 -1.9774909 -1.9771831 -1.9770429 -1.9768570 -1.9766481 -1.9748349 -1.9744745 -1.9733041 -1.9728930 -0.4171496 -0.2928406 -0.1450209 -0.1333426 0.1661468 0.2647358 0.2728678 0.3669747 0.3985576 0.5008074 0.5130059 0.5271242 0.5457180 0.5464070 0.5832237 0.6080345 0.6081457 0.6116589 0.7526126 0.8270551 0.8284180 0.9179957 0.9436073 0.9513935 1.0991250 1.1178417 1.2469229 1.2602176 1.3050389 1.3674535 1.4054834 1.4739650 1.5012170 1.5204556 1.5770443 1.5940375 1.6190656 1.6900008 1.7108390 1.7240597 1.7612409 1.7935915 1.8157135 1.8230512 1.8645032 1.9686952 1.9966988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3965.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.23198 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446568 -3.2446481 -3.2397225 -3.2397082 -3.2142403 -3.2142248 -1.9877135 -1.9874685 -1.9839181 -1.9835715 -1.9834286 -1.9834219 -1.9815959 -1.9813809 -1.9779603 -1.9778981 -1.9776900 -1.9774904 -1.9771830 -1.9770423 -1.9768577 -1.9766485 -1.9748357 -1.9744740 -1.9733042 -1.9728923 -0.4172883 -0.2925130 -0.1451700 -0.1333778 0.1661500 0.2644202 0.2733345 0.3666737 0.3986138 0.5005000 0.5129537 0.5272328 0.5457106 0.5464031 0.5831604 0.6080474 0.6081597 0.6116899 0.7525199 0.8275229 0.8282280 0.9185128 0.9439204 0.9516018 1.0991032 1.1178686 1.2461679 1.2601021 1.3048457 1.3679320 1.4055126 1.4738165 1.5012699 1.5206422 1.5768830 1.5938957 1.6188786 1.6895150 1.7105247 1.7245448 1.7606761 1.7933784 1.8154309 1.8233433 1.8640287 1.9683856 1.9960307 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3965.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.23086 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446568 -3.2446481 -3.2397225 -3.2397082 -3.2142404 -3.2142247 -1.9877138 -1.9874682 -1.9839186 -1.9835709 -1.9834285 -1.9834219 -1.9815963 -1.9813807 -1.9779606 -1.9778979 -1.9776905 -1.9774900 -1.9771829 -1.9770417 -1.9768585 -1.9766488 -1.9748366 -1.9744734 -1.9733042 -1.9728916 -0.4174263 -0.2921855 -0.1453197 -0.1334128 0.1661536 0.2641063 0.2738018 0.3663732 0.3986693 0.5001893 0.5129017 0.5273405 0.5457032 0.5463993 0.5830984 0.6080603 0.6081738 0.6117208 0.7524278 0.8279944 0.8280388 0.9190294 0.9442319 0.9518093 1.0990817 1.1178954 1.2454063 1.2599871 1.3046548 1.3684118 1.4055463 1.4736691 1.5013216 1.5208285 1.5767199 1.5937540 1.6186944 1.6890284 1.7102127 1.7250307 1.7601108 1.7931584 1.8151545 1.8236354 1.8635557 1.9680764 1.9953576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22973 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446568 -3.2446481 -3.2397225 -3.2397082 -3.2142404 -3.2142247 -1.9877141 -1.9874679 -1.9839192 -1.9835703 -1.9834283 -1.9834219 -1.9815967 -1.9813804 -1.9779609 -1.9778976 -1.9776909 -1.9774895 -1.9771829 -1.9770412 -1.9768592 -1.9766491 -1.9748374 -1.9744729 -1.9733043 -1.9728909 -0.4175637 -0.2918582 -0.1454698 -0.1334478 0.1661575 0.2637940 0.2742699 0.3660733 0.3987241 0.4998753 0.5128498 0.5274471 0.5456958 0.5463954 0.5830377 0.6080732 0.6081879 0.6117517 0.7523365 0.8278503 0.8284696 0.9195454 0.9445418 0.9520160 1.0990604 1.1179220 1.2446382 1.2598726 1.3044662 1.3688930 1.4055844 1.4735227 1.5013719 1.5210146 1.5765553 1.5936123 1.6185130 1.6885411 1.7099032 1.7255175 1.7595451 1.7929314 1.8148845 1.8239274 1.8630844 1.9677676 1.9946800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22860 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252536 -3.2446568 -3.2446481 -3.2397225 -3.2397081 -3.2142404 -3.2142247 -1.9877143 -1.9874676 -1.9839198 -1.9835697 -1.9834281 -1.9834218 -1.9815970 -1.9813801 -1.9779612 -1.9778973 -1.9776913 -1.9774890 -1.9771828 -1.9770406 -1.9768599 -1.9766494 -1.9748383 -1.9744724 -1.9733044 -1.9728902 -0.4177005 -0.2915311 -0.1456205 -0.1334827 0.1661617 0.2634833 0.2747386 0.3657738 0.3987783 0.4995582 0.5127982 0.5275527 0.5456885 0.5463916 0.5829782 0.6080861 0.6082021 0.6117825 0.7522459 0.8276625 0.8289485 0.9200607 0.9448500 0.9522219 1.0990392 1.1179485 1.2438638 1.2597586 1.3042799 1.3693754 1.4056269 1.4733774 1.5014210 1.5212003 1.5763891 1.5934707 1.6183343 1.6880531 1.7095961 1.7260051 1.7589790 1.7926975 1.8146208 1.8242193 1.8626146 1.9674592 1.9939981 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22748 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252535 -3.2446566 -3.2446480 -3.2397225 -3.2397070 -3.2142401 -3.2142238 -1.9877074 -1.9874509 -1.9839105 -1.9835625 -1.9834215 -1.9834167 -1.9815891 -1.9813688 -1.9779566 -1.9778783 -1.9776904 -1.9774840 -1.9771826 -1.9770396 -1.9768554 -1.9765853 -1.9748390 -1.9744709 -1.9732744 -1.9728854 -0.4178366 -0.2912043 -0.1457716 -0.1335173 0.1661663 0.2631750 0.2752081 0.3654762 0.3988321 0.4992381 0.5127468 0.5276576 0.5456838 0.5463885 0.5829222 0.6081001 0.6082162 0.6118138 0.7521693 0.8274757 0.8294320 0.9205758 0.9451567 0.9524272 1.0990184 1.1179764 1.2430834 1.2596451 1.3040959 1.3698593 1.4056739 1.4732336 1.5014686 1.5213862 1.5762218 1.5933294 1.6181588 1.6875649 1.7092915 1.7264938 1.7584138 1.7924568 1.8143640 1.8245114 1.8621473 1.9671514 1.9933123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22635 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252535 -3.2446566 -3.2446480 -3.2397225 -3.2397070 -3.2142401 -3.2142238 -1.9877077 -1.9874506 -1.9839111 -1.9835619 -1.9834213 -1.9834167 -1.9815894 -1.9813685 -1.9779570 -1.9778781 -1.9776908 -1.9774835 -1.9771825 -1.9770391 -1.9768562 -1.9765857 -1.9748399 -1.9744703 -1.9732747 -1.9728847 -0.4179720 -0.2908776 -0.1459233 -0.1335521 0.1661712 0.2628676 0.2756782 0.3651777 0.3988850 0.4989147 0.5126955 0.5277612 0.5456764 0.5463847 0.5828653 0.6081129 0.6082304 0.6118447 0.7520801 0.8272894 0.8299181 0.9210898 0.9454618 0.9526315 1.0989976 1.1180026 1.2422966 1.2595322 1.3039140 1.3703442 1.4057249 1.4730905 1.5015148 1.5215713 1.5760530 1.5931880 1.6179854 1.6870758 1.7089893 1.7269832 1.7578469 1.7922092 1.8141128 1.8248030 1.8616807 1.9668438 1.9926229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22523 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252535 -3.2446567 -3.2446480 -3.2397226 -3.2397070 -3.2142401 -3.2142238 -1.9877079 -1.9874503 -1.9839117 -1.9835614 -1.9834212 -1.9834166 -1.9815897 -1.9813682 -1.9779573 -1.9778778 -1.9776913 -1.9774831 -1.9771824 -1.9770385 -1.9768569 -1.9765860 -1.9748407 -1.9744698 -1.9732749 -1.9728840 -0.4181069 -0.2905512 -0.1460754 -0.1335867 0.1661763 0.2625620 0.2761490 0.3648798 0.3989373 0.4985882 0.5126445 0.5278638 0.5456691 0.5463808 0.5828097 0.6081258 0.6082447 0.6118755 0.7519915 0.8271038 0.8304078 0.9216032 0.9457653 0.9528351 1.0989770 1.1180287 1.2415039 1.2594197 1.3037343 1.3708304 1.4057800 1.4729485 1.5015596 1.5217561 1.5758829 1.5930466 1.6178146 1.6865863 1.7086895 1.7274735 1.7572796 1.7919549 1.8138680 1.8250944 1.8612158 1.9665366 1.9919302 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22410 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252535 -3.2446567 -3.2446480 -3.2397226 -3.2397070 -3.2142401 -3.2142238 -1.9877082 -1.9874500 -1.9839123 -1.9835608 -1.9834210 -1.9834166 -1.9815901 -1.9813680 -1.9779576 -1.9778776 -1.9776917 -1.9774826 -1.9771823 -1.9770379 -1.9768576 -1.9765864 -1.9748415 -1.9744692 -1.9732751 -1.9728834 -0.4182410 -0.2902251 -0.1462281 -0.1336213 0.1661817 0.2622579 0.2766205 0.3645824 0.3989889 0.4982587 0.5125936 0.5279653 0.5456617 0.5463770 0.5827554 0.6081386 0.6082589 0.6119063 0.7519037 0.8269190 0.8309011 0.9221160 0.9460671 0.9530378 1.0989566 1.1180547 1.2407054 1.2593078 1.3035568 1.3713179 1.4058391 1.4728076 1.5016028 1.5219405 1.5757117 1.5929053 1.6176462 1.6860964 1.7083921 1.7279647 1.7567120 1.7916937 1.8136295 1.8253855 1.8607526 1.9662296 1.9912344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22297 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252535 -3.2446567 -3.2446479 -3.2397226 -3.2397070 -3.2142402 -3.2142237 -1.9877084 -1.9874497 -1.9839129 -1.9835602 -1.9834209 -1.9834166 -1.9815904 -1.9813677 -1.9779579 -1.9778773 -1.9776921 -1.9774821 -1.9771822 -1.9770374 -1.9768584 -1.9765867 -1.9748424 -1.9744687 -1.9732753 -1.9728827 -0.4183745 -0.2898991 -0.1463812 -0.1336558 0.1661874 0.2619556 0.2770927 0.3642855 0.3990398 0.4979262 0.5125429 0.5280657 0.5456544 0.5463732 0.5827024 0.6081514 0.6082732 0.6119370 0.7518166 0.8267349 0.8313979 0.9226280 0.9463674 0.9532397 1.0989364 1.1180805 1.2399012 1.2591964 1.3033813 1.3718065 1.4059022 1.4726678 1.5016446 1.5221245 1.5755397 1.5927642 1.6174802 1.6856063 1.7080971 1.7284568 1.7561440 1.7914259 1.8133972 1.8256764 1.8602910 1.9659230 1.9905357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22185 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252535 -3.2446567 -3.2446479 -3.2397226 -3.2397069 -3.2142402 -3.2142237 -1.9877087 -1.9874494 -1.9839135 -1.9835597 -1.9834208 -1.9834165 -1.9815908 -1.9813674 -1.9779582 -1.9778771 -1.9776925 -1.9774816 -1.9771821 -1.9770368 -1.9768591 -1.9765871 -1.9748432 -1.9744682 -1.9732756 -1.9728820 -0.4185074 -0.2895734 -0.1465349 -0.1336902 0.1661934 0.2616550 0.2775655 0.3639891 0.3990901 0.4975908 0.5124924 0.5281651 0.5456471 0.5463694 0.5826506 0.6081642 0.6082875 0.6119678 0.7517301 0.8265515 0.8318981 0.9231393 0.9466660 0.9534408 1.0989165 1.1181063 1.2390915 1.2590855 1.3032080 1.3722963 1.4059692 1.4725292 1.5016847 1.5223081 1.5753667 1.5926231 1.6173166 1.6851159 1.7078046 1.7289497 1.7555756 1.7911515 1.8131713 1.8259670 1.8598310 1.9656166 1.9898343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3895.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22072 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252535 -3.2446567 -3.2446479 -3.2397226 -3.2397069 -3.2142402 -3.2142237 -1.9877089 -1.9874491 -1.9839141 -1.9835591 -1.9834206 -1.9834165 -1.9815911 -1.9813672 -1.9779585 -1.9778768 -1.9776929 -1.9774812 -1.9771820 -1.9770363 -1.9768598 -1.9765874 -1.9748440 -1.9744676 -1.9732758 -1.9728813 -0.4186396 -0.2892480 -0.1466890 -0.1337246 0.1661997 0.2613561 0.2780390 0.3636934 0.3991398 0.4972524 0.5124421 0.5282634 0.5456398 0.5463656 0.5826001 0.6081770 0.6083018 0.6119985 0.7516443 0.8263689 0.8324019 0.9236499 0.9469630 0.9536411 1.0988966 1.1181319 1.2382763 1.2589752 1.3030366 1.3727873 1.4060399 1.4723917 1.5017233 1.5224912 1.5751930 1.5924820 1.6171552 1.6846254 1.7075145 1.7294435 1.7550070 1.7908705 1.8129516 1.8262572 1.8593726 1.9653105 1.9891305 1.9997511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.21959 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252535 -3.2446567 -3.2446479 -3.2397226 -3.2397069 -3.2142403 -3.2142237 -1.9877092 -1.9874489 -1.9839146 -1.9835586 -1.9834205 -1.9834165 -1.9815914 -1.9813669 -1.9779588 -1.9778766 -1.9776934 -1.9774807 -1.9771819 -1.9770357 -1.9768605 -1.9765878 -1.9748449 -1.9744671 -1.9732760 -1.9728806 -0.4187712 -0.2889229 -0.1468435 -0.1337588 0.1662062 0.2610589 0.2785131 0.3633981 0.3991888 0.4969112 0.5123921 0.5283606 0.5456325 0.5463618 0.5825507 0.6081898 0.6083161 0.6120292 0.7515592 0.8261871 0.8329091 0.9241598 0.9472585 0.9538405 1.0988770 1.1181573 1.2374558 1.2588654 1.3028672 1.3732794 1.4061144 1.4722554 1.5017602 1.5226739 1.5750187 1.5923411 1.6169961 1.6841348 1.7072267 1.7299381 1.7544380 1.7905829 1.8127382 1.8265471 1.8589160 1.9650046 1.9884244 1.9990713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21847 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252534 -3.2446567 -3.2446479 -3.2397227 -3.2397069 -3.2142403 -3.2142236 -1.9877094 -1.9874486 -1.9839152 -1.9835580 -1.9834203 -1.9834165 -1.9815918 -1.9813667 -1.9779591 -1.9778763 -1.9776938 -1.9774802 -1.9771818 -1.9770352 -1.9768612 -1.9765882 -1.9748457 -1.9744666 -1.9732762 -1.9728800 -0.4189021 -0.2885980 -0.1469986 -0.1337930 0.1662129 0.2607634 0.2789879 0.3631034 0.3992372 0.4965671 0.5123422 0.5284568 0.5456252 0.5463580 0.5825026 0.6082026 0.6083305 0.6120599 0.7514748 0.8260060 0.8334197 0.9246688 0.9475523 0.9540392 1.0988576 1.1181827 1.2366302 1.2587561 1.3026998 1.3737727 1.4061925 1.4721202 1.5017954 1.5228561 1.5748439 1.5922003 1.6168390 1.6836441 1.7069414 1.7304336 1.7538688 1.7902888 1.8125311 1.8268366 1.8584609 1.9646989 1.9877161 1.9983925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21734 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252534 -3.2446567 -3.2446479 -3.2397227 -3.2397069 -3.2142403 -3.2142236 -1.9877097 -1.9874483 -1.9839158 -1.9835575 -1.9834202 -1.9834164 -1.9815921 -1.9813664 -1.9779594 -1.9778761 -1.9776942 -1.9774798 -1.9771817 -1.9770346 -1.9768619 -1.9765885 -1.9748465 -1.9744660 -1.9732764 -1.9728793 -0.4190323 -0.2882733 -0.1471541 -0.1338270 0.1662199 0.2604696 0.2794634 0.3628093 0.3992849 0.4962203 0.5122925 0.5285518 0.5456180 0.5463542 0.5824558 0.6082153 0.6083448 0.6120905 0.7513910 0.8258256 0.8339336 0.9251772 0.9478444 0.9542370 1.0988384 1.1182079 1.2357995 1.2586473 1.3025342 1.3742671 1.4062741 1.4719862 1.5018288 1.5230378 1.5746687 1.5920595 1.6166841 1.6831535 1.7066585 1.7309300 1.7532993 1.7899883 1.8123302 1.8271257 1.8580076 1.9643933 1.9870059 1.9977149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.21622 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252534 -3.2446567 -3.2446479 -3.2397227 -3.2397068 -3.2142403 -3.2142236 -1.9877099 -1.9874480 -1.9839164 -1.9835570 -1.9834200 -1.9834164 -1.9815924 -1.9813661 -1.9779597 -1.9778759 -1.9776946 -1.9774793 -1.9771816 -1.9770341 -1.9768626 -1.9765889 -1.9748473 -1.9744655 -1.9732766 -1.9728786 -0.4191620 -0.2879490 -0.1473101 -0.1338610 0.1662272 0.2601776 0.2799395 0.3625158 0.3993320 0.4958707 0.5122430 0.5286458 0.5456107 0.5463504 0.5824101 0.6082281 0.6083592 0.6121211 0.7513079 0.8256460 0.8344509 0.9256847 0.9481350 0.9544340 1.0988194 1.1182330 1.2349639 1.2585391 1.3023706 1.3747626 1.4063592 1.4718534 1.5018605 1.5232190 1.5744932 1.5919189 1.6165312 1.6826630 1.7063779 1.7314273 1.7527295 1.7896815 1.8121356 1.8274144 1.8575559 1.9640878 1.9862939 1.9970383 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21509 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252534 -3.2446567 -3.2446479 -3.2397227 -3.2397068 -3.2142404 -3.2142236 -1.9877102 -1.9874477 -1.9839169 -1.9835564 -1.9834199 -1.9834164 -1.9815927 -1.9813659 -1.9779601 -1.9778756 -1.9776950 -1.9774788 -1.9771815 -1.9770335 -1.9768633 -1.9765892 -1.9748481 -1.9744650 -1.9732768 -1.9728780 -0.4192909 -0.2876249 -0.1474665 -0.1338949 0.1662346 0.2598873 0.2804163 0.3622229 0.3993785 0.4955184 0.5121937 0.5287387 0.5456035 0.5463466 0.5823656 0.6082408 0.6083736 0.6121516 0.7512255 0.8254672 0.8349716 0.9261914 0.9484240 0.9546301 1.0988005 1.1182579 1.2341235 1.2584314 1.3022087 1.3752591 1.4064478 1.4717218 1.5018904 1.5233996 1.5743175 1.5917783 1.6163802 1.6821726 1.7060998 1.7319253 1.7521596 1.7893683 1.8119472 1.8277026 1.8571059 1.9637824 1.9855802 1.9963630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.21396 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252534 -3.2446567 -3.2446479 -3.2397227 -3.2397068 -3.2142404 -3.2142235 -1.9877104 -1.9874474 -1.9839175 -1.9835559 -1.9834197 -1.9834163 -1.9815931 -1.9813656 -1.9779604 -1.9778754 -1.9776954 -1.9774784 -1.9771814 -1.9770330 -1.9768640 -1.9765896 -1.9748489 -1.9744644 -1.9732770 -1.9728773 -0.4194192 -0.2873012 -0.1476234 -0.1339287 0.1662423 0.2595987 0.2808937 0.3619305 0.3994243 0.4951634 0.5121446 0.5288305 0.5455963 0.5463429 0.5823223 0.6082535 0.6083880 0.6121822 0.7511437 0.8252891 0.8354955 0.9266973 0.9487113 0.9548255 1.0987819 1.1182827 1.2332784 1.2583242 1.3020487 1.3757567 1.4065397 1.4715915 1.5019185 1.5235796 1.5741417 1.5916379 1.6162312 1.6816825 1.7058241 1.7324243 1.7515894 1.7890489 1.8117650 1.8279903 1.8566575 1.9634770 1.9848649 1.9956891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21284 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252534 -3.2446567 -3.2446479 -3.2397227 -3.2397068 -3.2142404 -3.2142235 -1.9877107 -1.9874471 -1.9839181 -1.9835553 -1.9834196 -1.9834163 -1.9815934 -1.9813654 -1.9779607 -1.9778751 -1.9776958 -1.9774779 -1.9771812 -1.9770324 -1.9768647 -1.9765900 -1.9748497 -1.9744639 -1.9732772 -1.9728766 -0.4195469 -0.2869777 -0.1477808 -0.1339624 0.1662502 0.2593120 0.2813717 0.3616388 0.3994695 0.4948058 0.5120958 0.5289213 0.5455891 0.5463391 0.5822801 0.6082662 0.6084025 0.6122127 0.7510626 0.8251118 0.8360226 0.9272024 0.9489970 0.9550199 1.0987634 1.1183074 1.2324288 1.2582175 1.3018903 1.3762554 1.4066349 1.4714623 1.5019446 1.5237591 1.5739659 1.5914976 1.6160840 1.6811926 1.7055507 1.7329241 1.7510190 1.7887233 1.8115891 1.8282775 1.8562109 1.9631716 1.9841482 1.9950165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21171 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252534 -3.2446568 -3.2446479 -3.2397228 -3.2397068 -3.2142404 -3.2142235 -1.9877109 -1.9874469 -1.9839186 -1.9835548 -1.9834195 -1.9834163 -1.9815937 -1.9813651 -1.9779610 -1.9778749 -1.9776962 -1.9774775 -1.9771811 -1.9770319 -1.9768654 -1.9765903 -1.9748505 -1.9744634 -1.9732774 -1.9728760 -0.4196739 -0.2866545 -0.1479385 -0.1339960 0.1662583 0.2590269 0.2818503 0.3613476 0.3995140 0.4944455 0.5120471 0.5290109 0.5455819 0.5463354 0.5822391 0.6082788 0.6084169 0.6122431 0.7509821 0.8249353 0.8365530 0.9277066 0.9492811 0.9552136 1.0987451 1.1183320 1.2315747 1.2581114 1.3017337 1.3767550 1.4067332 1.4713344 1.5019689 1.5239379 1.5737902 1.5913573 1.6159386 1.6807031 1.7052797 1.7334247 1.7504485 1.7883916 1.8114193 1.8285641 1.8557660 1.9628661 1.9834301 1.9943453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21059 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252534 -3.2446568 -3.2446478 -3.2397228 -3.2397068 -3.2142405 -3.2142235 -1.9877112 -1.9874466 -1.9839192 -1.9835543 -1.9834193 -1.9834162 -1.9815940 -1.9813649 -1.9779612 -1.9778746 -1.9776966 -1.9774770 -1.9771810 -1.9770313 -1.9768660 -1.9765907 -1.9748513 -1.9744629 -1.9732776 -1.9728753 -0.4198002 -0.2863317 -0.1480967 -0.1340295 0.1662666 0.2587437 0.2823296 0.3610571 0.3995579 0.4940827 0.5119987 0.5290995 0.5455747 0.5463317 0.5821993 0.6082915 0.6084313 0.6122735 0.7509023 0.8247595 0.8370866 0.9282100 0.9495636 0.9554064 1.0987270 1.1183564 1.2307164 1.2580058 1.3015788 1.3772556 1.4068348 1.4712077 1.5019912 1.5241160 1.5736148 1.5912172 1.6157950 1.6802140 1.7050111 1.7339262 1.7498778 1.7880538 1.8112558 1.8288502 1.8553227 1.9625605 1.9827108 1.9936757 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20946 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252534 -3.2446568 -3.2446478 -3.2397228 -3.2397067 -3.2142405 -3.2142234 -1.9877114 -1.9874463 -1.9839197 -1.9835537 -1.9834192 -1.9834162 -1.9815943 -1.9813646 -1.9779615 -1.9778744 -1.9776970 -1.9774765 -1.9771809 -1.9770308 -1.9768667 -1.9765911 -1.9748521 -1.9744623 -1.9732778 -1.9728747 -0.4199259 -0.2860092 -0.1482554 -0.1340629 0.1662751 0.2584622 0.2828095 0.3607672 0.3996011 0.4937173 0.5119504 0.5291869 0.5455675 0.5463280 0.5821606 0.6083041 0.6084458 0.6123039 0.7508232 0.8245845 0.8376234 0.9287125 0.9498444 0.9555983 1.0987091 1.1183808 1.2298539 1.2579008 1.3014254 1.3777572 1.4069394 1.4710823 1.5020115 1.5242935 1.5734397 1.5910772 1.6156530 1.6797254 1.7047449 1.7344285 1.7493070 1.7877100 1.8110984 1.8291357 1.8548812 1.9622547 1.9819903 1.9930078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20833 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446478 -3.2397228 -3.2397067 -3.2142405 -3.2142234 -1.9877116 -1.9874460 -1.9839203 -1.9835532 -1.9834190 -1.9834162 -1.9815946 -1.9813643 -1.9779618 -1.9778742 -1.9776974 -1.9774761 -1.9771808 -1.9770303 -1.9768674 -1.9765914 -1.9748529 -1.9744618 -1.9732780 -1.9728740 -0.4200509 -0.2856870 -0.1484144 -0.1340962 0.1662837 0.2581825 0.2832901 0.3604779 0.3996438 0.4933495 0.5119024 0.5292733 0.5455604 0.5463242 0.5821230 0.6083167 0.6084603 0.6123342 0.7507446 0.8244103 0.8381633 0.9292140 0.9501237 0.9557894 1.0986914 1.1184049 1.2289873 1.2577963 1.3012737 1.3782597 1.4070470 1.4709582 1.5020298 1.5244702 1.5732650 1.5909373 1.6155127 1.6792373 1.7044810 1.7349317 1.7487361 1.7873604 1.8109471 1.8294205 1.8544413 1.9619487 1.9812688 1.9923415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20721 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446478 -3.2397228 -3.2397067 -3.2142405 -3.2142234 -1.9877119 -1.9874457 -1.9839208 -1.9835527 -1.9834189 -1.9834161 -1.9815949 -1.9813641 -1.9779621 -1.9778739 -1.9776978 -1.9774756 -1.9771806 -1.9770297 -1.9768680 -1.9765918 -1.9748537 -1.9744613 -1.9732782 -1.9728733 -0.4201753 -0.2853651 -0.1485739 -0.1341294 0.1662926 0.2579046 0.2837712 0.3601892 0.3996857 0.4929791 0.5118546 0.5293587 0.5455532 0.5463205 0.5820866 0.6083293 0.6084748 0.6123645 0.7506667 0.8242368 0.8387063 0.9297147 0.9504013 0.9559797 1.0986739 1.1184290 1.2281168 1.2576923 1.3011235 1.3787632 1.4071575 1.4708353 1.5020460 1.5246462 1.5730908 1.5907975 1.6153740 1.6787497 1.7042195 1.7354357 1.7481651 1.7870049 1.8108020 1.8297048 1.8540032 1.9616424 1.9805463 1.9916770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20608 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446478 -3.2397228 -3.2397067 -3.2142406 -3.2142234 -1.9877121 -1.9874454 -1.9839214 -1.9835522 -1.9834187 -1.9834161 -1.9815952 -1.9813638 -1.9779624 -1.9778737 -1.9776982 -1.9774752 -1.9771805 -1.9770292 -1.9768687 -1.9765922 -1.9748544 -1.9744608 -1.9732784 -1.9728727 -0.4202990 -0.2850436 -0.1487338 -0.1341625 0.1663016 0.2576284 0.2842529 0.3599012 0.3997271 0.4926064 0.5118069 0.5294429 0.5455461 0.5463168 0.5820512 0.6083418 0.6084892 0.6123947 0.7505895 0.8240642 0.8392524 0.9302144 0.9506773 0.9561691 1.0986566 1.1184529 1.2272425 1.2575888 1.3009748 1.3792675 1.4072710 1.4707138 1.5020601 1.5248215 1.5729172 1.5906579 1.6152368 1.6782628 1.7039603 1.7359406 1.7475941 1.7866436 1.8106631 1.8299884 1.8535669 1.9613357 1.9798229 1.9910144 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20495 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446478 -3.2397228 -3.2397067 -3.2142406 -3.2142233 -1.9877123 -1.9874452 -1.9839219 -1.9835516 -1.9834186 -1.9834161 -1.9815955 -1.9813636 -1.9779627 -1.9778735 -1.9776985 -1.9774747 -1.9771804 -1.9770287 -1.9768694 -1.9765926 -1.9748552 -1.9744603 -1.9732785 -1.9728720 -0.4204221 -0.2847225 -0.1488941 -0.1341955 0.1663107 0.2573541 0.2847353 0.3596139 0.3997678 0.4922312 0.5117595 0.5295261 0.5455390 0.5463132 0.5820169 0.6083543 0.6085037 0.6124249 0.7505129 0.8238923 0.8398015 0.9307132 0.9509517 0.9563576 1.0986394 1.1184767 1.2263644 1.2574859 1.3008276 1.3797728 1.4073872 1.4705935 1.5020721 1.5249960 1.5727443 1.5905184 1.6151012 1.6777766 1.7037035 1.7364462 1.7470230 1.7862766 1.8105302 1.8302713 1.8531322 1.9610286 1.9790986 1.9903538 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 878.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20383 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252533 -3.2446568 -3.2446478 -3.2397232 -3.2397068 -3.2142407 -3.2142233 -1.9877279 -1.9874663 -1.9839225 -1.9835511 -1.9834247 -1.9834232 -1.9815958 -1.9813633 -1.9779630 -1.9778732 -1.9776989 -1.9774743 -1.9771831 -1.9770381 -1.9769348 -1.9766011 -1.9748567 -1.9744645 -1.9732881 -1.9728809 -0.4205448 -0.2844019 -0.1490550 -0.1342284 0.1663200 0.2570814 0.2852181 0.3593266 0.3998073 0.4918532 0.5117084 0.5296027 0.5455319 0.5463095 0.5819827 0.6083668 0.6085179 0.6124551 0.7504361 0.8237212 0.8403535 0.9312110 0.9512238 0.9565453 1.0986225 1.1185004 1.2254826 1.2573824 1.3006818 1.3802788 1.4075062 1.4704745 1.5020805 1.5251669 1.5725718 1.5903790 1.6149622 1.6772881 1.7034490 1.7369527 1.7464497 1.7859032 1.8103996 1.8305511 1.8526993 1.9607159 1.9783736 1.9896894 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2794.951 Mflops Seclr4(Backtransform (CPU)) : 0.010 878.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20270 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252533 -3.2446568 -3.2446478 -3.2397232 -3.2397068 -3.2142407 -3.2142233 -1.9877281 -1.9874660 -1.9839230 -1.9835506 -1.9834245 -1.9834232 -1.9815961 -1.9813631 -1.9779633 -1.9778730 -1.9776993 -1.9774738 -1.9771830 -1.9770378 -1.9769352 -1.9766015 -1.9748575 -1.9744640 -1.9732883 -1.9728803 -0.4206665 -0.2840815 -0.1492161 -0.1342612 0.1663295 0.2568107 0.2857016 0.3590406 0.3998467 0.4914733 0.5116615 0.5296838 0.5455248 0.5463058 0.5819506 0.6083793 0.6085324 0.6124852 0.7503607 0.8235508 0.8409086 0.9317079 0.9514949 0.9567321 1.0986057 1.1185239 1.2245975 1.2572806 1.3005374 1.3807856 1.4076279 1.4703570 1.5020882 1.5253397 1.5724006 1.5902398 1.6148294 1.6768034 1.7031969 1.7374601 1.7458786 1.7855251 1.8102788 1.8308326 1.8522681 1.9604077 1.9776479 1.9890331 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20158 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446478 -3.2397231 -3.2397068 -3.2142407 -3.2142225 -1.9877213 -1.9874634 -1.9839235 -1.9835501 -1.9834231 -1.9834070 -1.9815964 -1.9813628 -1.9779636 -1.9778728 -1.9776997 -1.9774734 -1.9771828 -1.9770223 -1.9768810 -1.9766006 -1.9748573 -1.9744521 -1.9732863 -1.9728740 -0.4207876 -0.2837614 -0.1493775 -0.1342938 0.1663391 0.2565420 0.2861860 0.3587552 0.3998900 0.4910912 0.5116147 0.5297639 0.5455178 0.5463022 0.5819203 0.6083918 0.6085469 0.6125152 0.7502862 0.8233813 0.8414689 0.9322041 0.9517647 0.9569180 1.0985891 1.1185473 1.2237104 1.2571793 1.3003947 1.3812933 1.4077525 1.4702408 1.5020945 1.5255119 1.5722305 1.5901007 1.6146989 1.6763205 1.7029471 1.7379682 1.7453076 1.7851433 1.8101642 1.8311156 1.8518387 1.9601001 1.9769216 1.9883804 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20045 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446478 -3.2397231 -3.2397068 -3.2142407 -3.2142225 -1.9877215 -1.9874632 -1.9839241 -1.9835496 -1.9834231 -1.9834069 -1.9815967 -1.9813626 -1.9779639 -1.9778725 -1.9777000 -1.9774729 -1.9771827 -1.9770224 -1.9768812 -1.9766010 -1.9748580 -1.9744516 -1.9732864 -1.9728735 -0.4209081 -0.2834418 -0.1495394 -0.1343264 0.1663488 0.2562750 0.2866707 0.3584706 0.3999281 0.4907067 0.5115682 0.5298429 0.5455107 0.5462985 0.5818902 0.6084042 0.6085614 0.6125452 0.7502120 0.8232125 0.8420298 0.9326990 0.9520326 0.9571031 1.0985727 1.1185706 1.2228186 1.2570785 1.3002531 1.3818018 1.4078794 1.4701259 1.5020976 1.5256829 1.5720613 1.5899617 1.6145688 1.6758375 1.7026997 1.7384772 1.7447366 1.7847543 1.8100556 1.8313956 1.8514111 1.9597906 1.9761946 1.9877287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19932 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446477 -3.2397231 -3.2397067 -3.2142407 -3.2142225 -1.9877218 -1.9874629 -1.9839246 -1.9835491 -1.9834231 -1.9834068 -1.9815970 -1.9813623 -1.9779641 -1.9778723 -1.9777004 -1.9774725 -1.9771826 -1.9770225 -1.9768814 -1.9766014 -1.9748588 -1.9744512 -1.9732866 -1.9728729 -0.4210279 -0.2831225 -0.1497017 -0.1343589 0.1663586 0.2560097 0.2871560 0.3581866 0.3999656 0.4903201 0.5115219 0.5299208 0.5455037 0.5462949 0.5818611 0.6084166 0.6085759 0.6125751 0.7501385 0.8230446 0.8425936 0.9331928 0.9522989 0.9572873 1.0985565 1.1185937 1.2219236 1.2569783 1.3001127 1.3823109 1.4080090 1.4700125 1.5020985 1.5258530 1.5718933 1.5898229 1.6144400 1.6753556 1.7024545 1.7389870 1.7441656 1.7843599 1.8099529 1.8316748 1.8509852 1.9594802 1.9754672 1.9870794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19820 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252533 -3.2446569 -3.2446477 -3.2397231 -3.2397067 -3.2142408 -3.2142225 -1.9877220 -1.9874626 -1.9839251 -1.9835486 -1.9834231 -1.9834067 -1.9815973 -1.9813621 -1.9779644 -1.9778721 -1.9777008 -1.9774720 -1.9771824 -1.9770226 -1.9768815 -1.9766018 -1.9748596 -1.9744508 -1.9732868 -1.9728724 -0.4211470 -0.2828036 -0.1498643 -0.1343912 0.1663685 0.2557463 0.2876418 0.3579034 0.4000024 0.4899312 0.5114758 0.5299977 0.5454967 0.5462913 0.5818330 0.6084289 0.6085904 0.6126050 0.7500656 0.8228774 0.8431602 0.9336856 0.9525635 0.9574706 1.0985405 1.1186167 1.2210255 1.2568786 1.2999736 1.3828208 1.4081410 1.4699004 1.5020970 1.5260221 1.5717264 1.5896843 1.6143126 1.6748747 1.7022117 1.7394976 1.7435947 1.7839603 1.8098562 1.8319533 1.8505610 1.9591691 1.9747393 1.9864327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2444.437 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.19707 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397231 -3.2397067 -3.2142408 -3.2142224 -1.9877222 -1.9874624 -1.9839256 -1.9835481 -1.9834231 -1.9834066 -1.9815976 -1.9813619 -1.9779647 -1.9778718 -1.9777011 -1.9774716 -1.9771823 -1.9770228 -1.9768817 -1.9766022 -1.9748603 -1.9744503 -1.9732870 -1.9728718 -0.4212655 -0.2824851 -0.1500273 -0.1344235 0.1663786 0.2554848 0.2881283 0.3576208 0.4000386 0.4895402 0.5114299 0.5300737 0.5454897 0.5462877 0.5818059 0.6084413 0.6086049 0.6126348 0.7499933 0.8227110 0.8437297 0.9341773 0.9528265 0.9576530 1.0985246 1.1186396 1.2201244 1.2567795 1.2998357 1.3833314 1.4082754 1.4697898 1.5020932 1.5261902 1.5715609 1.5895458 1.6141863 1.6743948 1.7019712 1.7400090 1.7430240 1.7835556 1.8097655 1.8322310 1.8501387 1.9588569 1.9740109 1.9857887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.19595 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397067 -3.2142408 -3.2142224 -1.9877225 -1.9874621 -1.9839262 -1.9835476 -1.9834231 -1.9834065 -1.9815979 -1.9813616 -1.9779650 -1.9778716 -1.9777015 -1.9774711 -1.9771821 -1.9770229 -1.9768818 -1.9766026 -1.9748611 -1.9744499 -1.9732872 -1.9728713 -0.4213833 -0.2821671 -0.1501907 -0.1344556 0.1663887 0.2552250 0.2886152 0.3573390 0.4000741 0.4891471 0.5113843 0.5301486 0.5454828 0.5462841 0.5817798 0.6084536 0.6086194 0.6126646 0.7499216 0.8225455 0.8443019 0.9346679 0.9530879 0.9578345 1.0985090 1.1186624 1.2192205 1.2566809 1.2996990 1.3838427 1.4084122 1.4696806 1.5020870 1.5263573 1.5713967 1.5894075 1.6140613 1.6739161 1.7017330 1.7405212 1.7424534 1.7831457 1.8096807 1.8325078 1.8497181 1.9585437 1.9732822 1.9851474 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3895.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.19482 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397067 -3.2142408 -3.2142224 -1.9877227 -1.9874618 -1.9839267 -1.9835471 -1.9834231 -1.9834064 -1.9815982 -1.9813614 -1.9779652 -1.9778714 -1.9777019 -1.9774707 -1.9771820 -1.9770231 -1.9768820 -1.9766030 -1.9748619 -1.9744494 -1.9732874 -1.9728707 -0.4215005 -0.2818495 -0.1503544 -0.1344876 0.1663990 0.2549672 0.2891028 0.3570579 0.4001089 0.4887518 0.5113388 0.5302224 0.5454758 0.5462805 0.5817546 0.6084659 0.6086339 0.6126943 0.7498505 0.8223807 0.8448769 0.9351575 0.9533477 0.9580152 1.0984935 1.1186850 1.2183139 1.2565828 1.2995634 1.3843545 1.4085513 1.4695729 1.5020784 1.5265233 1.5712340 1.5892693 1.6139375 1.6734385 1.7014970 1.7410343 1.7418830 1.7827309 1.8096018 1.8327838 1.8492994 1.9582293 1.9725532 1.9845091 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19369 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397067 -3.2142409 -3.2142224 -1.9877230 -1.9874616 -1.9839272 -1.9835466 -1.9834231 -1.9834063 -1.9815985 -1.9813611 -1.9779655 -1.9778712 -1.9777022 -1.9774703 -1.9771819 -1.9770232 -1.9768821 -1.9766034 -1.9748626 -1.9744490 -1.9732875 -1.9728702 -0.4216170 -0.2815323 -0.1505185 -0.1345195 0.1664093 0.2547112 0.2895909 0.3567775 0.4001431 0.4883545 0.5112936 0.5302953 0.5454689 0.5462769 0.5817304 0.6084781 0.6086484 0.6127239 0.7497800 0.8222167 0.8454546 0.9356459 0.9536059 0.9581950 1.0984782 1.1187075 1.2174045 1.2564853 1.2994290 1.3848670 1.4086927 1.4694667 1.5020674 1.5266883 1.5710727 1.5891313 1.6138148 1.6729621 1.7012634 1.7413128 1.7415481 1.7823111 1.8095288 1.8330590 1.8488824 1.9579137 1.9718238 1.9838738 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19257 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397066 -3.2142409 -3.2142224 -1.9877232 -1.9874613 -1.9839277 -1.9835461 -1.9834232 -1.9834062 -1.9815987 -1.9813609 -1.9779658 -1.9778709 -1.9777026 -1.9774698 -1.9771817 -1.9770234 -1.9768822 -1.9766038 -1.9748634 -1.9744486 -1.9732877 -1.9728696 -0.4217328 -0.2812155 -0.1506829 -0.1345512 0.1664197 0.2544570 0.2900795 0.3564979 0.4001767 0.4879552 0.5112486 0.5303672 0.5454620 0.5462734 0.5817071 0.6084903 0.6086629 0.6127535 0.7497102 0.8220536 0.8460349 0.9361332 0.9538624 0.9583739 1.0984631 1.1187299 1.2164926 1.2563884 1.2992958 1.3853801 1.4088364 1.4693619 1.5020540 1.5268521 1.5709131 1.5889935 1.6136933 1.6724871 1.7010320 1.7407428 1.7420627 1.7818866 1.8094616 1.8333333 1.8484672 1.9575967 1.9710942 1.9832417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.19144 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397066 -3.2142409 -3.2142223 -1.9877234 -1.9874610 -1.9839282 -1.9835456 -1.9834232 -1.9834061 -1.9815990 -1.9813606 -1.9779661 -1.9778707 -1.9777029 -1.9774694 -1.9771816 -1.9770235 -1.9768823 -1.9766042 -1.9748641 -1.9744481 -1.9732879 -1.9728691 -0.4218480 -0.2808992 -0.1508476 -0.1345829 0.1664301 0.2542047 0.2905687 0.3562190 0.4002096 0.4875539 0.5112039 0.5304382 0.5454551 0.5462698 0.5816847 0.6085025 0.6086774 0.6127830 0.7496409 0.8218912 0.8466179 0.9366194 0.9541173 0.9585518 1.0984481 1.1187521 1.2155783 1.2562919 1.2991635 1.3858936 1.4089822 1.4692586 1.5020380 1.5270148 1.5707551 1.5888559 1.6135729 1.6720133 1.7008029 1.7401730 1.7425782 1.7814572 1.8094002 1.8336067 1.8480538 1.9572783 1.9703644 1.9826128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19032 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397066 -3.2142409 -3.2142223 -1.9877237 -1.9874608 -1.9839287 -1.9835451 -1.9834232 -1.9834060 -1.9815993 -1.9813604 -1.9779663 -1.9778705 -1.9777033 -1.9774689 -1.9771814 -1.9770237 -1.9768824 -1.9766045 -1.9748649 -1.9744477 -1.9732880 -1.9728686 -0.4219625 -0.2805833 -0.1510127 -0.1346144 0.1664407 0.2539543 0.2910584 0.3559409 0.4002418 0.4871506 0.5111594 0.5305081 0.5454482 0.5462663 0.5816632 0.6085147 0.6086918 0.6128124 0.7495721 0.8217297 0.8472035 0.9371044 0.9543706 0.9587289 1.0984334 1.1187742 1.2146615 1.2561961 1.2990324 1.3864077 1.4091301 1.4691569 1.5020196 1.5271762 1.5705988 1.5887185 1.6134535 1.6715410 1.7005761 1.7396035 1.7430944 1.7810232 1.8093447 1.8338792 1.8476423 1.9569582 1.9696344 1.9819873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18919 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397066 -3.2142410 -3.2142223 -1.9877239 -1.9874605 -1.9839292 -1.9835446 -1.9834232 -1.9834059 -1.9815996 -1.9813602 -1.9779666 -1.9778703 -1.9777036 -1.9774685 -1.9771813 -1.9770239 -1.9768825 -1.9766049 -1.9748656 -1.9744473 -1.9732882 -1.9728680 -0.4220764 -0.2802680 -0.1511781 -0.1346458 0.1664513 0.2537058 0.2915487 0.3556636 0.4002734 0.4867454 0.5111150 0.5305771 0.5454414 0.5462628 0.5816426 0.6085268 0.6087063 0.6128418 0.7495040 0.8215689 0.8477917 0.9375883 0.9546223 0.9589051 1.0984188 1.1187962 1.2137425 1.2561008 1.2989022 1.3869223 1.4092801 1.4690567 1.5019986 1.5273365 1.5704443 1.5885813 1.6133353 1.6710701 1.7003516 1.7390343 1.7436114 1.7805846 1.8092949 1.8341508 1.8472326 1.9566365 1.9689043 1.9813654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18806 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252532 -3.2446569 -3.2446477 -3.2397233 -3.2397066 -3.2142410 -3.2142223 -1.9877241 -1.9874602 -1.9839297 -1.9835441 -1.9834232 -1.9834058 -1.9815998 -1.9813599 -1.9779669 -1.9778700 -1.9777039 -1.9774681 -1.9771811 -1.9770240 -1.9768826 -1.9766053 -1.9748663 -1.9744468 -1.9732884 -1.9728675 -0.4221896 -0.2799530 -0.1513438 -0.1346771 0.1664619 0.2534591 0.2920395 0.3553870 0.4003043 0.4863383 0.5110710 0.5306451 0.5454346 0.5462593 0.5816229 0.6085389 0.6087207 0.6128711 0.7494365 0.8214090 0.8483824 0.9380709 0.9548724 0.9590804 1.0984044 1.1188180 1.2128212 1.2560060 1.2987730 1.3874373 1.4094322 1.4689581 1.5019752 1.5274955 1.5702916 1.5884442 1.6132181 1.6706007 1.7001293 1.7384654 1.7441292 1.7801415 1.8092508 1.8344215 1.8468247 1.9563129 1.9681741 1.9807472 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18694 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446569 -3.2446476 -3.2397233 -3.2397066 -3.2142410 -3.2142222 -1.9877244 -1.9874600 -1.9839302 -1.9835436 -1.9834232 -1.9834057 -1.9816001 -1.9813597 -1.9779671 -1.9778698 -1.9777043 -1.9774676 -1.9771810 -1.9770242 -1.9768827 -1.9766057 -1.9748671 -1.9744464 -1.9732885 -1.9728670 -0.4223021 -0.2796386 -0.1515098 -0.1347083 0.1664726 0.2532143 0.2925308 0.3551113 0.4003346 0.4859293 0.5110271 0.5307122 0.5454278 0.5462558 0.5816040 0.6085509 0.6087351 0.6129003 0.7493695 0.8212499 0.8489756 0.9385524 0.9551208 0.9592548 1.0983902 1.1188398 1.2118979 1.2559118 1.2986449 1.3879528 1.4095862 1.4688610 1.5019491 1.5276532 1.5701408 1.5883074 1.6131020 1.6701328 1.6999092 1.7378968 1.7446477 1.7796939 1.8092125 1.8346913 1.8464186 1.9559874 1.9674437 1.9801328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18581 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446569 -3.2446476 -3.2397233 -3.2397066 -3.2142410 -3.2142222 -1.9877246 -1.9874597 -1.9839307 -1.9835431 -1.9834232 -1.9834056 -1.9816004 -1.9813594 -1.9779674 -1.9778696 -1.9777046 -1.9774672 -1.9771808 -1.9770244 -1.9768828 -1.9766061 -1.9748678 -1.9744460 -1.9732887 -1.9728665 -0.4224140 -0.2793247 -0.1516761 -0.1347393 0.1664833 0.2529714 0.2930226 0.3548363 0.4003641 0.4855185 0.5109835 0.5307784 0.5454210 0.5462523 0.5815859 0.6085630 0.6087495 0.6129294 0.7493031 0.8210916 0.8495713 0.9390326 0.9553676 0.9594282 1.0983761 1.1188613 1.2109725 1.2558181 1.2985176 1.3884686 1.4097422 1.4687656 1.5019205 1.5278095 1.5699919 1.5881708 1.6129869 1.6696665 1.6996914 1.7373286 1.7451671 1.7792421 1.8091798 1.8349601 1.8460144 1.9556598 1.9667134 1.9795224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18468 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446569 -3.2446476 -3.2397233 -3.2397065 -3.2142410 -3.2142222 -1.9877248 -1.9874594 -1.9839312 -1.9835426 -1.9834232 -1.9834054 -1.9816006 -1.9813592 -1.9779677 -1.9778694 -1.9777050 -1.9774668 -1.9771807 -1.9770246 -1.9768828 -1.9766065 -1.9748685 -1.9744456 -1.9732888 -1.9728659 -0.4225252 -0.2790113 -0.1518427 -0.1347702 0.1664940 0.2527304 0.2935149 0.3545621 0.4003930 0.4851060 0.5109401 0.5308436 0.5454142 0.5462488 0.5815687 0.6085749 0.6087639 0.6129585 0.7492373 0.8209342 0.8501694 0.9395116 0.9556128 0.9596008 1.0983623 1.1188828 1.2100452 1.2557250 1.2983913 1.3889847 1.4099001 1.4686718 1.5018893 1.5279645 1.5698450 1.5880344 1.6128728 1.6692018 1.6994757 1.7367608 1.7456872 1.7787859 1.8091528 1.8352279 1.8456120 1.9553300 1.9659830 1.9789161 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.18356 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446570 -3.2446476 -3.2397233 -3.2397065 -3.2142411 -3.2142222 -1.9877250 -1.9874592 -1.9839317 -1.9835422 -1.9834232 -1.9834053 -1.9816009 -1.9813590 -1.9779679 -1.9778692 -1.9777053 -1.9774663 -1.9771805 -1.9770248 -1.9768829 -1.9766069 -1.9748692 -1.9744451 -1.9732890 -1.9728654 -0.4226358 -0.2786983 -0.1520096 -0.1348010 0.1665048 0.2524913 0.2940077 0.3542888 0.4004213 0.4846916 0.5108970 0.5309079 0.5454075 0.5462454 0.5815523 0.6085869 0.6087783 0.6129875 0.7491720 0.8207775 0.8507699 0.9399893 0.9558564 0.9597724 1.0983486 1.1189041 1.2091161 1.2556324 1.2982658 1.3895012 1.4100599 1.4685796 1.5018554 1.5281181 1.5697001 1.5878983 1.6127597 1.6687388 1.6992624 1.7361934 1.7462081 1.7783257 1.8091314 1.8354948 1.8452115 1.9549978 1.9652526 1.9783141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18243 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446570 -3.2446476 -3.2397233 -3.2397065 -3.2142411 -3.2142222 -1.9877253 -1.9874589 -1.9839322 -1.9835417 -1.9834232 -1.9834052 -1.9816012 -1.9813587 -1.9779682 -1.9778689 -1.9777056 -1.9774659 -1.9771803 -1.9770250 -1.9768830 -1.9766073 -1.9748699 -1.9744447 -1.9732891 -1.9728649 -0.4227457 -0.2783860 -0.1521767 -0.1348317 0.1665156 0.2522540 0.2945010 0.3540162 0.4004488 0.4842756 0.5108540 0.5309713 0.5454008 0.5462419 0.5815367 0.6085988 0.6087927 0.6130164 0.7491074 0.8206217 0.8513727 0.9404657 0.9560984 0.9599432 1.0983350 1.1189253 1.2081852 1.2555404 1.2981412 1.3900179 1.4102214 1.4684891 1.5018190 1.5282702 1.5695573 1.5877623 1.6126476 1.6682776 1.6990512 1.7356264 1.7467298 1.7778613 1.8091157 1.8357607 1.8448129 1.9546631 1.9645222 1.9777165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18131 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446570 -3.2446476 -3.2397233 -3.2397065 -3.2142411 -3.2142221 -1.9877255 -1.9874587 -1.9839327 -1.9835412 -1.9834232 -1.9834051 -1.9816014 -1.9813585 -1.9779684 -1.9778687 -1.9777059 -1.9774655 -1.9771802 -1.9770252 -1.9768830 -1.9766077 -1.9748707 -1.9744443 -1.9732893 -1.9728644 -0.4228549 -0.2780741 -0.1523441 -0.1348622 0.1665264 0.2520187 0.2949948 0.3537446 0.4004757 0.4838578 0.5108114 0.5310338 0.5453941 0.5462385 0.5815219 0.6086107 0.6088070 0.6130453 0.7490432 0.8204667 0.8519779 0.9409409 0.9563388 0.9601130 1.0983217 1.1189464 1.2072526 1.2554489 1.2980175 1.3905349 1.4103848 1.4684003 1.5017799 1.5284209 1.5694166 1.5876266 1.6125366 1.6678182 1.6988422 1.7350599 1.7472522 1.7773929 1.8091054 1.8360256 1.8444161 1.9543258 1.9637920 1.9771236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18018 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446570 -3.2446476 -3.2397233 -3.2397065 -3.2142411 -3.2142221 -1.9877257 -1.9874584 -1.9839331 -1.9835408 -1.9834232 -1.9834050 -1.9816017 -1.9813583 -1.9779687 -1.9778685 -1.9777063 -1.9774650 -1.9771800 -1.9770254 -1.9768831 -1.9766081 -1.9748714 -1.9744439 -1.9732894 -1.9728639 -0.4229635 -0.2777628 -0.1525118 -0.1348926 0.1665372 0.2517852 0.2954891 0.3534737 0.4005019 0.4834384 0.5107689 0.5310953 0.5453874 0.5462351 0.5815079 0.6086225 0.6088214 0.6130741 0.7489797 0.8203126 0.8525853 0.9414148 0.9565775 0.9602818 1.0983085 1.1189673 1.2063185 1.2553580 1.2978946 1.3910521 1.4105498 1.4683132 1.5017382 1.5285701 1.5692781 1.5874912 1.6124265 1.6673606 1.6986354 1.7344939 1.7477754 1.7769207 1.8091008 1.8362894 1.8440212 1.9539857 1.9630618 1.9765354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17905 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446570 -3.2446476 -3.2397234 -3.2397065 -3.2142411 -3.2142221 -1.9877259 -1.9874581 -1.9839336 -1.9835403 -1.9834232 -1.9834049 -1.9816019 -1.9813580 -1.9779689 -1.9778683 -1.9777066 -1.9774646 -1.9771799 -1.9770256 -1.9768831 -1.9766085 -1.9748721 -1.9744435 -1.9732895 -1.9728634 -0.4230714 -0.2774520 -0.1526797 -0.1349229 0.1665480 0.2515537 0.2959839 0.3532037 0.4005274 0.4830174 0.5107267 0.5311561 0.5453808 0.5462317 0.5814946 0.6086343 0.6088357 0.6131027 0.7489167 0.8201592 0.8531950 0.9418873 0.9568147 0.9604498 1.0982955 1.1189881 1.2053828 1.2552676 1.2977725 1.3915694 1.4107166 1.4682278 1.5016938 1.5287176 1.5691418 1.5873560 1.6123174 1.6669049 1.6984308 1.7339284 1.7482993 1.7764445 1.8091016 1.8365523 1.8436282 1.9536426 1.9623317 1.9759521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17793 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446570 -3.2446476 -3.2397234 -3.2397064 -3.2142412 -3.2142221 -1.9877261 -1.9874579 -1.9839341 -1.9835398 -1.9834232 -1.9834048 -1.9816022 -1.9813578 -1.9779692 -1.9778681 -1.9777069 -1.9774642 -1.9771797 -1.9770258 -1.9768831 -1.9766089 -1.9748728 -1.9744431 -1.9732897 -1.9728629 -0.4231787 -0.2771418 -0.1528479 -0.1349530 0.1665587 0.2513241 0.2964791 0.3529346 0.4005522 0.4825948 0.5106847 0.5312159 0.5453742 0.5462283 0.5814820 0.6086460 0.6088500 0.6131313 0.7488543 0.8200067 0.8538069 0.9423585 0.9570502 0.9606168 1.0982827 1.1190088 1.2044457 1.2551778 1.2976512 1.3920869 1.4108850 1.4681442 1.5016468 1.5288636 1.5690077 1.5872211 1.6122093 1.6664512 1.6982284 1.7333634 1.7488240 1.7759647 1.8091079 1.8368141 1.8432370 1.9532965 1.9616017 1.9753739 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17680 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252531 -3.2446570 -3.2446476 -3.2397234 -3.2397064 -3.2142412 -3.2142221 -1.9877263 -1.9874576 -1.9839346 -1.9835394 -1.9834232 -1.9834047 -1.9816024 -1.9813576 -1.9779695 -1.9778679 -1.9777072 -1.9774638 -1.9771796 -1.9770260 -1.9768832 -1.9766093 -1.9748735 -1.9744426 -1.9732898 -1.9728624 -0.4232853 -0.2768321 -0.1530163 -0.1349830 0.1665695 0.2510964 0.2969749 0.3526663 0.4005763 0.4821706 0.5106429 0.5312749 0.5453676 0.5462249 0.5814702 0.6086577 0.6088642 0.6131599 0.7487924 0.8198551 0.8544210 0.9428283 0.9572841 0.9607829 1.0982700 1.1190294 1.2035073 1.2550885 1.2975306 1.3926044 1.4110551 1.4680624 1.5015970 1.5290080 1.5688759 1.5870864 1.6121022 1.6659994 1.6980281 1.7327990 1.7493494 1.7754812 1.8091196 1.8370749 1.8428478 1.9529471 1.9608719 1.9748010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17568 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446475 -3.2397234 -3.2397064 -3.2142412 -3.2142220 -1.9877266 -1.9874573 -1.9839350 -1.9835389 -1.9834232 -1.9834046 -1.9816027 -1.9813573 -1.9779697 -1.9778677 -1.9777075 -1.9774633 -1.9771794 -1.9770263 -1.9768832 -1.9766097 -1.9748742 -1.9744422 -1.9732899 -1.9728619 -0.4233912 -0.2765231 -0.1531850 -0.1350129 0.1665802 0.2508705 0.2974710 0.3523989 0.4005997 0.4817450 0.5106014 0.5313330 0.5453610 0.5462215 0.5814591 0.6086694 0.6088785 0.6131883 0.7487310 0.8197042 0.8550372 0.9432967 0.9575164 0.9609481 1.0982575 1.1190498 1.2025676 1.2549998 1.2974108 1.3931220 1.4112267 1.4679824 1.5015446 1.5291507 1.5687463 1.5869520 1.6119961 1.6655497 1.6978300 1.7322351 1.7498756 1.7749941 1.8091367 1.8373346 1.8424605 1.9525942 1.9601423 1.9742336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17455 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446475 -3.2397234 -3.2397064 -3.2142412 -3.2142220 -1.9877268 -1.9874571 -1.9839355 -1.9835384 -1.9834232 -1.9834045 -1.9816029 -1.9813571 -1.9779700 -1.9778675 -1.9777078 -1.9774629 -1.9771792 -1.9770265 -1.9768832 -1.9766101 -1.9748748 -1.9744418 -1.9732901 -1.9728614 -0.4234965 -0.2762146 -0.1533538 -0.1350426 0.1665910 0.2506466 0.2979676 0.3521324 0.4006225 0.4813178 0.5105602 0.5313903 0.5453545 0.5462182 0.5814487 0.6086810 0.6088927 0.6132166 0.7486702 0.8195543 0.8556554 0.9437638 0.9577471 0.9611123 1.0982452 1.1190700 1.2016267 1.2549116 1.2972917 1.3936396 1.4113998 1.4679042 1.5014896 1.5292917 1.5686191 1.5868178 1.6118910 1.6651021 1.6976340 1.7316719 1.7504025 1.7745036 1.8091593 1.8375932 1.8420751 1.9522378 1.9594128 1.9736717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17342 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446475 -3.2397234 -3.2397064 -3.2142412 -3.2142220 -1.9877270 -1.9874568 -1.9839360 -1.9835380 -1.9834232 -1.9834044 -1.9816032 -1.9813569 -1.9779702 -1.9778672 -1.9777081 -1.9774625 -1.9771791 -1.9770267 -1.9768832 -1.9766105 -1.9748755 -1.9744414 -1.9732902 -1.9728609 -0.4236011 -0.2759067 -0.1535229 -0.1350722 0.1666017 0.2504247 0.2984647 0.3518669 0.4006445 0.4808892 0.5105191 0.5314468 0.5453479 0.5462149 0.5814389 0.6086926 0.6089069 0.6132449 0.7486100 0.8194051 0.8562758 0.9442295 0.9579762 0.9612756 1.0982331 1.1190902 1.2006847 1.2548240 1.2971733 1.3941571 1.4115745 1.4678279 1.5014318 1.5294309 1.5684942 1.5866840 1.6117869 1.6646567 1.6974402 1.7311093 1.7509301 1.7740097 1.8091871 1.8378508 1.8416916 1.9518777 1.9586836 1.9731156 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17230 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446475 -3.2397234 -3.2397064 -3.2142413 -3.2142220 -1.9877272 -1.9874566 -1.9839364 -1.9835375 -1.9834232 -1.9834043 -1.9816034 -1.9813566 -1.9779704 -1.9778670 -1.9777084 -1.9774621 -1.9771789 -1.9770269 -1.9768832 -1.9766109 -1.9748762 -1.9744410 -1.9732903 -1.9728604 -0.4237050 -0.2755994 -0.1536922 -0.1351017 0.1666123 0.2502046 0.2989622 0.3516022 0.4006657 0.4804592 0.5104783 0.5315024 0.5453414 0.5462115 0.5814299 0.6087042 0.6089211 0.6132730 0.7485503 0.8192568 0.8568981 0.9446937 0.9582036 0.9614380 1.0982211 1.1191102 1.1997416 1.2547370 1.2970556 1.3946746 1.4117506 1.4677535 1.5013713 1.5295683 1.5683716 1.5865504 1.6116838 1.6642134 1.6972485 1.7305474 1.7514585 1.7735124 1.8092203 1.8381072 1.8413101 1.9515137 1.9579546 1.9725655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17117 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446475 -3.2397234 -3.2397064 -3.2142413 -3.2142220 -1.9877274 -1.9874563 -1.9839369 -1.9835371 -1.9834232 -1.9834042 -1.9816036 -1.9813564 -1.9779707 -1.9778668 -1.9777087 -1.9774617 -1.9771787 -1.9770272 -1.9768832 -1.9766113 -1.9748769 -1.9744406 -1.9732904 -1.9728599 -0.4238083 -0.2752928 -0.1538617 -0.1351310 0.1666229 0.2499864 0.2994601 0.3513384 0.4006863 0.4800277 0.5104378 0.5315572 0.5453350 0.5462082 0.5814214 0.6087157 0.6089352 0.6133011 0.7484911 0.8191094 0.8575225 0.9451565 0.9584295 0.9615994 1.0982093 1.1191301 1.1987976 1.2546505 1.2969386 1.3951919 1.4119281 1.4676810 1.5013082 1.5297038 1.5682515 1.5864172 1.6115817 1.6637724 1.6970589 1.7299861 1.7519876 1.7730119 1.8092587 1.8383626 1.8409304 1.9511456 1.9572259 1.9720215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17005 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252531 -3.2446570 -3.2446483 -3.2397238 -3.2397066 -3.2142423 -3.2142220 -1.9877429 -1.9874751 -1.9839452 -1.9835546 -1.9834310 -1.9834058 -1.9816042 -1.9813594 -1.9779906 -1.9778765 -1.9777099 -1.9774779 -1.9772070 -1.9770637 -1.9768839 -1.9766139 -1.9749028 -1.9744402 -1.9732906 -1.9728630 -0.4239110 -0.2749868 -0.1540314 -0.1351602 0.1666334 0.2497701 0.2999584 0.3510753 0.4007059 0.4795949 0.5103962 0.5316073 0.5453267 0.5462027 0.5814091 0.6087269 0.6089388 0.6133166 0.7484324 0.8189611 0.8581486 0.9456178 0.9586536 0.9617594 1.0981976 1.1191497 1.1978519 1.2545643 1.2968221 1.3957091 1.4121069 1.4676104 1.5012411 1.5298375 1.5681336 1.5862842 1.6114795 1.6633214 1.6968696 1.7294255 1.7525156 1.7724979 1.8092958 1.8386162 1.8405526 1.9507724 1.9564941 1.9714776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16892 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446483 -3.2397238 -3.2397066 -3.2142424 -3.2142220 -1.9877432 -1.9874749 -1.9839457 -1.9835542 -1.9834310 -1.9834057 -1.9816045 -1.9813591 -1.9779909 -1.9778763 -1.9777102 -1.9774776 -1.9772069 -1.9770640 -1.9768840 -1.9766143 -1.9749035 -1.9744398 -1.9732907 -1.9728625 -0.4240129 -0.2746814 -0.1542012 -0.1351893 0.1666439 0.2495558 0.3004571 0.3508134 0.4007250 0.4791608 0.5103561 0.5316606 0.5453202 0.5461994 0.5814019 0.6087383 0.6089528 0.6133445 0.7483743 0.8188153 0.8587768 0.9460777 0.9588762 0.9619189 1.0981861 1.1191693 1.1969061 1.2544789 1.2967064 1.3962260 1.4122872 1.4675419 1.5011726 1.5299692 1.5680182 1.5861516 1.6113795 1.6628850 1.6966842 1.7288657 1.7530461 1.7719912 1.8093447 1.8388693 1.8401769 1.9503958 1.9557659 1.9709463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16779 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446483 -3.2397238 -3.2397066 -3.2142424 -3.2142220 -1.9877434 -1.9874747 -1.9839461 -1.9835538 -1.9834310 -1.9834055 -1.9816047 -1.9813589 -1.9779912 -1.9778761 -1.9777104 -1.9774772 -1.9772067 -1.9770643 -1.9768840 -1.9766147 -1.9749042 -1.9744394 -1.9732909 -1.9728621 -0.4241142 -0.2743767 -0.1543712 -0.1352182 0.1666543 0.2493434 0.3009563 0.3505524 0.4007434 0.4787255 0.5103163 0.5317130 0.5453138 0.5461962 0.5813953 0.6087497 0.6089668 0.6133722 0.7483167 0.8186704 0.8594068 0.9465360 0.9590973 0.9620775 1.0981748 1.1191888 1.1959597 1.2543940 1.2965913 1.3967427 1.4124688 1.4674753 1.5011014 1.5300990 1.5679053 1.5860192 1.6112805 1.6624510 1.6965009 1.7283066 1.7535773 1.7714816 1.8093988 1.8391214 1.8398031 1.9500148 1.9550381 1.9704216 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16667 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446571 -3.2446483 -3.2397238 -3.2397066 -3.2142424 -3.2142220 -1.9877437 -1.9874745 -1.9839466 -1.9835534 -1.9834310 -1.9834054 -1.9816049 -1.9813587 -1.9779915 -1.9778759 -1.9777107 -1.9774769 -1.9772065 -1.9770645 -1.9768840 -1.9766152 -1.9749050 -1.9744390 -1.9732910 -1.9728616 -0.4242148 -0.2740726 -0.1545414 -0.1352469 0.1666647 0.2491329 0.3014559 0.3502925 0.4007610 0.4782889 0.5102767 0.5317646 0.5453075 0.5461929 0.5813894 0.6087610 0.6089808 0.6133998 0.7482596 0.8185264 0.8600386 0.9469929 0.9593167 0.9622351 1.0981636 1.1192082 1.1950125 1.2543098 1.2964769 1.3972590 1.4126517 1.4674108 1.5010276 1.5302268 1.5677947 1.5858872 1.6111825 1.6620194 1.6963197 1.7277483 1.7541093 1.7709691 1.8094580 1.8393722 1.8394313 1.9496291 1.9543105 1.9699037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16554 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446483 -3.2397238 -3.2397066 -3.2142424 -3.2142219 -1.9877439 -1.9874743 -1.9839470 -1.9835530 -1.9834310 -1.9834053 -1.9816052 -1.9813585 -1.9779919 -1.9778757 -1.9777110 -1.9774765 -1.9772063 -1.9770648 -1.9768840 -1.9766156 -1.9749057 -1.9744386 -1.9732911 -1.9728611 -0.4243148 -0.2737693 -0.1547117 -0.1352755 0.1666750 0.2489244 0.3019559 0.3500335 0.4007779 0.4778511 0.5102373 0.5318155 0.5453011 0.5461897 0.5813840 0.6087723 0.6089948 0.6134274 0.7482031 0.8183832 0.8606722 0.9474482 0.9595346 0.9623918 1.0981526 1.1192274 1.1940648 1.2542260 1.2963630 1.3977750 1.4128359 1.4673484 1.5009510 1.5303525 1.5676865 1.5857556 1.6110857 1.6615904 1.6961406 1.7271908 1.7546419 1.7704538 1.8095224 1.8390615 1.8396220 1.9492386 1.9535833 1.9693927 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16441 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446483 -3.2397238 -3.2397066 -3.2142425 -3.2142219 -1.9877441 -1.9874741 -1.9839475 -1.9835526 -1.9834310 -1.9834052 -1.9816054 -1.9813583 -1.9779922 -1.9778755 -1.9777113 -1.9774762 -1.9772061 -1.9770651 -1.9768840 -1.9766160 -1.9749064 -1.9744382 -1.9732912 -1.9728606 -0.4244140 -0.2734666 -0.1548821 -0.1353040 0.1666852 0.2487177 0.3024563 0.3497754 0.4007941 0.4774122 0.5101982 0.5318657 0.5452948 0.5461865 0.5813792 0.6087835 0.6090087 0.6134548 0.7481471 0.8182409 0.8613075 0.9479020 0.9597508 0.9625475 1.0981417 1.1192465 1.1931165 1.2541429 1.2962498 1.3982906 1.4130212 1.4672881 1.5008719 1.5304761 1.5675808 1.5856243 1.6109899 1.6611639 1.6959635 1.7266341 1.7551753 1.7699358 1.8095918 1.8386936 1.8398705 1.9488433 1.9528565 1.9688887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16329 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446483 -3.2397238 -3.2397065 -3.2142425 -3.2142219 -1.9877444 -1.9874739 -1.9839480 -1.9835522 -1.9834309 -1.9834051 -1.9816056 -1.9813581 -1.9779925 -1.9778753 -1.9777115 -1.9774758 -1.9772059 -1.9770654 -1.9768840 -1.9766165 -1.9749071 -1.9744378 -1.9732913 -1.9728601 -0.4245127 -0.2731646 -0.1550526 -0.1353323 0.1666954 0.2485130 0.3029570 0.3495184 0.4008095 0.4769721 0.5101594 0.5319150 0.5452885 0.5461832 0.5813749 0.6087947 0.6090226 0.6134821 0.7480916 0.8180994 0.8619445 0.9483542 0.9599655 0.9627022 1.0981311 1.1192655 1.1921678 1.2540603 1.2961371 1.3988057 1.4132078 1.4672299 1.5007901 1.5305975 1.5674775 1.5854933 1.6108952 1.6607400 1.6957884 1.7260783 1.7557093 1.7694151 1.8096663 1.8383277 1.8401179 1.9484429 1.9521300 1.9683919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16216 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446483 -3.2397238 -3.2397065 -3.2142425 -3.2142219 -1.9877446 -1.9874737 -1.9839484 -1.9835518 -1.9834309 -1.9834050 -1.9816059 -1.9813579 -1.9779928 -1.9778751 -1.9777118 -1.9774755 -1.9772057 -1.9770657 -1.9768841 -1.9766169 -1.9749079 -1.9744374 -1.9732914 -1.9728597 -0.4246106 -0.2728633 -0.1552233 -0.1353605 0.1667054 0.2483102 0.3034582 0.3492624 0.4008241 0.4765309 0.5101207 0.5319637 0.5452823 0.5461801 0.5813712 0.6088058 0.6090365 0.6135093 0.7480366 0.8179588 0.8625832 0.9488048 0.9601785 0.9628560 1.0981205 1.1192843 1.1912187 1.2539782 1.2960250 1.3993204 1.4133955 1.4671740 1.5007056 1.5307167 1.5673766 1.5853627 1.6108017 1.6603188 1.6956154 1.7255234 1.7562440 1.7688920 1.8097457 1.8379638 1.8403642 1.9480374 1.9514040 1.9679025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16104 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446483 -3.2397239 -3.2397065 -3.2142425 -3.2142219 -1.9877449 -1.9874735 -1.9839489 -1.9835515 -1.9834309 -1.9834049 -1.9816061 -1.9813577 -1.9779931 -1.9778749 -1.9777121 -1.9774751 -1.9772055 -1.9770660 -1.9768841 -1.9766173 -1.9749086 -1.9744370 -1.9732915 -1.9728592 -0.4247079 -0.2725627 -0.1553941 -0.1353885 0.1667154 0.2481094 0.3039597 0.3490073 0.4008380 0.4760887 0.5100824 0.5320116 0.5452761 0.5461769 0.5813680 0.6088169 0.6090503 0.6135365 0.7479821 0.8178191 0.8632234 0.9492539 0.9603900 0.9630088 1.0981102 1.1193031 1.1902692 1.2538968 1.2959135 1.3998344 1.4135843 1.4671202 1.5006186 1.5308337 1.5672781 1.5852324 1.6107093 1.6599002 1.6954444 1.7249693 1.7567794 1.7683663 1.8098302 1.8376020 1.8406092 1.9476266 1.9506783 1.9674204 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15991 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446483 -3.2397239 -3.2397065 -3.2142425 -3.2142218 -1.9877451 -1.9874733 -1.9839493 -1.9835511 -1.9834309 -1.9834048 -1.9816063 -1.9813575 -1.9779934 -1.9778747 -1.9777123 -1.9774748 -1.9772053 -1.9770663 -1.9768841 -1.9766177 -1.9749093 -1.9744366 -1.9732916 -1.9728587 -0.4248045 -0.2722629 -0.1555650 -0.1354163 0.1667253 0.2479104 0.3044615 0.3487533 0.4008510 0.4756454 0.5100442 0.5320588 0.5452699 0.5461737 0.5813654 0.6088280 0.6090641 0.6135635 0.7479282 0.8176802 0.8638653 0.9497013 0.9605998 0.9631607 1.0980999 1.1193216 1.1893196 1.2538158 1.2958025 1.4003478 1.4137742 1.4670687 1.5005289 1.5309484 1.5671821 1.5851025 1.6106180 1.6594845 1.6952754 1.7244162 1.7573154 1.7678383 1.8099195 1.8372421 1.8408531 1.9472105 1.9499531 1.9669459 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15878 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446482 -3.2397239 -3.2397065 -3.2142426 -3.2142218 -1.9877453 -1.9874731 -1.9839497 -1.9835507 -1.9834309 -1.9834047 -1.9816065 -1.9813573 -1.9779937 -1.9778746 -1.9777126 -1.9774744 -1.9772051 -1.9770666 -1.9768841 -1.9766182 -1.9749100 -1.9744362 -1.9732917 -1.9728583 -0.4249005 -0.2719638 -0.1557359 -0.1354441 0.1667351 0.2477134 0.3049637 0.3485004 0.4008633 0.4752012 0.5100063 0.5321053 0.5452637 0.5461706 0.5813632 0.6088389 0.6090778 0.6135904 0.7478747 0.8175422 0.8645086 0.9501471 0.9608081 0.9633116 1.0980899 1.1193401 1.1883697 1.2537355 1.2956920 1.4008605 1.4139652 1.4670194 1.5004367 1.5310608 1.5670884 1.5849730 1.6105280 1.6590716 1.6951085 1.7238640 1.7578522 1.7673081 1.8100138 1.8368842 1.8410957 1.9467891 1.9492283 1.9664790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.15766 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446482 -3.2397239 -3.2397065 -3.2142426 -3.2142218 -1.9877456 -1.9874729 -1.9839502 -1.9835503 -1.9834309 -1.9834046 -1.9816067 -1.9813571 -1.9779940 -1.9778744 -1.9777129 -1.9774741 -1.9772049 -1.9770669 -1.9768841 -1.9766186 -1.9749107 -1.9744358 -1.9732918 -1.9728578 -0.4249958 -0.2716655 -0.1559070 -0.1354716 0.1667447 0.2475182 0.3054663 0.3482484 0.4008748 0.4747560 0.5099687 0.5321511 0.5452576 0.5461675 0.5813616 0.6088499 0.6090915 0.6136172 0.7478217 0.8174051 0.8651534 0.9505913 0.9610148 0.9634615 1.0980800 1.1193584 1.1874197 1.2536557 1.2955821 1.4013725 1.4141572 1.4669725 1.5003419 1.5311708 1.5669971 1.5848439 1.6104391 1.6586615 1.6949435 1.7233128 1.7583895 1.7667756 1.8101129 1.8365284 1.8413371 1.9463621 1.9485039 1.9660198 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3965.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15653 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252529 -3.2446571 -3.2446482 -3.2397239 -3.2397065 -3.2142426 -3.2142218 -1.9877458 -1.9874727 -1.9839506 -1.9835500 -1.9834308 -1.9834045 -1.9816069 -1.9813569 -1.9779943 -1.9778742 -1.9777131 -1.9774737 -1.9772047 -1.9770672 -1.9768840 -1.9766190 -1.9749114 -1.9744355 -1.9732919 -1.9728574 -0.4250904 -0.2713679 -0.1560781 -0.1354991 0.1667543 0.2473250 0.3059692 0.3479976 0.4008855 0.4743099 0.5099313 0.5321962 0.5452515 0.5461644 0.5813604 0.6088608 0.6091052 0.6136438 0.7477693 0.8172688 0.8657996 0.9510338 0.9612199 0.9636104 1.0980702 1.1193766 1.1864696 1.2535764 1.2954727 1.4018837 1.4143502 1.4669280 1.5002445 1.5312783 1.5669082 1.5847152 1.6103515 1.6582543 1.6947805 1.7227626 1.7589276 1.7662410 1.8102169 1.8361746 1.8415773 1.9459296 1.9477800 1.9655684 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15541 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252529 -3.2446571 -3.2446482 -3.2397239 -3.2397064 -3.2142426 -3.2142218 -1.9877460 -1.9874725 -1.9839511 -1.9835496 -1.9834308 -1.9834044 -1.9816072 -1.9813567 -1.9779946 -1.9778740 -1.9777134 -1.9774734 -1.9772045 -1.9770674 -1.9768840 -1.9766194 -1.9749121 -1.9744351 -1.9732920 -1.9728569 -0.4251843 -0.2710711 -0.1562492 -0.1355263 0.1667638 0.2471338 0.3064724 0.3477478 0.4008954 0.4738629 0.5098942 0.5322406 0.5452454 0.5461613 0.5813597 0.6088716 0.6091188 0.6136704 0.7477173 0.8171335 0.8664472 0.9514746 0.9614234 0.9637584 1.0980606 1.1193947 1.1855196 1.2534977 1.2953638 1.4023941 1.4145442 1.4668859 1.5001446 1.5313834 1.5668216 1.5845869 1.6102651 1.6578502 1.6946194 1.7222134 1.7594663 1.7657044 1.8103257 1.8358228 1.8418163 1.9454916 1.9470566 1.9651247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15428 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252529 -3.2446571 -3.2446482 -3.2397239 -3.2397064 -3.2142426 -3.2142218 -1.9877463 -1.9874723 -1.9839515 -1.9835492 -1.9834308 -1.9834043 -1.9816074 -1.9813565 -1.9779949 -1.9778738 -1.9777136 -1.9774730 -1.9772043 -1.9770677 -1.9768840 -1.9766198 -1.9749128 -1.9744347 -1.9732921 -1.9728565 -0.4252776 -0.2707751 -0.1564204 -0.1355534 0.1667731 0.2469444 0.3069759 0.3474990 0.4009044 0.4734151 0.5098573 0.5322843 0.5452393 0.5461582 0.5813594 0.6088824 0.6091323 0.6136969 0.7476659 0.8169990 0.8670962 0.9519138 0.9616253 0.9639054 1.0980512 1.1194126 1.1845696 1.2534196 1.2952555 1.4029035 1.4147391 1.4668462 1.5000423 1.5314859 1.5667373 1.5844590 1.6101800 1.6574490 1.6944603 1.7216653 1.7600056 1.7651658 1.8104392 1.8354731 1.8420540 1.9450480 1.9463337 1.9646889 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15315 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252529 -3.2446571 -3.2446482 -3.2397239 -3.2397064 -3.2142427 -3.2142217 -1.9877465 -1.9874721 -1.9839519 -1.9835489 -1.9834308 -1.9834042 -1.9816076 -1.9813563 -1.9779952 -1.9778736 -1.9777139 -1.9774727 -1.9772041 -1.9770680 -1.9768840 -1.9766203 -1.9749134 -1.9744343 -1.9732921 -1.9728560 -0.4253702 -0.2704799 -0.1565917 -0.1355804 0.1667824 0.2467569 0.3074797 0.3472514 0.4009126 0.4729665 0.5098207 0.5323274 0.5452333 0.5461552 0.5813596 0.6088931 0.6091459 0.6137232 0.7476149 0.8168653 0.8677464 0.9523512 0.9618256 0.9640514 1.0980419 1.1194304 1.1836198 1.2533421 1.2951476 1.4034120 1.4149349 1.4668090 1.4999374 1.5315859 1.5666554 1.5843315 1.6100962 1.6570509 1.6943032 1.7211182 1.7605456 1.7646253 1.8105574 1.8351254 1.8422905 1.9445988 1.9456113 1.9642609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15203 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446571 -3.2446482 -3.2397239 -3.2397064 -3.2142427 -3.2142217 -1.9877467 -1.9874719 -1.9839523 -1.9835485 -1.9834308 -1.9834041 -1.9816078 -1.9813561 -1.9779954 -1.9778735 -1.9777141 -1.9774724 -1.9772039 -1.9770683 -1.9768840 -1.9766207 -1.9749141 -1.9744339 -1.9732922 -1.9728556 -0.4254622 -0.2701856 -0.1567629 -0.1356072 0.1667915 0.2465714 0.3079839 0.3470048 0.4009200 0.4725172 0.5097843 0.5323698 0.5452273 0.5461521 0.5813602 0.6089038 0.6091593 0.6137494 0.7475644 0.8167326 0.8683979 0.9527869 0.9620244 0.9641964 1.0980327 1.1194481 1.1826703 1.2532651 1.2950402 1.4039194 1.4151315 1.4667743 1.4998301 1.5316832 1.5665757 1.5842045 1.6100138 1.6566559 1.6941480 1.7205723 1.7610862 1.7640831 1.8106803 1.8347798 1.8425257 1.9441440 1.9448895 1.9638409 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15090 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446571 -3.2446482 -3.2397240 -3.2397064 -3.2142427 -3.2142217 -1.9877469 -1.9874717 -1.9839528 -1.9835481 -1.9834308 -1.9834040 -1.9816080 -1.9813559 -1.9779957 -1.9778733 -1.9777144 -1.9774720 -1.9772037 -1.9770686 -1.9768839 -1.9766211 -1.9749148 -1.9744335 -1.9732923 -1.9728551 -0.4255535 -0.2698921 -0.1569342 -0.1356338 0.1668004 0.2463878 0.3084883 0.3467594 0.4009265 0.4720671 0.5097481 0.5324115 0.5452214 0.5461491 0.5813613 0.6089144 0.6091728 0.6137755 0.7475145 0.8166007 0.8690506 0.9532208 0.9622216 0.9643404 1.0980237 1.1194656 1.1817209 1.2531886 1.2949333 1.4044257 1.4153290 1.4667423 1.4997203 1.5317779 1.5664983 1.5840778 1.6099327 1.6562641 1.6939947 1.7200274 1.7616274 1.7635392 1.8108079 1.8344363 1.8427597 1.9436836 1.9441681 1.9634286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14977 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446571 -3.2446482 -3.2397240 -3.2397064 -3.2142427 -3.2142217 -1.9877472 -1.9874715 -1.9839532 -1.9835478 -1.9834307 -1.9834039 -1.9816082 -1.9813557 -1.9779960 -1.9778731 -1.9777146 -1.9774717 -1.9772035 -1.9770689 -1.9768839 -1.9766215 -1.9749155 -1.9744332 -1.9732924 -1.9728547 -0.4256441 -0.2695994 -0.1571054 -0.1356603 0.1668093 0.2462060 0.3089930 0.3465150 0.4009322 0.4716163 0.5097122 0.5324527 0.5452154 0.5461461 0.5813627 0.6089250 0.6091861 0.6138015 0.7474650 0.8164698 0.8697044 0.9536530 0.9624171 0.9644835 1.0980148 1.1194830 1.1807720 1.2531127 1.2948269 1.4049308 1.4155274 1.4667128 1.4996082 1.5318698 1.5664232 1.5839517 1.6098529 1.6558755 1.6938434 1.7194838 1.7621693 1.7629937 1.8109400 1.8340948 1.8429924 1.9432177 1.9434474 1.9630242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14865 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446571 -3.2446482 -3.2397240 -3.2397064 -3.2142427 -3.2142217 -1.9877474 -1.9874713 -1.9839536 -1.9835474 -1.9834307 -1.9834038 -1.9816084 -1.9813555 -1.9779963 -1.9778729 -1.9777148 -1.9774713 -1.9772033 -1.9770692 -1.9768839 -1.9766219 -1.9749161 -1.9744328 -1.9732925 -1.9728542 -0.4257340 -0.2693076 -0.1572767 -0.1356866 0.1668180 0.2460262 0.3094980 0.3462718 0.4009370 0.4711649 0.5096766 0.5324932 0.5452095 0.5461431 0.5813645 0.6089355 0.6091995 0.6138273 0.7474159 0.8163397 0.8703593 0.9540834 0.9626112 0.9646255 1.0980061 1.1195003 1.1798234 1.2530374 1.2947210 1.4054347 1.4157265 1.4666860 1.4994937 1.5319590 1.5663502 1.5838260 1.6097746 1.6554902 1.6936939 1.7189412 1.7624466 1.7627117 1.8110768 1.8337554 1.8432238 1.9427272 1.9427463 1.9626277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14752 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446572 -3.2446482 -3.2397240 -3.2397064 -3.2142428 -3.2142216 -1.9877476 -1.9874712 -1.9839540 -1.9835471 -1.9834307 -1.9834037 -1.9816086 -1.9813553 -1.9779966 -1.9778727 -1.9777151 -1.9774710 -1.9772031 -1.9770695 -1.9768838 -1.9766224 -1.9749168 -1.9744324 -1.9732925 -1.9728538 -0.4258233 -0.2690166 -0.1574479 -0.1357128 0.1668266 0.2458483 0.3100032 0.3460298 0.4009410 0.4707129 0.5096412 0.5325330 0.5452037 0.5461402 0.5813668 0.6089460 0.6092128 0.6138531 0.7473674 0.8162105 0.8710153 0.9545120 0.9628036 0.9647666 1.0979975 1.1195175 1.1788753 1.2529627 1.2946155 1.4059374 1.4159264 1.4666620 1.4993768 1.5320453 1.5662794 1.5837007 1.6096977 1.6551082 1.6935463 1.7183999 1.7618981 1.7632548 1.8112181 1.8334181 1.8434539 1.9420075 1.9422695 1.9622388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14640 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446572 -3.2446482 -3.2397240 -3.2397063 -3.2142428 -3.2142216 -1.9877478 -1.9874710 -1.9839544 -1.9835467 -1.9834307 -1.9834036 -1.9816088 -1.9813551 -1.9779969 -1.9778726 -1.9777153 -1.9774707 -1.9772029 -1.9770699 -1.9768838 -1.9766228 -1.9749174 -1.9744321 -1.9732926 -1.9728534 -0.4259119 -0.2687265 -0.1576191 -0.1357388 0.1668350 0.2456723 0.3105087 0.3457888 0.4009440 0.4702603 0.5096061 0.5325723 0.5451978 0.5461372 0.5813694 0.6089564 0.6092260 0.6138787 0.7473193 0.8160822 0.8716723 0.9549388 0.9629945 0.9649067 1.0979891 1.1195345 1.1779278 1.2528885 1.2945106 1.4064386 1.4161270 1.4666407 1.4992576 1.5321287 1.5662108 1.5835759 1.6096223 1.6547296 1.6934006 1.7178598 1.7613482 1.7637984 1.8113638 1.8330829 1.8436827 1.9412885 1.9417873 1.9618577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14527 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446572 -3.2446482 -3.2397240 -3.2397063 -3.2142428 -3.2142216 -1.9877480 -1.9874708 -1.9839548 -1.9835464 -1.9834307 -1.9834035 -1.9816090 -1.9813549 -1.9779972 -1.9778724 -1.9777155 -1.9774704 -1.9772027 -1.9770702 -1.9768838 -1.9766232 -1.9749181 -1.9744317 -1.9732927 -1.9728529 -0.4259998 -0.2684374 -0.1577902 -0.1357646 0.1668433 0.2454982 0.3110144 0.3455491 0.4009461 0.4698072 0.5095712 0.5326109 0.5451920 0.5461343 0.5813723 0.6089667 0.6092392 0.6139041 0.7472717 0.8159548 0.8723302 0.9553637 0.9631837 0.9650458 1.0979808 1.1195514 1.1769808 1.2528148 1.2944061 1.4069384 1.4163282 1.4666222 1.4991362 1.5322093 1.5661442 1.5834516 1.6095484 1.6543544 1.6932567 1.7173210 1.7607971 1.7643427 1.8115141 1.8327499 1.8439103 1.9405701 1.9412999 1.9614842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14414 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252528 -3.2446572 -3.2446482 -3.2397240 -3.2397063 -3.2142428 -3.2142216 -1.9877482 -1.9874706 -1.9839552 -1.9835460 -1.9834307 -1.9834033 -1.9816091 -1.9813547 -1.9779975 -1.9778722 -1.9777158 -1.9774700 -1.9772025 -1.9770705 -1.9768837 -1.9766236 -1.9749187 -1.9744313 -1.9732928 -1.9728525 -0.4260871 -0.2681491 -0.1579612 -0.1357903 0.1668515 0.2453259 0.3115204 0.3453105 0.4009473 0.4693536 0.5095366 0.5326490 0.5451863 0.5461314 0.5813756 0.6089770 0.6092523 0.6139295 0.7472246 0.8158282 0.8729890 0.9557869 0.9633715 0.9651839 1.0979727 1.1195681 1.1760346 1.2527418 1.2943020 1.4074366 1.4165302 1.4666067 1.4990125 1.5322868 1.5660798 1.5833278 1.6094760 1.6539827 1.6931147 1.7167834 1.7602447 1.7648875 1.8116687 1.8324189 1.8441365 1.9398522 1.9408073 1.9611182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14302 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252528 -3.2446572 -3.2446481 -3.2397240 -3.2397063 -3.2142428 -3.2142216 -1.9877484 -1.9874704 -1.9839556 -1.9835457 -1.9834306 -1.9834032 -1.9816093 -1.9813545 -1.9779977 -1.9778720 -1.9777160 -1.9774697 -1.9772023 -1.9770708 -1.9768837 -1.9766240 -1.9749194 -1.9744309 -1.9732928 -1.9728521 -0.4261737 -0.2678618 -0.1581322 -0.1358158 0.1668595 0.2451556 0.3120266 0.3450731 0.4009476 0.4688996 0.5095022 0.5326865 0.5451806 0.5461285 0.5813793 0.6089872 0.6092653 0.6139547 0.7471780 0.8157026 0.8736487 0.9562081 0.9635576 0.9653210 1.0979647 1.1195848 1.1750890 1.2526693 1.2941984 1.4079333 1.4167328 1.4665940 1.4988866 1.5323613 1.5660173 1.5832045 1.6094052 1.6536144 1.6929746 1.7162471 1.7596912 1.7654329 1.8118278 1.8320901 1.8443613 1.9391351 1.9403096 1.9607596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14189 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252528 -3.2446572 -3.2446481 -3.2397240 -3.2397063 -3.2142428 -3.2142216 -1.9877487 -1.9874702 -1.9839560 -1.9835454 -1.9834306 -1.9834031 -1.9816095 -1.9813543 -1.9779980 -1.9778719 -1.9777162 -1.9774694 -1.9772021 -1.9770711 -1.9768836 -1.9766244 -1.9749200 -1.9744306 -1.9732929 -1.9728517 -0.4262596 -0.2675754 -0.1583031 -0.1358412 0.1668673 0.2449871 0.3125330 0.3448369 0.4009470 0.4684451 0.5094681 0.5327233 0.5451749 0.5461256 0.5813832 0.6089974 0.6092784 0.6139798 0.7471318 0.8155779 0.8743092 0.9566275 0.9637422 0.9654571 1.0979568 1.1196013 1.1741443 1.2525973 1.2940953 1.4084283 1.4169360 1.4665843 1.4987585 1.5324328 1.5659569 1.5830817 1.6093359 1.6532498 1.6928362 1.7157122 1.7591367 1.7659789 1.8119912 1.8317633 1.8445849 1.9384185 1.9398069 1.9604084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14077 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252528 -3.2446572 -3.2446481 -3.2397240 -3.2397063 -3.2142429 -3.2142215 -1.9877489 -1.9874700 -1.9839564 -1.9835450 -1.9834306 -1.9834030 -1.9816097 -1.9813541 -1.9779983 -1.9778717 -1.9777164 -1.9774690 -1.9772019 -1.9770714 -1.9768836 -1.9766249 -1.9749207 -1.9744302 -1.9732929 -1.9728512 -0.4263449 -0.2672900 -0.1584739 -0.1358664 0.1668750 0.2448206 0.3130396 0.3446019 0.4009454 0.4679903 0.5094343 0.5327596 0.5451692 0.5461227 0.5813875 0.6090075 0.6092913 0.6140048 0.7470861 0.8154541 0.8749704 0.9570450 0.9639252 0.9655922 1.0979490 1.1196176 1.1732004 1.2525260 1.2939926 1.4089216 1.4171398 1.4665777 1.4986283 1.5325011 1.5658984 1.5829593 1.6092683 1.6528888 1.6926997 1.7151786 1.7585813 1.7665254 1.8121589 1.8314388 1.8448071 1.9377027 1.9392995 1.9600644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13964 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252528 -3.2446572 -3.2446481 -3.2397240 -3.2397063 -3.2142429 -3.2142215 -1.9877491 -1.9874698 -1.9839568 -1.9835447 -1.9834306 -1.9834029 -1.9816099 -1.9813539 -1.9779986 -1.9778715 -1.9777166 -1.9774687 -1.9772017 -1.9770717 -1.9768835 -1.9766253 -1.9749213 -1.9744299 -1.9732930 -1.9728508 -0.4264295 -0.2670056 -0.1586446 -0.1358914 0.1668826 0.2446559 0.3135464 0.3443681 0.4009428 0.4675352 0.5094007 0.5327954 0.5451636 0.5461199 0.5813921 0.6090176 0.6093042 0.6140296 0.7470409 0.8153312 0.8756323 0.9574605 0.9641066 0.9657262 1.0979414 1.1196339 1.1722574 1.2524552 1.2938904 1.4094130 1.4173442 1.4665741 1.4984960 1.5325663 1.5658419 1.5828376 1.6092023 1.6525314 1.6925650 1.7146464 1.7580249 1.7670725 1.8123309 1.8311164 1.8450279 1.9369875 1.9387873 1.9597275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13851 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446572 -3.2446481 -3.2397241 -3.2397063 -3.2142429 -3.2142215 -1.9877493 -1.9874696 -1.9839572 -1.9835444 -1.9834306 -1.9834028 -1.9816100 -1.9813538 -1.9779988 -1.9778714 -1.9777168 -1.9774684 -1.9772015 -1.9770720 -1.9768835 -1.9766257 -1.9749219 -1.9744295 -1.9732931 -1.9728504 -0.4265134 -0.2667221 -0.1588151 -0.1359163 0.1668899 0.2444930 0.3140533 0.3441356 0.4009393 0.4670799 0.5093673 0.5328306 0.5451580 0.5461171 0.5813970 0.6090276 0.6093170 0.6140543 0.7469961 0.8152091 0.8762949 0.9578742 0.9642865 0.9658593 1.0979340 1.1196500 1.1713154 1.2523849 1.2937886 1.4099026 1.4175491 1.4665737 1.4983616 1.5326282 1.5657872 1.5827163 1.6091379 1.6521778 1.6924320 1.7141156 1.7574678 1.7676201 1.8125072 1.8307961 1.8452474 1.9362729 1.9382706 1.9593975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13739 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446572 -3.2446481 -3.2397241 -3.2397062 -3.2142429 -3.2142215 -1.9877495 -1.9874695 -1.9839576 -1.9835440 -1.9834305 -1.9834027 -1.9816102 -1.9813536 -1.9779991 -1.9778712 -1.9777171 -1.9774681 -1.9772013 -1.9770723 -1.9768834 -1.9766261 -1.9749225 -1.9744291 -1.9732931 -1.9728500 -0.4265966 -0.2664396 -0.1589855 -0.1359410 0.1668972 0.2443321 0.3145605 0.3439042 0.4009348 0.4666242 0.5093342 0.5328652 0.5451524 0.5461143 0.5814022 0.6090375 0.6093298 0.6140788 0.7469517 0.8150880 0.8769580 0.9582859 0.9644648 0.9659914 1.0979266 1.1196659 1.1703745 1.2523152 1.2936873 1.4103901 1.4177545 1.4665765 1.4982252 1.5326869 1.5657344 1.5825956 1.6090753 1.6518279 1.6923008 1.7135862 1.7569099 1.7681682 1.8126876 1.8304780 1.8454656 1.9355591 1.9377494 1.9590744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13626 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446572 -3.2446481 -3.2397241 -3.2397062 -3.2142429 -3.2142215 -1.9877497 -1.9874693 -1.9839580 -1.9835437 -1.9834305 -1.9834026 -1.9816104 -1.9813534 -1.9779994 -1.9778710 -1.9777173 -1.9774678 -1.9772011 -1.9770726 -1.9768834 -1.9766265 -1.9749232 -1.9744288 -1.9732932 -1.9728496 -0.4266792 -0.2661582 -0.1591558 -0.1359655 0.1669042 0.2441730 0.3150678 0.3436742 0.4009292 0.4661684 0.5093014 0.5328993 0.5451469 0.5461115 0.5814077 0.6090474 0.6093425 0.6141032 0.7469079 0.8149678 0.8776217 0.9586956 0.9646416 0.9661224 1.0979194 1.1196818 1.1694347 1.2522461 1.2935864 1.4108756 1.4179603 1.4665826 1.4980868 1.5327422 1.5656833 1.5824754 1.6090144 1.6514818 1.6921714 1.7130582 1.7563515 1.7687168 1.8128722 1.8301620 1.8456824 1.9348460 1.9372240 1.9587580 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13514 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252529 -3.2446575 -3.2446493 -3.2397248 -3.2397063 -3.2142434 -3.2142218 -1.9877499 -1.9874740 -1.9839639 -1.9835557 -1.9834310 -1.9834066 -1.9816208 -1.9813627 -1.9780020 -1.9778713 -1.9777434 -1.9775081 -1.9772009 -1.9770753 -1.9768842 -1.9766290 -1.9749279 -1.9744318 -1.9732939 -1.9728806 -0.4267611 -0.2658778 -0.1593261 -0.1359899 0.1669111 0.2440154 0.3155748 0.3434452 0.4009225 0.4657125 0.5092688 0.5329308 0.5451400 0.5461034 0.5814075 0.6090461 0.6093537 0.6141144 0.7468641 0.8148481 0.8782858 0.9591028 0.9648160 0.9662519 1.0979110 1.1196966 1.1684960 1.2521774 1.2934854 1.4113590 1.4181660 1.4665914 1.4979464 1.5327941 1.5656286 1.5823558 1.6089551 1.6511395 1.6920420 1.7125313 1.7557910 1.7692627 1.8130609 1.8298483 1.8458967 1.9341335 1.9366902 1.9584430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13401 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252529 -3.2446575 -3.2446493 -3.2397248 -3.2397062 -3.2142434 -3.2142218 -1.9877501 -1.9874738 -1.9839642 -1.9835554 -1.9834310 -1.9834066 -1.9816210 -1.9813625 -1.9780022 -1.9778711 -1.9777436 -1.9775079 -1.9772007 -1.9770757 -1.9768841 -1.9766294 -1.9749285 -1.9744314 -1.9732939 -1.9728802 -0.4268423 -0.2655984 -0.1594960 -0.1360141 0.1669178 0.2438601 0.3160824 0.3432177 0.4009149 0.4652564 0.5092365 0.5329639 0.5451345 0.5461006 0.5814135 0.6090558 0.6093663 0.6141385 0.7468211 0.8147297 0.8789504 0.9595086 0.9649897 0.9663809 1.0979041 1.1197122 1.1675586 1.2521094 1.2933854 1.4118401 1.4183728 1.4666042 1.4978042 1.5328426 1.5655810 1.5822367 1.6088977 1.6508011 1.6919161 1.7120063 1.7552315 1.7698124 1.8132537 1.8295367 1.8461107 1.9334219 1.9361568 1.9581394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2690.240 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13288 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252529 -3.2446575 -3.2446492 -3.2397248 -3.2397062 -3.2142434 -3.2142218 -1.9877503 -1.9874736 -1.9839646 -1.9835551 -1.9834310 -1.9834065 -1.9816212 -1.9813624 -1.9780025 -1.9778709 -1.9777439 -1.9775077 -1.9772005 -1.9770760 -1.9768840 -1.9766298 -1.9749291 -1.9744311 -1.9732940 -1.9728798 -0.4269229 -0.2653201 -0.1596656 -0.1360381 0.1669244 0.2437065 0.3165901 0.3429914 0.4009063 0.4648003 0.5092044 0.5329964 0.5451291 0.5460979 0.5814197 0.6090655 0.6093788 0.6141625 0.7467786 0.8146123 0.8796153 0.9599123 0.9651618 0.9665089 1.0978973 1.1197276 1.1666226 1.2520420 1.2932859 1.4123189 1.4185799 1.4666204 1.4976601 1.5328877 1.5655350 1.5821183 1.6088422 1.6504668 1.6917919 1.7114829 1.7546716 1.7703626 1.8134506 1.8292273 1.8463233 1.9327110 1.9356196 1.9578422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13176 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142434 -3.2142217 -1.9877505 -1.9874735 -1.9839649 -1.9835548 -1.9834309 -1.9834064 -1.9816214 -1.9813622 -1.9780027 -1.9778708 -1.9777441 -1.9775074 -1.9772003 -1.9770763 -1.9768839 -1.9766302 -1.9749297 -1.9744307 -1.9732940 -1.9728794 -0.4270028 -0.2650429 -0.1598351 -0.1360619 0.1669308 0.2435548 0.3170979 0.3427665 0.4008966 0.4643442 0.5091726 0.5330284 0.5451237 0.5460952 0.5814261 0.6090751 0.6093912 0.6141864 0.7467366 0.8144957 0.8802806 0.9603140 0.9653323 0.9666359 1.0978906 1.1197429 1.1656879 1.2519752 1.2931869 1.4127953 1.4187874 1.4666401 1.4975142 1.5329292 1.5654907 1.5820004 1.6087885 1.6501364 1.6916694 1.7109611 1.7541114 1.7709132 1.8136515 1.8289202 1.8465345 1.9320009 1.9350788 1.9575510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3074.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13063 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142434 -3.2142217 -1.9877507 -1.9874733 -1.9839653 -1.9835545 -1.9834309 -1.9834063 -1.9816216 -1.9813620 -1.9780029 -1.9778706 -1.9777444 -1.9775072 -1.9772001 -1.9770766 -1.9768838 -1.9766306 -1.9749303 -1.9744304 -1.9732941 -1.9728791 -0.4270820 -0.2647668 -0.1600044 -0.1360856 0.1669370 0.2434050 0.3176058 0.3425428 0.4008857 0.4638882 0.5091410 0.5330599 0.5451183 0.5460925 0.5814328 0.6090847 0.6094036 0.6142101 0.7466949 0.8143801 0.8809460 0.9607137 0.9655013 0.9667619 1.0978840 1.1197581 1.1647547 1.2519089 1.2930883 1.4132692 1.4189952 1.4666635 1.4973665 1.5329672 1.5654479 1.5818831 1.6087367 1.6498100 1.6915486 1.7104408 1.7535510 1.7714643 1.8138563 1.8286152 1.8467443 1.9312916 1.9345345 1.9572659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12950 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142435 -3.2142217 -1.9877509 -1.9874731 -1.9839657 -1.9835542 -1.9834309 -1.9834062 -1.9816218 -1.9813619 -1.9780032 -1.9778704 -1.9777446 -1.9775070 -1.9771999 -1.9770769 -1.9768838 -1.9766310 -1.9749309 -1.9744301 -1.9732941 -1.9728787 -0.4271605 -0.2644917 -0.1601734 -0.1361091 0.1669431 0.2432570 0.3181138 0.3423205 0.4008738 0.4634322 0.5091098 0.5330909 0.5451130 0.5460898 0.5814398 0.6090941 0.6094159 0.6142336 0.7466537 0.8142654 0.8816117 0.9611113 0.9656688 0.9668869 1.0978776 1.1197732 1.1638230 1.2518431 1.2929901 1.4137405 1.4192033 1.4666904 1.4972171 1.5330016 1.5654066 1.5817663 1.6086868 1.6494877 1.6914295 1.7099222 1.7529904 1.7720159 1.8140651 1.8283125 1.8469527 1.9305831 1.9339869 1.9569866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12838 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142435 -3.2142217 -1.9877511 -1.9874729 -1.9839660 -1.9835539 -1.9834309 -1.9834061 -1.9816220 -1.9813617 -1.9780034 -1.9778703 -1.9777448 -1.9775067 -1.9771997 -1.9770773 -1.9768837 -1.9766314 -1.9749315 -1.9744297 -1.9732942 -1.9728783 -0.4272384 -0.2642178 -0.1603421 -0.1361324 0.1669490 0.2431108 0.3186218 0.3420995 0.4008608 0.4629763 0.5090787 0.5331214 0.5451077 0.5460871 0.5814469 0.6091036 0.6094282 0.6142570 0.7466130 0.8141516 0.8822775 0.9615069 0.9658347 0.9670108 1.0978713 1.1197881 1.1628929 1.2517780 1.2928924 1.4142091 1.4194117 1.4667211 1.4970660 1.5330323 1.5653668 1.5816503 1.6086389 1.6491696 1.6913121 1.7094052 1.7524298 1.7725679 1.8142778 1.8280119 1.8471596 1.9298754 1.9334361 1.9567129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3074.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12725 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142435 -3.2142217 -1.9877513 -1.9874727 -1.9839664 -1.9835536 -1.9834308 -1.9834061 -1.9816222 -1.9813615 -1.9780037 -1.9778701 -1.9777451 -1.9775065 -1.9771995 -1.9770776 -1.9768836 -1.9766318 -1.9749321 -1.9744294 -1.9732942 -1.9728780 -0.4273156 -0.2639451 -0.1605106 -0.1361556 0.1669547 0.2429664 0.3191300 0.3418799 0.4008466 0.4625206 0.5090480 0.5331514 0.5451025 0.5460845 0.5814542 0.6091129 0.6094404 0.6142803 0.7465727 0.8140387 0.8829433 0.9619003 0.9659990 0.9671337 1.0978651 1.1198029 1.1619644 1.2517134 1.2927952 1.4146750 1.4196203 1.4667555 1.4969133 1.5330593 1.5653284 1.5815348 1.6085929 1.6488556 1.6911963 1.7088900 1.7518692 1.7731204 1.8144943 1.8277137 1.8473652 1.9291685 1.9328824 1.9564449 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12613 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142435 -3.2142217 -1.9877515 -1.9874726 -1.9839667 -1.9835533 -1.9834308 -1.9834060 -1.9816224 -1.9813614 -1.9780039 -1.9778699 -1.9777453 -1.9775063 -1.9771992 -1.9770779 -1.9768835 -1.9766322 -1.9749327 -1.9744290 -1.9732943 -1.9728776 -0.4273921 -0.2636735 -0.1606787 -0.1361785 0.1669602 0.2428238 0.3196381 0.3416616 0.4008313 0.4620652 0.5090175 0.5331810 0.5450973 0.5460818 0.5814617 0.6091222 0.6094525 0.6143034 0.7465328 0.8139268 0.8836092 0.9622917 0.9661618 0.9672556 1.0978590 1.1198175 1.1610377 1.2516494 1.2926984 1.4151380 1.4198292 1.4667938 1.4967590 1.5330825 1.5652914 1.5814199 1.6085489 1.6485458 1.6910822 1.7083764 1.7513087 1.7736732 1.8147147 1.8274176 1.8475692 1.9284625 1.9323257 1.9561822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12500 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142435 -3.2142217 -1.9877516 -1.9874724 -1.9839670 -1.9835530 -1.9834308 -1.9834059 -1.9816226 -1.9813612 -1.9780042 -1.9778698 -1.9777455 -1.9775061 -1.9771990 -1.9770782 -1.9768834 -1.9766326 -1.9749332 -1.9744287 -1.9732943 -1.9728773 -0.4274679 -0.2634031 -0.1608466 -0.1362013 0.1669656 0.2426831 0.3201463 0.3414446 0.4008147 0.4616100 0.5089872 0.5332100 0.5450921 0.5460792 0.5814694 0.6091315 0.6094646 0.6143264 0.7464934 0.8138157 0.8842750 0.9626809 0.9663231 0.9673765 1.0978530 1.1198321 1.1601127 1.2515859 1.2926021 1.4155980 1.4200383 1.4668360 1.4966032 1.5331019 1.5652557 1.5813057 1.6085069 1.6482402 1.6909697 1.7078645 1.7507483 1.7742265 1.8149388 1.8271238 1.8477719 1.9277574 1.9317664 1.9559248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2690.240 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12387 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397061 -3.2142435 -3.2142216 -1.9877518 -1.9874722 -1.9839674 -1.9835528 -1.9834308 -1.9834058 -1.9816227 -1.9813611 -1.9780044 -1.9778696 -1.9777457 -1.9775058 -1.9771988 -1.9770785 -1.9768833 -1.9766329 -1.9749338 -1.9744284 -1.9732943 -1.9728769 -0.4275431 -0.2631339 -0.1610142 -0.1362239 0.1669708 0.2425441 0.3206545 0.3412291 0.4007970 0.4611552 0.5089572 0.5332386 0.5450870 0.5460766 0.5814773 0.6091406 0.6094765 0.6143492 0.7464544 0.8137056 0.8849406 0.9630680 0.9664829 0.9674963 1.0978472 1.1198465 1.1591896 1.2515230 1.2925063 1.4160550 1.4202475 1.4668822 1.4964459 1.5331175 1.5652212 1.5811921 1.6084670 1.6479389 1.6908589 1.7073544 1.7501882 1.7747802 1.8151667 1.8268323 1.8479730 1.9270531 1.9312045 1.9556725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3074.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12275 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397061 -3.2142435 -3.2142216 -1.9877520 -1.9874720 -1.9839677 -1.9835525 -1.9834307 -1.9834057 -1.9816229 -1.9813609 -1.9780046 -1.9778694 -1.9777459 -1.9775056 -1.9771986 -1.9770789 -1.9768832 -1.9766333 -1.9749344 -1.9744280 -1.9732944 -1.9728766 -0.4276176 -0.2628659 -0.1611814 -0.1362464 0.1669758 0.2424069 0.3211627 0.3410149 0.4007781 0.4607008 0.5089275 0.5332668 0.5450819 0.5460741 0.5814854 0.6091497 0.6094884 0.6143718 0.7464158 0.8135965 0.8856061 0.9634529 0.9666411 0.9676151 1.0978415 1.1198607 1.1582685 1.2514607 1.2924110 1.4165088 1.4204569 1.4669324 1.4962871 1.5331292 1.5651880 1.5810792 1.6084291 1.6476419 1.6907496 1.7068461 1.7496285 1.7753343 1.8153982 1.8265430 1.8481727 1.9263497 1.9306402 1.9554252 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12162 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397061 -3.2142436 -3.2142216 -1.9877522 -1.9874719 -1.9839680 -1.9835522 -1.9834307 -1.9834057 -1.9816231 -1.9813607 -1.9780049 -1.9778693 -1.9777462 -1.9775054 -1.9771984 -1.9770792 -1.9768831 -1.9766337 -1.9749349 -1.9744277 -1.9732944 -1.9728762 -0.4276914 -0.2625992 -0.1613482 -0.1362686 0.1669807 0.2422715 0.3216709 0.3408021 0.4007579 0.4602467 0.5088981 0.5332945 0.5450768 0.5460715 0.5814936 0.6091587 0.6095003 0.6143943 0.7463777 0.8134882 0.8862713 0.9638357 0.9667977 0.9677329 1.0978359 1.1198749 1.1573493 1.2513989 1.2923161 1.4169594 1.4206664 1.4669868 1.4961270 1.5331370 1.5651560 1.5809669 1.6083934 1.6473493 1.6906419 1.7063396 1.7490691 1.7758888 1.8156335 1.8262560 1.8483710 1.9256473 1.9300736 1.9551828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3074.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12050 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397061 -3.2142436 -3.2142216 -1.9877523 -1.9874717 -1.9839684 -1.9835519 -1.9834307 -1.9834056 -1.9816233 -1.9813606 -1.9780051 -1.9778691 -1.9777464 -1.9775052 -1.9771982 -1.9770795 -1.9768830 -1.9766341 -1.9749355 -1.9744274 -1.9732944 -1.9728759 -0.4277646 -0.2623337 -0.1615147 -0.1362907 0.1669853 0.2421379 0.3221790 0.3405908 0.4007364 0.4597932 0.5088689 0.5333217 0.5450718 0.5460690 0.5815019 0.6091677 0.6095120 0.6144167 0.7463399 0.8133810 0.8869361 0.9642162 0.9669529 0.9678496 1.0978304 1.1198889 1.1564322 1.2513377 1.2922217 1.4174067 1.4208760 1.4670453 1.4959655 1.5331408 1.5651250 1.5808554 1.6083597 1.6470610 1.6905358 1.7058350 1.7485103 1.7764436 1.8158723 1.8259713 1.8485677 1.9249457 1.9295050 1.9549451 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11937 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397061 -3.2142436 -3.2142216 -1.9877525 -1.9874715 -1.9839687 -1.9835516 -1.9834306 -1.9834055 -1.9816234 -1.9813604 -1.9780053 -1.9778690 -1.9777466 -1.9775050 -1.9771980 -1.9770798 -1.9768829 -1.9766345 -1.9749360 -1.9744270 -1.9732945 -1.9728755 -0.4278371 -0.2620694 -0.1616808 -0.1363126 0.1669898 0.2420061 0.3226871 0.3403808 0.4007137 0.4593402 0.5088399 0.5333485 0.5450668 0.5460665 0.5815104 0.6091766 0.6095237 0.6144388 0.7463026 0.8132746 0.8876006 0.9645946 0.9671065 0.9679653 1.0978250 1.1199027 1.1555172 1.2512771 1.2921278 1.4178505 1.4210856 1.4671081 1.4958027 1.5331406 1.5650952 1.5807444 1.6083282 1.6467772 1.6904313 1.7053323 1.7479520 1.7769988 1.8161148 1.8256889 1.8487630 1.9242451 1.9289343 1.9547121 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11824 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397250 -3.2397061 -3.2142436 -3.2142216 -1.9877527 -1.9874714 -1.9839690 -1.9835514 -1.9834306 -1.9834054 -1.9816236 -1.9813603 -1.9780056 -1.9778688 -1.9777468 -1.9775048 -1.9771978 -1.9770801 -1.9768828 -1.9766348 -1.9749366 -1.9744267 -1.9732945 -1.9728752 -0.4279089 -0.2618065 -0.1618465 -0.1363343 0.1669941 0.2418760 0.3231952 0.3401723 0.4006897 0.4588878 0.5088113 0.5333749 0.5450619 0.5460640 0.5815191 0.6091854 0.6095353 0.6144609 0.7462658 0.8131692 0.8882646 0.9649707 0.9672586 0.9680800 1.0978197 1.1199165 1.1546044 1.2512171 1.2920344 1.4182908 1.4212953 1.4671752 1.4956386 1.5331363 1.5650663 1.5806342 1.6082988 1.6464978 1.6903284 1.7048315 1.7473944 1.7775543 1.8163607 1.8254088 1.8489567 1.9235455 1.9283619 1.9544835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11712 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397250 -3.2397061 -3.2142436 -3.2142216 -1.9877529 -1.9874712 -1.9839693 -1.9835511 -1.9834306 -1.9834053 -1.9816238 -1.9813601 -1.9780058 -1.9778687 -1.9777470 -1.9775045 -1.9771976 -1.9770804 -1.9768827 -1.9766352 -1.9749371 -1.9744264 -1.9732945 -1.9728748 -0.4279800 -0.2615448 -0.1620117 -0.1363559 0.1669983 0.2417477 0.3237031 0.3399653 0.4006643 0.4584360 0.5087829 0.5334008 0.5450570 0.5460616 0.5815279 0.6091942 0.6095468 0.6144827 0.7462293 0.8130647 0.8889281 0.9653447 0.9674091 0.9681936 1.0978145 1.1199301 1.1536939 1.2511576 1.2919414 1.4187274 1.4215050 1.4672467 1.4954734 1.5331279 1.5650385 1.5805247 1.6082717 1.6462229 1.6902269 1.7043326 1.7468375 1.7781101 1.8166102 1.8251310 1.8491490 1.9228468 1.9277877 1.9542593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11599 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252527 -3.2446575 -3.2446492 -3.2397250 -3.2397061 -3.2142436 -3.2142215 -1.9877530 -1.9874710 -1.9839697 -1.9835508 -1.9834305 -1.9834053 -1.9816239 -1.9813599 -1.9780060 -1.9778685 -1.9777472 -1.9775043 -1.9771974 -1.9770807 -1.9768826 -1.9766356 -1.9749377 -1.9744261 -1.9732945 -1.9728745 -0.4280504 -0.2612845 -0.1621765 -0.1363772 0.1670022 0.2416211 0.3242110 0.3397597 0.4006375 0.4579850 0.5087547 0.5334263 0.5450521 0.5460591 0.5815367 0.6092029 0.6095583 0.6145044 0.7461933 0.8129611 0.8895910 0.9657163 0.9675582 0.9683062 1.0978095 1.1199436 1.1527858 1.2510987 1.2918490 1.4191603 1.4217146 1.4673227 1.4953070 1.5331155 1.5650115 1.5804159 1.6082467 1.6459525 1.6901270 1.7038357 1.7462814 1.7786663 1.8168632 1.8248555 1.8493398 1.9221492 1.9272119 1.9540393 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11486 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252527 -3.2446575 -3.2446492 -3.2397250 -3.2397061 -3.2142436 -3.2142215 -1.9877532 -1.9874708 -1.9839700 -1.9835506 -1.9834305 -1.9834052 -1.9816241 -1.9813598 -1.9780062 -1.9778684 -1.9777474 -1.9775041 -1.9771972 -1.9770810 -1.9768825 -1.9766359 -1.9749382 -1.9744257 -1.9732946 -1.9728742 -0.4281202 -0.2610255 -0.1623409 -0.1363984 0.1670060 0.2414963 0.3247187 0.3395556 0.4006094 0.4575346 0.5087268 0.5334514 0.5450473 0.5460567 0.5815458 0.6092115 0.6095697 0.6145260 0.7461576 0.8128585 0.8902532 0.9660857 0.9677057 0.9684177 1.0978045 1.1199569 1.1518801 1.2510403 1.2917571 1.4195893 1.4219242 1.4674032 1.4951395 1.5330988 1.5649855 1.5803077 1.6082239 1.6456867 1.6900287 1.7033408 1.7457262 1.7792227 1.8171195 1.8245823 1.8495290 1.9214525 1.9266347 1.9538235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3074.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11374 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252527 -3.2446576 -3.2446492 -3.2397250 -3.2397060 -3.2142437 -3.2142215 -1.9877534 -1.9874707 -1.9839703 -1.9835503 -1.9834305 -1.9834051 -1.9816242 -1.9813596 -1.9780065 -1.9778682 -1.9777476 -1.9775039 -1.9771969 -1.9770813 -1.9768824 -1.9766363 -1.9749387 -1.9744254 -1.9732946 -1.9728738 -0.4281893 -0.2607679 -0.1625048 -0.1364194 0.1670097 0.2413732 0.3252264 0.3393529 0.4005799 0.4570852 0.5086992 0.5334761 0.5450425 0.5460543 0.5815549 0.6092201 0.6095810 0.6145473 0.7461224 0.8127568 0.8909147 0.9664529 0.9678517 0.9685282 1.0977997 1.1199701 1.1509770 1.2509825 1.2916656 1.4200145 1.4221336 1.4674883 1.4949710 1.5330780 1.5649603 1.5802004 1.6082034 1.6454254 1.6899318 1.7028480 1.7451720 1.7797794 1.8173793 1.8243115 1.8497167 1.9207569 1.9260562 1.9536118 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11261 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252527 -3.2446576 -3.2446492 -3.2397250 -3.2397060 -3.2142437 -3.2142215 -1.9877535 -1.9874705 -1.9839706 -1.9835501 -1.9834305 -1.9834050 -1.9816244 -1.9813595 -1.9780067 -1.9778681 -1.9777478 -1.9775037 -1.9771967 -1.9770816 -1.9768823 -1.9766367 -1.9749393 -1.9744251 -1.9732946 -1.9728735 -0.4282578 -0.2605116 -0.1626681 -0.1364402 0.1670131 0.2412518 0.3257338 0.3391518 0.4005489 0.4566365 0.5086719 0.5335004 0.5450377 0.5460519 0.5815641 0.6092285 0.6095922 0.6145686 0.7460876 0.8126561 0.8915753 0.9668177 0.9679962 0.9686377 1.0977949 1.1199832 1.1500764 1.2509253 1.2915747 1.4204356 1.4223430 1.4675781 1.4948015 1.5330529 1.5649359 1.5800937 1.6081851 1.6451687 1.6898364 1.7023573 1.7446189 1.7803363 1.8176423 1.8240429 1.8499029 1.9200623 1.9254765 1.9534039 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11149 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252527 -3.2446576 -3.2446492 -3.2397250 -3.2397060 -3.2142437 -3.2142215 -1.9877537 -1.9874703 -1.9839709 -1.9835498 -1.9834304 -1.9834049 -1.9816245 -1.9813593 -1.9780069 -1.9778679 -1.9777480 -1.9775035 -1.9771965 -1.9770819 -1.9768822 -1.9766370 -1.9749398 -1.9744248 -1.9732946 -1.9728732 -0.4283255 -0.2602568 -0.1628310 -0.1364608 0.1670164 0.2411321 0.3262411 0.3389522 0.4005165 0.4561888 0.5086448 0.5335243 0.5450330 0.5460495 0.5815734 0.6092370 0.6096033 0.6145896 0.7460532 0.8125563 0.8922350 0.9671802 0.9681391 0.9687461 1.0977903 1.1199962 1.1491784 1.2508686 1.2914843 1.4208525 1.4225522 1.4676726 1.4946310 1.5330235 1.5649122 1.5799878 1.6081691 1.6449166 1.6897425 1.7018686 1.7440669 1.7808935 1.8179087 1.8237768 1.8500875 1.9193689 1.9248956 1.9532000 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11036 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252527 -3.2446574 -3.2446481 -3.2397247 -3.2397059 -3.2142436 -3.2142214 -1.9877522 -1.9874482 -1.9839603 -1.9835465 -1.9834304 -1.9833858 -1.9815992 -1.9813323 -1.9779933 -1.9778625 -1.9777424 -1.9775013 -1.9771947 -1.9770716 -1.9768815 -1.9766285 -1.9749402 -1.9744243 -1.9732931 -1.9728728 -0.4283926 -0.2600032 -0.1629932 -0.1364812 0.1670196 0.2410141 0.3267482 0.3387540 0.4004828 0.4557422 0.5086243 0.5335501 0.5450306 0.5460557 0.5815843 0.6092512 0.6096149 0.6146143 0.7460195 0.8124576 0.8928946 0.9675406 0.9682806 0.9688539 1.0977861 1.1200093 1.1482833 1.2508137 1.2913959 1.4212659 1.4227649 1.4677739 1.4944597 1.5329905 1.5648893 1.5798855 1.6081557 1.6446710 1.6896510 1.7013885 1.7435183 1.7814558 1.8181785 1.8235157 1.8502861 1.9186772 1.9243175 1.9530075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10923 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252526 -3.2446574 -3.2446481 -3.2397247 -3.2397059 -3.2142436 -3.2142214 -1.9877524 -1.9874481 -1.9839606 -1.9835462 -1.9834303 -1.9833857 -1.9815994 -1.9813322 -1.9779935 -1.9778623 -1.9777426 -1.9775011 -1.9771945 -1.9770719 -1.9768814 -1.9766289 -1.9749407 -1.9744240 -1.9732931 -1.9728725 -0.4284590 -0.2597512 -0.1631550 -0.1365015 0.1670225 0.2408978 0.3272551 0.3385575 0.4004474 0.4552965 0.5085978 0.5335732 0.5450260 0.5460533 0.5815938 0.6092595 0.6096259 0.6146350 0.7459859 0.8123597 0.8935523 0.9678984 0.9684205 0.9689602 1.0977816 1.1200220 1.1473909 1.2507582 1.2913066 1.4216743 1.4229737 1.4678780 1.4942875 1.5329525 1.5648670 1.5797810 1.6081443 1.6444282 1.6895600 1.7009042 1.7429688 1.7820134 1.8184514 1.8232542 1.8504676 1.9179859 1.9237349 1.9528108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10811 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252526 -3.2446574 -3.2446481 -3.2397247 -3.2397057 -3.2142430 -3.2142214 -1.9877496 -1.9874480 -1.9839609 -1.9835459 -1.9834303 -1.9833855 -1.9815996 -1.9813320 -1.9779936 -1.9778622 -1.9777428 -1.9775009 -1.9771944 -1.9770695 -1.9768748 -1.9766293 -1.9749412 -1.9743909 -1.9732931 -1.9728721 -0.4285247 -0.2595007 -0.1633162 -0.1365215 0.1670253 0.2407833 0.3277618 0.3383625 0.4004104 0.4548520 0.5085735 0.5335960 0.5450214 0.5460510 0.5816034 0.6092677 0.6096406 0.6146555 0.7459527 0.8122628 0.8942088 0.9682539 0.9685591 0.9690655 1.0977773 1.1200346 1.1465014 1.2507036 1.2912178 1.4220790 1.4231823 1.4679872 1.4941145 1.5329103 1.5648453 1.5796774 1.6081351 1.6441902 1.6894704 1.7004221 1.7424207 1.7825712 1.8187274 1.8229951 1.8506483 1.9172958 1.9231515 1.9526178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4511.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10698 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446574 -3.2446481 -3.2397247 -3.2397057 -3.2142430 -3.2142214 -1.9877498 -1.9874480 -1.9839612 -1.9835456 -1.9834303 -1.9833854 -1.9815998 -1.9813319 -1.9779938 -1.9778621 -1.9777430 -1.9775007 -1.9771942 -1.9770698 -1.9768747 -1.9766297 -1.9749417 -1.9743907 -1.9732931 -1.9728718 -0.4285897 -0.2592517 -0.1634768 -0.1365414 0.1670279 0.2406703 0.3282682 0.3381690 0.4003719 0.4544087 0.5085475 0.5336183 0.5450168 0.5460487 0.5816130 0.6092759 0.6096514 0.6146759 0.7459200 0.8121668 0.8948642 0.9686070 0.9686961 0.9691697 1.0977730 1.1200470 1.1456149 1.2506492 1.2911295 1.4224785 1.4233907 1.4681013 1.4939408 1.5328636 1.5648241 1.5795745 1.6081283 1.6439568 1.6893823 1.6999423 1.7418740 1.7831291 1.8190065 1.8227384 1.8508266 1.9166068 1.9225675 1.9524282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4511.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10586 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446574 -3.2446481 -3.2397247 -3.2397057 -3.2142430 -3.2142214 -1.9877499 -1.9874479 -1.9839615 -1.9835454 -1.9834302 -1.9833854 -1.9815999 -1.9813317 -1.9779939 -1.9778619 -1.9777433 -1.9775005 -1.9771940 -1.9770700 -1.9768747 -1.9766300 -1.9749422 -1.9743904 -1.9732931 -1.9728715 -0.4286541 -0.2590041 -0.1636368 -0.1365611 0.1670303 0.2405591 0.3287744 0.3379770 0.4003317 0.4539665 0.5085217 0.5336403 0.5450123 0.5460464 0.5816227 0.6092839 0.6096621 0.6146961 0.7458876 0.8120718 0.8955182 0.9688315 0.9689578 0.9692729 1.0977689 1.1200593 1.1447315 1.2505954 1.2910418 1.4228734 1.4235987 1.4682203 1.4937664 1.5328125 1.5648036 1.5794724 1.6081237 1.6437281 1.6892956 1.6994647 1.7413289 1.7836872 1.8192888 1.8224841 1.8510034 1.9159190 1.9219828 1.9522420 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10473 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446574 -3.2446481 -3.2397247 -3.2397057 -3.2142430 -3.2142214 -1.9877501 -1.9874478 -1.9839618 -1.9835451 -1.9834302 -1.9833853 -1.9816001 -1.9813316 -1.9779941 -1.9778618 -1.9777435 -1.9775003 -1.9771938 -1.9770703 -1.9768746 -1.9766304 -1.9749427 -1.9743902 -1.9732931 -1.9728712 -0.4287178 -0.2587581 -0.1637962 -0.1365806 0.1670326 0.2404495 0.3292802 0.3377867 0.4002899 0.4535257 0.5084962 0.5336618 0.5450079 0.5460442 0.5816324 0.6092919 0.6096727 0.6147162 0.7458556 0.8119778 0.8961709 0.9689654 0.9693061 0.9693750 1.0977648 1.1200715 1.1438512 1.2505421 1.2909547 1.4232636 1.4238065 1.4683445 1.4935914 1.5327570 1.5647835 1.5793711 1.6081215 1.6435041 1.6892103 1.6989895 1.7407854 1.7842454 1.8195740 1.8222321 1.8511786 1.9152324 1.9213978 1.9520592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10360 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397247 -3.2397056 -3.2142430 -3.2142213 -1.9877503 -1.9874477 -1.9839620 -1.9835448 -1.9834301 -1.9833852 -1.9816003 -1.9813315 -1.9779943 -1.9778617 -1.9777437 -1.9775001 -1.9771936 -1.9770706 -1.9768746 -1.9766307 -1.9749432 -1.9743900 -1.9732931 -1.9728709 -0.4287808 -0.2585136 -0.1639550 -0.1365999 0.1670347 0.2403415 0.3297858 0.3375979 0.4002465 0.4530863 0.5084710 0.5336831 0.5450034 0.5460419 0.5816422 0.6092998 0.6096832 0.6147360 0.7458240 0.8118846 0.8968221 0.9690978 0.9694760 0.9696520 1.0977608 1.1200835 1.1429741 1.2504895 1.2908681 1.4236491 1.4240138 1.4684738 1.4934158 1.5326970 1.5647638 1.5792706 1.6081216 1.6432849 1.6891263 1.6985166 1.7402435 1.7848037 1.8198623 1.8219826 1.8513522 1.9145471 1.9208123 1.9518796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10248 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397247 -3.2397056 -3.2142430 -3.2142213 -1.9877504 -1.9874476 -1.9839623 -1.9835446 -1.9834301 -1.9833852 -1.9816005 -1.9813313 -1.9779944 -1.9778616 -1.9777439 -1.9774999 -1.9771934 -1.9770709 -1.9768745 -1.9766311 -1.9749437 -1.9743897 -1.9732931 -1.9728706 -0.4288432 -0.2582707 -0.1641130 -0.1366190 0.1670367 0.2402352 0.3302910 0.3374108 0.4002013 0.4526483 0.5084460 0.5337039 0.5449991 0.5460397 0.5816521 0.6093077 0.6096937 0.6147557 0.7457928 0.8117925 0.8974717 0.9692286 0.9695760 0.9699955 1.0977570 1.1200954 1.1421004 1.2504374 1.2907821 1.4240297 1.4242208 1.4686084 1.4932397 1.5326325 1.5647446 1.5791709 1.6081240 1.6430703 1.6890437 1.6980462 1.7397035 1.7853620 1.8201535 1.8217355 1.8515242 1.9138630 1.9202266 1.9517032 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4511.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10135 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397247 -3.2397056 -3.2142430 -3.2142213 -1.9877506 -1.9874475 -1.9839626 -1.9835443 -1.9834301 -1.9833851 -1.9816007 -1.9813312 -1.9779946 -1.9778614 -1.9777441 -1.9774997 -1.9771932 -1.9770712 -1.9768744 -1.9766315 -1.9749442 -1.9743895 -1.9732931 -1.9728703 -0.4289048 -0.2580294 -0.1642704 -0.1366379 0.1670385 0.2401305 0.3307958 0.3372252 0.4001544 0.4522119 0.5084213 0.5337245 0.5449947 0.5460375 0.5816619 0.6093154 0.6097040 0.6147752 0.7457621 0.8117013 0.8981197 0.9693580 0.9696749 0.9703365 1.0977532 1.1201072 1.1412301 1.2503858 1.2906967 1.4244053 1.4244274 1.4687481 1.4930631 1.5325636 1.5647258 1.5790720 1.6081287 1.6428606 1.6889625 1.6975781 1.7391653 1.7859205 1.8204477 1.8214908 1.8516946 1.9131802 1.9196406 1.9515299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10023 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397247 -3.2397056 -3.2142431 -3.2142213 -1.9877508 -1.9874474 -1.9839628 -1.9835440 -1.9834300 -1.9833850 -1.9816008 -1.9813310 -1.9779947 -1.9778613 -1.9777443 -1.9774995 -1.9771930 -1.9770714 -1.9768744 -1.9766318 -1.9749447 -1.9743893 -1.9732931 -1.9728700 -0.4289658 -0.2577897 -0.1644270 -0.1366567 0.1670401 0.2400274 0.3313002 0.3370413 0.4001058 0.4517770 0.5083969 0.5337446 0.5449904 0.5460354 0.5816718 0.6093231 0.6097143 0.6147945 0.7457317 0.8116111 0.8987659 0.9694859 0.9697728 0.9706750 1.0977495 1.1201189 1.1403632 1.2503349 1.2906118 1.4246335 1.4247759 1.4688932 1.4928861 1.5324901 1.5647073 1.5789740 1.6081358 1.6426556 1.6888827 1.6971126 1.7386291 1.7864789 1.8207447 1.8212485 1.8518634 1.9124986 1.9190546 1.9513596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2631.844 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09910 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142213 -1.9877509 -1.9874473 -1.9839631 -1.9835438 -1.9834300 -1.9833850 -1.9816010 -1.9813309 -1.9779949 -1.9778612 -1.9777444 -1.9774993 -1.9771928 -1.9770717 -1.9768743 -1.9766322 -1.9749451 -1.9743890 -1.9732931 -1.9728697 -0.4290262 -0.2575516 -0.1645830 -0.1366752 0.1670416 0.2399259 0.3318043 0.3368590 0.4000554 0.4513437 0.5083727 0.5337644 0.5449862 0.5460332 0.5816818 0.6093307 0.6097244 0.6148136 0.7457016 0.8115218 0.8994104 0.9696124 0.9698696 0.9710111 1.0977459 1.1201304 1.1395000 1.2502845 1.2905276 1.4248391 1.4251414 1.4690435 1.4927087 1.5324122 1.5646891 1.5788767 1.6081451 1.6424553 1.6888041 1.6966496 1.7380949 1.7870373 1.8210087 1.8210445 1.8520305 1.9118185 1.9184686 1.9511924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09797 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142213 -1.9877511 -1.9874472 -1.9839634 -1.9835435 -1.9834300 -1.9833849 -1.9816012 -1.9813307 -1.9779950 -1.9778611 -1.9777446 -1.9774991 -1.9771927 -1.9770720 -1.9768743 -1.9766325 -1.9749456 -1.9743888 -1.9732931 -1.9728694 -0.4290858 -0.2573152 -0.1647381 -0.1366936 0.1670429 0.2398260 0.3323079 0.3366783 0.4000031 0.4509122 0.5083488 0.5337839 0.5449819 0.5460311 0.5816917 0.6093383 0.6097345 0.6148326 0.7456720 0.8114335 0.9000529 0.9697373 0.9699654 0.9713447 1.0977424 1.1201418 1.1386404 1.2502346 1.2904440 1.4250443 1.4255017 1.4691992 1.4925310 1.5323297 1.5646712 1.5787803 1.6081568 1.6422598 1.6887269 1.6961891 1.7375628 1.7875958 1.8207713 1.8213471 1.8521960 1.9111397 1.9178826 1.9510281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09685 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142213 -1.9877512 -1.9874471 -1.9839636 -1.9835433 -1.9834299 -1.9833848 -1.9816014 -1.9813306 -1.9779952 -1.9778609 -1.9777448 -1.9774989 -1.9771925 -1.9770723 -1.9768742 -1.9766328 -1.9749461 -1.9743886 -1.9732930 -1.9728691 -0.4291447 -0.2570804 -0.1648925 -0.1367117 0.1670441 0.2397277 0.3328110 0.3364993 0.3999490 0.4504824 0.5083252 0.5338031 0.5449778 0.5460290 0.5817017 0.6093457 0.6097445 0.6148514 0.7456428 0.8113462 0.9006935 0.9698607 0.9700601 0.9716757 1.0977389 1.1201530 1.1377846 1.2501854 1.2903609 1.4252488 1.4258567 1.4693603 1.4923531 1.5322427 1.5646536 1.5786848 1.6081708 1.6420690 1.6886510 1.6957312 1.7370329 1.7881541 1.8205363 1.8216525 1.8523599 1.9104622 1.9172968 1.9508666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09572 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142213 -1.9877514 -1.9874470 -1.9839639 -1.9835430 -1.9834299 -1.9833848 -1.9816015 -1.9813305 -1.9779953 -1.9778608 -1.9777450 -1.9774987 -1.9771923 -1.9770725 -1.9768741 -1.9766332 -1.9749465 -1.9743883 -1.9732930 -1.9728688 -0.4292030 -0.2568474 -0.1650461 -0.1367297 0.1670451 0.2396310 0.3333136 0.3363220 0.3998930 0.4500546 0.5083018 0.5338219 0.5449736 0.5460269 0.5817116 0.6093531 0.6097544 0.6148700 0.7456139 0.8112598 0.9013319 0.9699826 0.9701537 0.9720043 1.0977356 1.1201642 1.1369327 1.2501367 1.2902785 1.4254528 1.4262065 1.4695268 1.4921749 1.5321512 1.5646362 1.5785901 1.6081871 1.6418830 1.6885764 1.6952760 1.7365053 1.7887124 1.8203039 1.8219605 1.8525221 1.9097862 1.9167112 1.9507079 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09459 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142212 -1.9877515 -1.9874469 -1.9839641 -1.9835428 -1.9834299 -1.9833847 -1.9816017 -1.9813303 -1.9779955 -1.9778607 -1.9777452 -1.9774985 -1.9771921 -1.9770728 -1.9768741 -1.9766335 -1.9749470 -1.9743881 -1.9732930 -1.9728685 -0.4292606 -0.2566161 -0.1651989 -0.1367475 0.1670460 0.2395358 0.3338157 0.3361464 0.3998350 0.4496286 0.5082787 0.5338404 0.5449696 0.5460249 0.5817216 0.6093604 0.6097642 0.6148884 0.7455855 0.8111744 0.9019681 0.9701031 0.9702462 0.9723303 1.0977323 1.1201752 1.1360847 1.2500886 1.2901967 1.4256562 1.4265508 1.4696988 1.4919966 1.5320551 1.5646189 1.5784963 1.6082056 1.6417017 1.6885031 1.6948235 1.7359800 1.7892706 1.8200738 1.8222711 1.8526827 1.9091117 1.9161260 1.9505521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4511.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09347 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142212 -1.9877517 -1.9874468 -1.9839644 -1.9835426 -1.9834298 -1.9833846 -1.9816018 -1.9813302 -1.9779956 -1.9778606 -1.9777454 -1.9774984 -1.9771919 -1.9770731 -1.9768740 -1.9766339 -1.9749474 -1.9743879 -1.9732930 -1.9728683 -0.4293176 -0.2563865 -0.1653509 -0.1367650 0.1670467 0.2394422 0.3343173 0.3359725 0.3997751 0.4492047 0.5082559 0.5338585 0.5449655 0.5460229 0.5817316 0.6093677 0.6097739 0.6149066 0.7455574 0.8110900 0.9026021 0.9702220 0.9703377 0.9726537 1.0977291 1.1201860 1.1352408 1.2500410 1.2901156 1.4258589 1.4268898 1.4698762 1.4918182 1.5319544 1.5646019 1.5784033 1.6082264 1.6415252 1.6884310 1.6943737 1.7354572 1.7898286 1.8198463 1.8225843 1.8528416 1.9084386 1.9155411 1.9503989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09234 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142212 -1.9877518 -1.9874467 -1.9839646 -1.9835423 -1.9834298 -1.9833846 -1.9816020 -1.9813301 -1.9779958 -1.9778605 -1.9777455 -1.9774982 -1.9771917 -1.9770733 -1.9768740 -1.9766342 -1.9749478 -1.9743877 -1.9732930 -1.9728680 -0.4293738 -0.2561586 -0.1655019 -0.1367824 0.1670473 0.2393501 0.3348183 0.3358002 0.3997131 0.4487829 0.5082333 0.5338764 0.5449615 0.5460208 0.5817416 0.6093748 0.6097835 0.6149247 0.7455297 0.8110065 0.9032336 0.9703395 0.9704282 0.9729746 1.0977260 1.1201968 1.1344010 1.2499940 1.2900351 1.4260610 1.4272232 1.4700590 1.4916398 1.5318492 1.5645850 1.5783113 1.6082495 1.6413534 1.6883602 1.6939266 1.7349369 1.7903864 1.8196212 1.8229001 1.8529989 1.9077671 1.9149567 1.9502484 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09122 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142212 -1.9877520 -1.9874466 -1.9839648 -1.9835421 -1.9834298 -1.9833845 -1.9816022 -1.9813299 -1.9779959 -1.9778604 -1.9777457 -1.9774980 -1.9771916 -1.9770736 -1.9768739 -1.9766345 -1.9749483 -1.9743875 -1.9732930 -1.9728677 -0.4294294 -0.2559326 -0.1656521 -0.1367996 0.1670478 0.2392595 0.3353186 0.3356297 0.3996492 0.4483633 0.5082110 0.5338939 0.5449576 0.5460189 0.5817515 0.6093819 0.6097930 0.6149425 0.7455023 0.8109240 0.9038627 0.9704555 0.9705175 0.9732928 1.0977230 1.1202074 1.1335655 1.2499476 1.2899552 1.4262623 1.4275511 1.4702473 1.4914613 1.5317395 1.5645682 1.5782201 1.6082748 1.6411863 1.6882906 1.6934824 1.7344193 1.7909441 1.8193986 1.8232183 1.8531544 1.9070971 1.9143729 1.9501004 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09009 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142432 -3.2142212 -1.9877521 -1.9874466 -1.9839651 -1.9835419 -1.9834297 -1.9833844 -1.9816023 -1.9813298 -1.9779960 -1.9778603 -1.9777459 -1.9774978 -1.9771914 -1.9770739 -1.9768738 -1.9766349 -1.9749487 -1.9743872 -1.9732929 -1.9728674 -0.4294843 -0.2557084 -0.1658014 -0.1368166 0.1670481 0.2391705 0.3354609 0.3358183 0.3995831 0.4479459 0.5081890 0.5339111 0.5449536 0.5460169 0.5817615 0.6093889 0.6098024 0.6149602 0.7454754 0.8108425 0.9044891 0.9705700 0.9706058 0.9736085 1.0977200 1.1202179 1.1327344 1.2499018 1.2898760 1.4264629 1.4278734 1.4704411 1.4912830 1.5316252 1.5645514 1.5781298 1.6083023 1.6410238 1.6882223 1.6930410 1.7339043 1.7915015 1.8191786 1.8235390 1.8533083 1.9064287 1.9137897 1.9499551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4511.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08896 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397055 -3.2142432 -3.2142212 -1.9877523 -1.9874465 -1.9839653 -1.9835416 -1.9834297 -1.9833844 -1.9816025 -1.9813297 -1.9779962 -1.9778602 -1.9777460 -1.9774976 -1.9771912 -1.9770741 -1.9768738 -1.9766352 -1.9749491 -1.9743870 -1.9732929 -1.9728672 -0.4295385 -0.2554860 -0.1659498 -0.1368334 0.1670483 0.2390830 0.3352939 0.3363174 0.3995149 0.4475309 0.5081673 0.5339280 0.5449498 0.5460150 0.5817714 0.6093958 0.6098118 0.6149776 0.7454488 0.8107620 0.9051129 0.9706831 0.9706930 0.9739215 1.0977172 1.1202282 1.1319077 1.2498565 1.2897975 1.4266626 1.4281900 1.4706403 1.4911047 1.5315065 1.5645348 1.5780404 1.6083319 1.6408661 1.6881552 1.6926026 1.7333921 1.7920586 1.8189610 1.8238621 1.8534605 1.9057619 1.9132071 1.9498123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08784 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142212 -1.9877524 -1.9874464 -1.9839655 -1.9835414 -1.9834296 -1.9833843 -1.9816026 -1.9813295 -1.9779963 -1.9778600 -1.9777462 -1.9774974 -1.9771910 -1.9770744 -1.9768737 -1.9766355 -1.9749496 -1.9743868 -1.9732929 -1.9728669 -0.4295920 -0.2552655 -0.1660972 -0.1368500 0.1670484 0.2389970 0.3351286 0.3368157 0.3994446 0.4471182 0.5081458 0.5339447 0.5449460 0.5460130 0.5817813 0.6094027 0.6098210 0.6149949 0.7454226 0.8106824 0.9057338 0.9707792 0.9707947 0.9742319 1.0977144 1.1202384 1.1310856 1.2498118 1.2897196 1.4268616 1.4285010 1.4708450 1.4909266 1.5313831 1.5645182 1.5779519 1.6083638 1.6407129 1.6880892 1.6921671 1.7328828 1.7926154 1.8187459 1.8241874 1.8536110 1.9050968 1.9126254 1.9496720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08671 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142212 -1.9877525 -1.9874463 -1.9839658 -1.9835412 -1.9834296 -1.9833842 -1.9816028 -1.9813294 -1.9779965 -1.9778599 -1.9777464 -1.9774973 -1.9771908 -1.9770746 -1.9768736 -1.9766358 -1.9749500 -1.9743866 -1.9732929 -1.9728667 -0.4296449 -0.2550468 -0.1662436 -0.1368664 0.1670483 0.2389124 0.3349651 0.3373132 0.3993721 0.4467081 0.5081246 0.5339610 0.5449422 0.5460111 0.5817912 0.6094095 0.6098301 0.6150120 0.7453968 0.8106039 0.9063519 0.9708642 0.9709047 0.9745397 1.0977116 1.1202485 1.1302682 1.2497677 1.2896424 1.4270597 1.4288063 1.4710551 1.4907487 1.5312553 1.5645017 1.5778644 1.6083978 1.6405645 1.6880245 1.6917346 1.7323765 1.7931718 1.8185334 1.8245151 1.8537598 1.9044334 1.9120445 1.9495341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08559 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142212 -1.9877527 -1.9874462 -1.9839660 -1.9835409 -1.9834296 -1.9833842 -1.9816029 -1.9813293 -1.9779966 -1.9778598 -1.9777465 -1.9774971 -1.9771907 -1.9770749 -1.9768736 -1.9766361 -1.9749504 -1.9743864 -1.9732928 -1.9728664 -0.4296970 -0.2548301 -0.1663890 -0.1368826 0.1670481 0.2388293 0.3348033 0.3378100 0.3992974 0.4463006 0.5081036 0.5339770 0.5449384 0.5460093 0.5818010 0.6094162 0.6098391 0.6150289 0.7453713 0.8105263 0.9069669 0.9709482 0.9710134 0.9748447 1.0977090 1.1202585 1.1294556 1.2497241 1.2895660 1.4272569 1.4291058 1.4712706 1.4905711 1.5311230 1.5644851 1.5777777 1.6084339 1.6404206 1.6879610 1.6913052 1.7318732 1.7937278 1.8183233 1.8248450 1.8539069 1.9037717 1.9114645 1.9493986 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08446 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142211 -1.9877528 -1.9874461 -1.9839662 -1.9835407 -1.9834295 -1.9833841 -1.9816030 -1.9813291 -1.9779967 -1.9778597 -1.9777467 -1.9774969 -1.9771905 -1.9770751 -1.9768735 -1.9766364 -1.9749508 -1.9743862 -1.9732928 -1.9728661 -0.4297485 -0.2546153 -0.1665334 -0.1368986 0.1670478 0.2387477 0.3346433 0.3383060 0.3992204 0.4458957 0.5080830 0.5339927 0.5449347 0.5460074 0.5818108 0.6094228 0.6098481 0.6150456 0.7453462 0.8104496 0.9075788 0.9710311 0.9711205 0.9751471 1.0977064 1.1202683 1.1286478 1.2496811 1.2894902 1.4274532 1.4293996 1.4714915 1.4903939 1.5309863 1.5644686 1.5776920 1.6084721 1.6402813 1.6878986 1.6908788 1.7313730 1.7942835 1.8181158 1.8251770 1.8540522 1.9031119 1.9108855 1.9492655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08333 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142211 -1.9877529 -1.9874460 -1.9839664 -1.9835405 -1.9834295 -1.9833841 -1.9816032 -1.9813290 -1.9779969 -1.9778596 -1.9777468 -1.9774967 -1.9771903 -1.9770754 -1.9768734 -1.9766368 -1.9749512 -1.9743860 -1.9732928 -1.9728659 -0.4297994 -0.2544025 -0.1666768 -0.1369144 0.1670474 0.2386676 0.3344851 0.3388010 0.3991411 0.4454935 0.5080626 0.5340081 0.5449311 0.5460056 0.5818206 0.6094293 0.6098569 0.6150621 0.7453215 0.8103740 0.9081874 0.9711130 0.9712262 0.9754468 1.0977039 1.1202780 1.1278451 1.2496387 1.2894152 1.4276485 1.4296876 1.4717177 1.4902170 1.5308451 1.5644521 1.5776073 1.6085123 1.6401465 1.6878374 1.6904557 1.7308761 1.7948386 1.8179109 1.8255112 1.8541959 1.9024538 1.9103076 1.9491347 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08221 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142211 -1.9877531 -1.9874460 -1.9839667 -1.9835403 -1.9834294 -1.9833840 -1.9816033 -1.9813289 -1.9779970 -1.9778595 -1.9777470 -1.9774966 -1.9771901 -1.9770756 -1.9768734 -1.9766371 -1.9749516 -1.9743858 -1.9732928 -1.9728656 -0.4298495 -0.2541916 -0.1668191 -0.1369300 0.1670469 0.2385889 0.3343288 0.3392952 0.3990594 0.4450943 0.5080424 0.5340233 0.5449275 0.5460038 0.5818303 0.6094358 0.6098656 0.6150785 0.7452972 0.8102993 0.9087927 0.9711938 0.9713304 0.9757437 1.0977014 1.1202875 1.1270475 1.2495968 1.2893408 1.4278428 1.4299699 1.4719493 1.4900405 1.5306995 1.5644355 1.5775234 1.6085545 1.6400162 1.6877773 1.6900357 1.7303825 1.7953932 1.8177085 1.8258474 1.8543378 1.9017977 1.9097308 1.9490062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08108 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142211 -1.9877532 -1.9874459 -1.9839669 -1.9835401 -1.9834294 -1.9833839 -1.9816034 -1.9813288 -1.9779971 -1.9778594 -1.9777471 -1.9774964 -1.9771900 -1.9770759 -1.9768733 -1.9766374 -1.9749520 -1.9743856 -1.9732927 -1.9728654 -0.4298990 -0.2539828 -0.1669602 -0.1369454 0.1670462 0.2385116 0.3341742 0.3397884 0.3989754 0.4446979 0.5080226 0.5340382 0.5449239 0.5460020 0.5818400 0.6094421 0.6098742 0.6150946 0.7452732 0.8102257 0.9093945 0.9712735 0.9714332 0.9760379 1.0976990 1.1202970 1.1262552 1.2495555 1.2892672 1.4280361 1.4302464 1.4721860 1.4898646 1.5305495 1.5644189 1.5774406 1.6085987 1.6398904 1.6877184 1.6896190 1.7298923 1.7959472 1.8175087 1.8261856 1.8544779 1.9011435 1.9091553 1.9488800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07995 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142211 -1.9877533 -1.9874458 -1.9839671 -1.9835399 -1.9834294 -1.9833839 -1.9816036 -1.9813286 -1.9779973 -1.9778593 -1.9777472 -1.9774962 -1.9771898 -1.9770761 -1.9768732 -1.9766377 -1.9749524 -1.9743854 -1.9732927 -1.9728652 -0.4299477 -0.2537760 -0.1671003 -0.1369605 0.1670455 0.2384357 0.3340215 0.3402807 0.3988890 0.4443045 0.5080030 0.5340527 0.5449204 0.5460003 0.5818496 0.6094484 0.6098828 0.6151105 0.7452495 0.8101530 0.9099927 0.9713521 0.9715345 0.9763293 1.0976967 1.1203063 1.1254683 1.2495148 1.2891943 1.4282283 1.4305171 1.4724280 1.4896892 1.5303951 1.5644022 1.5773587 1.6086449 1.6397690 1.6876606 1.6892056 1.7294055 1.7965006 1.8173114 1.8265257 1.8546163 1.9004913 1.9085810 1.9487561 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07883 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142211 -1.9877534 -1.9874457 -1.9839673 -1.9835397 -1.9834293 -1.9833838 -1.9816037 -1.9813285 -1.9779974 -1.9778592 -1.9777474 -1.9774961 -1.9771896 -1.9770764 -1.9768731 -1.9766380 -1.9749528 -1.9743852 -1.9732927 -1.9728649 -0.4299958 -0.2535712 -0.1672392 -0.1369755 0.1670446 0.2383612 0.3338706 0.3407719 0.3988001 0.4439143 0.5079837 0.5340671 0.5449170 0.5459985 0.5818592 0.6094546 0.6098912 0.6151262 0.7452263 0.8100813 0.9105872 0.9714296 0.9716343 0.9766179 1.0976945 1.1203155 1.1246868 1.2494746 1.2891222 1.4284193 1.4307820 1.4726750 1.4895144 1.5302364 1.5643855 1.5772778 1.6086929 1.6396520 1.6876039 1.6887955 1.7289224 1.7970533 1.8171167 1.8268677 1.8547530 1.8998411 1.9080080 1.9486343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07770 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142433 -3.2142211 -1.9877536 -1.9874456 -1.9839675 -1.9835395 -1.9834293 -1.9833838 -1.9816038 -1.9813284 -1.9779975 -1.9778591 -1.9777475 -1.9774959 -1.9771895 -1.9770766 -1.9768731 -1.9766382 -1.9749531 -1.9743850 -1.9732926 -1.9728647 -0.4300433 -0.2533686 -0.1673770 -0.1369903 0.1670437 0.2382881 0.3337216 0.3412620 0.3987088 0.4435273 0.5079646 0.5340811 0.5449135 0.5459968 0.5818687 0.6094608 0.6098995 0.6151417 0.7452034 0.8100106 0.9111779 0.9715061 0.9717327 0.9769038 1.0976923 1.1203245 1.1239109 1.2494351 1.2890509 1.4286092 1.4310411 1.4729271 1.4893402 1.5300734 1.5643687 1.5771978 1.6087428 1.6395394 1.6875483 1.6883889 1.7284429 1.7976053 1.8169245 1.8272115 1.8548879 1.8991930 1.9074365 1.9485147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07658 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142433 -3.2142211 -1.9877537 -1.9874456 -1.9839677 -1.9835393 -1.9834293 -1.9833837 -1.9816039 -1.9813283 -1.9779976 -1.9778590 -1.9777476 -1.9774957 -1.9771893 -1.9770768 -1.9768730 -1.9766385 -1.9749535 -1.9743848 -1.9732926 -1.9728645 -0.4300900 -0.2531680 -0.1675135 -0.1370049 0.1670426 0.2382164 0.3335745 0.3417509 0.3986150 0.4431435 0.5079458 0.5340949 0.5449102 0.5459951 0.5818781 0.6094668 0.6099077 0.6151571 0.7451808 0.8099409 0.9117646 0.9715814 0.9718296 0.9771868 1.0976901 1.1203334 1.1231408 1.2493960 1.2889803 1.4287979 1.4312945 1.4731842 1.4891668 1.5299062 1.5643519 1.5771189 1.6087945 1.6394310 1.6874938 1.6879858 1.7279671 1.7981565 1.8167350 1.8275570 1.8550210 1.8985470 1.9068665 1.9483973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07545 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397249 -3.2397055 -3.2142433 -3.2142211 -1.9877538 -1.9874455 -1.9839679 -1.9835391 -1.9834292 -1.9833836 -1.9816041 -1.9813281 -1.9779978 -1.9778589 -1.9777478 -1.9774956 -1.9771891 -1.9770770 -1.9768729 -1.9766388 -1.9749539 -1.9743846 -1.9732925 -1.9728642 -0.4301361 -0.2529696 -0.1676489 -0.1370193 0.1670415 0.2381461 0.3334292 0.3422387 0.3985186 0.4427631 0.5079273 0.5341084 0.5449068 0.5459935 0.5818875 0.6094728 0.6099158 0.6151722 0.7451586 0.8098721 0.9123473 0.9716557 0.9719250 0.9774669 1.0976881 1.1203422 1.1223766 1.2493576 1.2889105 1.4289853 1.4315422 1.4734462 1.4889941 1.5297348 1.5643350 1.5770409 1.6088479 1.6393269 1.6874403 1.6875862 1.7274953 1.7987068 1.8165480 1.8279042 1.8551523 1.8979033 1.9062981 1.9482820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07432 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397249 -3.2397055 -3.2142433 -3.2142211 -1.9877539 -1.9874454 -1.9839681 -1.9835389 -1.9834292 -1.9833836 -1.9816042 -1.9813280 -1.9779979 -1.9778588 -1.9777479 -1.9774954 -1.9771890 -1.9770773 -1.9768729 -1.9766391 -1.9749542 -1.9743844 -1.9732925 -1.9728640 -0.4301814 -0.2527734 -0.1677829 -0.1370335 0.1670403 0.2380771 0.3332858 0.3427253 0.3984196 0.4423862 0.5079091 0.5341216 0.5449036 0.5459918 0.5818968 0.6094787 0.6099238 0.6151871 0.7451368 0.8098044 0.9129257 0.9717289 0.9720190 0.9777442 1.0976861 1.1203508 1.1216184 1.2493197 1.2888414 1.4291715 1.4317841 1.4737129 1.4888223 1.5295592 1.5643180 1.5769639 1.6089030 1.6392270 1.6871902 1.6873879 1.7270273 1.7992563 1.8163637 1.8282530 1.8552819 1.8972618 1.9057314 1.9481688 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07320 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142211 -1.9877540 -1.9874453 -1.9839683 -1.9835387 -1.9834291 -1.9833835 -1.9816043 -1.9813279 -1.9779980 -1.9778587 -1.9777480 -1.9774953 -1.9771888 -1.9770775 -1.9768728 -1.9766394 -1.9749546 -1.9743842 -1.9732925 -1.9728638 -0.4302261 -0.2525793 -0.1679158 -0.1370475 0.1670389 0.2380095 0.3331443 0.3432105 0.3983181 0.4420129 0.5078911 0.5341346 0.5449003 0.5459902 0.5819060 0.6094845 0.6099317 0.6152018 0.7451153 0.8097377 0.9134998 0.9718011 0.9721116 0.9780186 1.0976841 1.1203594 1.1208663 1.2492824 1.2887732 1.4293563 1.4320204 1.4739844 1.4886513 1.5293796 1.5643009 1.5768879 1.6089598 1.6391312 1.6867979 1.6873366 1.7265634 1.7998047 1.8161819 1.8286033 1.8554097 1.8966227 1.9051664 1.9480577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07207 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877541 -1.9874452 -1.9839685 -1.9835385 -1.9834291 -1.9833835 -1.9816044 -1.9813278 -1.9779981 -1.9778586 -1.9777481 -1.9774951 -1.9771886 -1.9770777 -1.9768727 -1.9766397 -1.9749549 -1.9743840 -1.9732924 -1.9728636 -0.4302702 -0.2523874 -0.1680473 -0.1370613 0.1670375 0.2379432 0.3330047 0.3436944 0.3982139 0.4416432 0.5078734 0.5341474 0.5448971 0.5459886 0.5819152 0.6094902 0.6099395 0.6152163 0.7450942 0.8096719 0.9140695 0.9718721 0.9722027 0.9782901 1.0976822 1.1201204 1.1203677 1.2492457 1.2887058 1.4295398 1.4322510 1.4742604 1.4884813 1.5291959 1.5642837 1.5768130 1.6090182 1.6390395 1.6864092 1.6872863 1.7261037 1.8003522 1.8160028 1.8289551 1.8555357 1.8959860 1.9046032 1.9479487 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07095 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877542 -1.9874452 -1.9839686 -1.9835383 -1.9834290 -1.9833834 -1.9816045 -1.9813276 -1.9779982 -1.9778586 -1.9777483 -1.9774949 -1.9771885 -1.9770779 -1.9768727 -1.9766399 -1.9749553 -1.9743838 -1.9732924 -1.9728633 -0.4303135 -0.2521978 -0.1681775 -0.1370748 0.1670361 0.2378782 0.3328670 0.3441769 0.3981071 0.4412772 0.5078560 0.5341599 0.5448940 0.5459870 0.5819242 0.6094958 0.6099471 0.6152307 0.7450734 0.8096072 0.9146346 0.9719421 0.9722923 0.9785587 1.0976804 1.1193810 1.1203760 1.2492095 1.2886392 1.4297218 1.4324761 1.4745409 1.4883122 1.5290082 1.5642665 1.5767390 1.6090782 1.6389519 1.6860244 1.6872371 1.7256481 1.8008985 1.8158263 1.8293083 1.8556598 1.8953517 1.9040419 1.9478417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06982 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877544 -1.9874451 -1.9839688 -1.9835382 -1.9834290 -1.9833834 -1.9816046 -1.9813275 -1.9779983 -1.9778585 -1.9777484 -1.9774948 -1.9771883 -1.9770782 -1.9768726 -1.9766402 -1.9749556 -1.9743836 -1.9732923 -1.9728631 -0.4303562 -0.2520105 -0.1683064 -0.1370882 0.1670345 0.2378146 0.3327313 0.3446579 0.3979976 0.4409151 0.5078389 0.5341721 0.5448909 0.5459855 0.5819332 0.6095014 0.6099547 0.6152448 0.7450530 0.8095434 0.9151949 0.9720109 0.9723805 0.9788243 1.0976786 1.1186482 1.1203841 1.2491739 1.2885734 1.4299024 1.4326955 1.4748258 1.4881442 1.5288166 1.5642492 1.5766661 1.6091396 1.6388682 1.6856433 1.6871888 1.7251969 1.8014436 1.8156524 1.8296627 1.8557822 1.8947200 1.9034826 1.9477366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06869 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877545 -1.9874450 -1.9839690 -1.9835380 -1.9834290 -1.9833833 -1.9816047 -1.9813274 -1.9779985 -1.9778584 -1.9777485 -1.9774946 -1.9771882 -1.9770784 -1.9768725 -1.9766405 -1.9749560 -1.9743835 -1.9732923 -1.9728629 -0.4303981 -0.2518254 -0.1684338 -0.1371014 0.1670329 0.2377522 0.3325974 0.3451374 0.3978853 0.4405570 0.5078220 0.5341841 0.5448878 0.5459840 0.5819421 0.6095068 0.6099622 0.6152587 0.7450330 0.8094807 0.9157504 0.9720787 0.9724673 0.9790869 1.0976769 1.1179220 1.1203921 1.2491389 1.2885084 1.4300816 1.4329095 1.4751149 1.4879773 1.5286211 1.5642317 1.5765942 1.6092024 1.6387884 1.6852662 1.6871416 1.7247501 1.8019875 1.8154811 1.8300184 1.8559028 1.8940910 1.9029254 1.9476336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06757 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877546 -1.9874449 -1.9839692 -1.9835378 -1.9834289 -1.9833833 -1.9816048 -1.9813273 -1.9779986 -1.9778583 -1.9777486 -1.9774945 -1.9771880 -1.9770786 -1.9768724 -1.9766407 -1.9749563 -1.9743833 -1.9732922 -1.9728627 -0.4304394 -0.2516427 -0.1685599 -0.1371143 0.1670312 0.2376911 0.3324656 0.3456153 0.3977704 0.4402028 0.5078054 0.5341958 0.5448848 0.5459825 0.5819509 0.6095122 0.6099695 0.6152723 0.7450132 0.8094189 0.9163009 0.9721454 0.9725526 0.9793466 1.0976752 1.1172026 1.1204000 1.2491045 1.2884443 1.4302591 1.4331180 1.4754081 1.4878115 1.5284219 1.5642143 1.5765234 1.6092666 1.6387124 1.6848930 1.6870954 1.7243078 1.8025300 1.8153125 1.8303752 1.8560215 1.8934647 1.9023703 1.9475326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06644 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877547 -1.9874449 -1.9839694 -1.9835376 -1.9834289 -1.9833832 -1.9816049 -1.9813272 -1.9779987 -1.9778582 -1.9777487 -1.9774943 -1.9771878 -1.9770788 -1.9768724 -1.9766410 -1.9749566 -1.9743831 -1.9732922 -1.9728625 -0.4304801 -0.2514623 -0.1686846 -0.1371271 0.1670294 0.2376313 0.3323357 0.3460914 0.3976528 0.4398528 0.5077891 0.5342073 0.5448819 0.5459810 0.5819596 0.6095175 0.6099767 0.6152858 0.7449939 0.8093581 0.9168463 0.9722110 0.9726365 0.9796032 1.0976736 1.1164903 1.1204077 1.2490706 1.2883810 1.4304351 1.4333211 1.4757052 1.4876470 1.5282190 1.5641967 1.5764536 1.6093321 1.6386402 1.6845239 1.6870501 1.7238701 1.8030711 1.8151465 1.8307331 1.8561384 1.8928411 1.9018174 1.9474335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06532 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877548 -1.9874448 -1.9839695 -1.9835375 -1.9834288 -1.9833831 -1.9816050 -1.9813271 -1.9779988 -1.9778581 -1.9777488 -1.9774942 -1.9771877 -1.9770790 -1.9768723 -1.9766412 -1.9749569 -1.9743829 -1.9732921 -1.9728623 -0.4305200 -0.2512843 -0.1688078 -0.1371396 0.1670276 0.2375728 0.3322077 0.3465659 0.3975324 0.4395070 0.5077730 0.5342186 0.5448790 0.5459796 0.5819682 0.6095228 0.6099839 0.6152991 0.7449749 0.8092984 0.9173864 0.9722755 0.9727189 0.9798567 1.0976720 1.1157850 1.1204153 1.2490373 1.2883186 1.4306095 1.4335188 1.4760062 1.4874837 1.5280124 1.5641791 1.5763848 1.6093988 1.6385717 1.6841589 1.6870059 1.7234371 1.8036106 1.8149832 1.8310919 1.8562535 1.8922205 1.9012670 1.9473364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06419 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877549 -1.9874447 -1.9839697 -1.9835373 -1.9834288 -1.9833831 -1.9816051 -1.9813269 -1.9779989 -1.9778580 -1.9777489 -1.9774941 -1.9771875 -1.9770792 -1.9768722 -1.9766415 -1.9749573 -1.9743828 -1.9732921 -1.9728621 -0.4305593 -0.2511087 -0.1689296 -0.1371519 0.1670257 0.2375155 0.3320818 0.3470385 0.3974092 0.4391655 0.5077572 0.5342296 0.5448761 0.5459781 0.5819767 0.6095279 0.6099909 0.6153122 0.7449562 0.8092396 0.9179212 0.9723390 0.9727999 0.9801072 1.0976705 1.1150871 1.1204228 1.2490045 1.2882570 1.4307821 1.4337113 1.4763108 1.4873217 1.5278023 1.5641614 1.5763171 1.6094667 1.6385069 1.6837980 1.6869626 1.7230090 1.8041486 1.8148225 1.8314516 1.8563667 1.8916028 1.9007189 1.9472411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06306 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142210 -1.9877550 -1.9874446 -1.9839699 -1.9835371 -1.9834288 -1.9833830 -1.9816052 -1.9813268 -1.9779990 -1.9778579 -1.9777490 -1.9774939 -1.9771874 -1.9770794 -1.9768722 -1.9766417 -1.9749576 -1.9743826 -1.9732920 -1.9728619 -0.4305978 -0.2509355 -0.1690498 -0.1371641 0.1670238 0.2374595 0.3319578 0.3475092 0.3972833 0.4388283 0.5077417 0.5342404 0.5448733 0.5459767 0.5819852 0.6095329 0.6099978 0.6153250 0.7449379 0.8091819 0.9184503 0.9724013 0.9728794 0.9803545 1.0976690 1.1143965 1.1204302 1.2489723 1.2881964 1.4309531 1.4338985 1.4766189 1.4871611 1.5275887 1.5641436 1.5762505 1.6095357 1.6384455 1.6834413 1.6869202 1.7225857 1.8046848 1.8146645 1.8318121 1.8564781 1.8909883 1.9001734 1.9471478 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06194 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142210 -1.9877551 -1.9874446 -1.9839700 -1.9835370 -1.9834287 -1.9833830 -1.9816053 -1.9813267 -1.9779991 -1.9778579 -1.9777491 -1.9774938 -1.9771872 -1.9770796 -1.9768721 -1.9766420 -1.9749579 -1.9743824 -1.9732920 -1.9728617 -0.4306357 -0.2507648 -0.1691685 -0.1371760 0.1670218 0.2374047 0.3318358 0.3479780 0.3971547 0.4384957 0.5077265 0.5342509 0.5448705 0.5459754 0.5819935 0.6095379 0.6100046 0.6153376 0.7449199 0.8091251 0.9189739 0.9724625 0.9729576 0.9805987 1.0976676 1.1137136 1.1204374 1.2489407 1.2881366 1.4311223 1.4340806 1.4769304 1.4870020 1.5273718 1.5641259 1.5761849 1.6096057 1.6383877 1.6830890 1.6868788 1.7221673 1.8052192 1.8145092 1.8321732 1.8565877 1.8903769 1.8996305 1.9470563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06081 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142210 -1.9877552 -1.9874445 -1.9839702 -1.9835368 -1.9834287 -1.9833829 -1.9816054 -1.9813266 -1.9779992 -1.9778578 -1.9777492 -1.9774936 -1.9771871 -1.9770798 -1.9768720 -1.9766422 -1.9749582 -1.9743822 -1.9732919 -1.9728615 -0.4306729 -0.2505965 -0.1692857 -0.1371877 0.1670198 0.2373511 0.3317159 0.3484446 0.3970233 0.4381677 0.5077115 0.5342613 0.5448678 0.5459740 0.5820017 0.6095428 0.6100113 0.6153501 0.7449022 0.8090694 0.9194915 0.9725227 0.9730342 0.9808397 1.0976662 1.1130384 1.1204445 1.2489097 1.2880777 1.4312897 1.4342576 1.4772450 1.4868443 1.5271516 1.5641080 1.5761204 1.6096767 1.6383332 1.6827410 1.6868384 1.7217541 1.8057517 1.8143566 1.8325350 1.8566954 1.8897688 1.8990903 1.9469668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05968 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142210 -1.9877552 -1.9874444 -1.9839703 -1.9835367 -1.9834286 -1.9833829 -1.9816055 -1.9813265 -1.9779993 -1.9778577 -1.9777493 -1.9774935 -1.9771869 -1.9770800 -1.9768720 -1.9766425 -1.9749585 -1.9743821 -1.9732919 -1.9728613 -0.4307095 -0.2504307 -0.1694013 -0.1371992 0.1670177 0.2372987 0.3315979 0.3489091 0.3968891 0.4378443 0.5076968 0.5342714 0.5448651 0.5459727 0.5820098 0.6095476 0.6100178 0.6153623 0.7448849 0.8090146 0.9200032 0.9725817 0.9731095 0.9810776 1.0976649 1.1123711 1.1204514 1.2488792 1.2880197 1.4314552 1.4344296 1.4775626 1.4866882 1.5269283 1.5640902 1.5760570 1.6097485 1.6382821 1.6823974 1.6867988 1.7213461 1.8062822 1.8142066 1.8328971 1.8568012 1.8891641 1.8985530 1.9468790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05856 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142209 -1.9877553 -1.9874444 -1.9839705 -1.9835365 -1.9834286 -1.9833828 -1.9816056 -1.9813264 -1.9779994 -1.9778576 -1.9777493 -1.9774933 -1.9771868 -1.9770802 -1.9768719 -1.9766427 -1.9749588 -1.9743819 -1.9732918 -1.9728612 -0.4307453 -0.2502675 -0.1695152 -0.1372105 0.1670156 0.2372475 0.3314820 0.3493713 0.3967522 0.4375256 0.5076824 0.5342812 0.5448625 0.5459714 0.5820178 0.6095523 0.6100243 0.6153743 0.7448680 0.8089609 0.9205089 0.9726397 0.9731833 0.9813122 1.0976636 1.1117119 1.1204583 1.2488493 1.2879626 1.4316188 1.4345967 1.4778830 1.4865337 1.5267019 1.5640723 1.5759946 1.6098211 1.6382341 1.6820584 1.6867602 1.7209434 1.8068105 1.8140593 1.8332596 1.8569051 1.8885630 1.8980187 1.9467932 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05743 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142209 -1.9877554 -1.9874443 -1.9839706 -1.9835364 -1.9834285 -1.9833828 -1.9816057 -1.9813263 -1.9779995 -1.9778576 -1.9777494 -1.9774932 -1.9771867 -1.9770803 -1.9768718 -1.9766429 -1.9749590 -1.9743817 -1.9732917 -1.9728610 -0.4307805 -0.2501068 -0.1696276 -0.1372216 0.1670135 0.2371975 0.3313681 0.3498312 0.3966126 0.4372119 0.5076683 0.5342909 0.5448599 0.5459701 0.5820256 0.6095569 0.6100306 0.6153861 0.7448514 0.8089082 0.9210082 0.9726966 0.9732557 0.9815435 1.0976623 1.1110610 1.1204650 1.2488200 1.2879065 1.4317804 1.4347588 1.4782061 1.4863808 1.5264726 1.5640544 1.5759334 1.6098944 1.6381894 1.6817239 1.6867225 1.7205460 1.8073365 1.8139148 1.8336224 1.8570072 1.8879655 1.8974874 1.9467091 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05631 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142209 -1.9877555 -1.9874442 -1.9839708 -1.9835362 -1.9834285 -1.9833828 -1.9816057 -1.9813262 -1.9779996 -1.9778575 -1.9777495 -1.9774931 -1.9771865 -1.9770805 -1.9768717 -1.9766431 -1.9749593 -1.9743816 -1.9732917 -1.9728608 -0.4308150 -0.2499488 -0.1697383 -0.1372325 0.1670113 0.2371487 0.3312563 0.3502886 0.3964703 0.4369030 0.5076544 0.5343003 0.5448574 0.5459688 0.5820334 0.6095614 0.6100368 0.6153976 0.7448351 0.8088564 0.9215011 0.9727524 0.9733266 0.9817715 1.0976611 1.1104184 1.1204715 1.2487912 1.2878512 1.4319401 1.4349162 1.4785315 1.4862297 1.5262404 1.5640365 1.5758733 1.6099684 1.6381477 1.6813942 1.6866857 1.7201542 1.8078601 1.8137729 1.8339852 1.8571074 1.8873718 1.8969594 1.9466269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05518 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446480 -3.2397245 -3.2397054 -3.2142434 -3.2142207 -1.9877556 -1.9874372 -1.9839615 -1.9835361 -1.9834134 -1.9833827 -1.9816058 -1.9813197 -1.9779744 -1.9778574 -1.9777451 -1.9774929 -1.9771863 -1.9770807 -1.9768717 -1.9766430 -1.9749590 -1.9743814 -1.9732912 -1.9728606 -0.4308488 -0.2497933 -0.1698473 -0.1372429 0.1670091 0.2371011 0.3311465 0.3507450 0.3963268 0.4365994 0.5076408 0.5343138 0.5448549 0.5459802 0.5820442 0.6095691 0.6100429 0.6154090 0.7448191 0.8088057 0.9219879 0.9728072 0.9733962 0.9819970 1.0976602 1.1097847 1.1204780 1.2487631 1.2877970 1.4320979 1.4350689 1.4788592 1.4860809 1.5260056 1.5640188 1.5758142 1.6100442 1.6381089 1.6810701 1.6866528 1.7197679 1.8083812 1.8136355 1.8343858 1.8572057 1.8867820 1.8964347 1.9465464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05405 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397245 -3.2397054 -3.2142434 -3.2142207 -1.9877557 -1.9874372 -1.9839616 -1.9835359 -1.9834134 -1.9833827 -1.9816059 -1.9813195 -1.9779744 -1.9778573 -1.9777452 -1.9774928 -1.9771862 -1.9770809 -1.9768716 -1.9766432 -1.9749593 -1.9743813 -1.9732911 -1.9728605 -0.4308819 -0.2496405 -0.1699546 -0.1372533 0.1670069 0.2370545 0.3310388 0.3511971 0.3961792 0.4363006 0.5076275 0.5343228 0.5448525 0.5459790 0.5820517 0.6095735 0.6100489 0.6154201 0.7448035 0.8087560 0.9224676 0.9728608 0.9734643 0.9822184 1.0976590 1.1091594 1.1204843 1.2487354 1.2877437 1.4322534 1.4352170 1.4791889 1.4859333 1.5257682 1.5640010 1.5757563 1.6101193 1.6380731 1.6807499 1.6866178 1.7193873 1.8088995 1.8134991 1.8347485 1.8573021 1.8861963 1.8959134 1.9464678 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05293 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397245 -3.2397053 -3.2142434 -3.2142207 -1.9877558 -1.9874371 -1.9839618 -1.9835358 -1.9834134 -1.9833826 -1.9816059 -1.9813194 -1.9779745 -1.9778573 -1.9777453 -1.9774927 -1.9771861 -1.9770811 -1.9768715 -1.9766434 -1.9749595 -1.9743811 -1.9732911 -1.9728603 -0.4309144 -0.2494903 -0.1700602 -0.1372636 0.1670046 0.2370092 0.3309331 0.3516465 0.3960290 0.4360070 0.5076144 0.5343315 0.5448501 0.5459779 0.5820591 0.6095777 0.6100548 0.6154310 0.7447883 0.8087073 0.9229404 0.9729133 0.9735309 0.9824363 1.0976580 1.1085431 1.1204904 1.2487084 1.2876913 1.4324067 1.4353605 1.4795204 1.4857877 1.5255285 1.5639832 1.5756994 1.6101947 1.6380400 1.6804345 1.6865836 1.7190125 1.8094151 1.8133654 1.8351109 1.8573966 1.8856149 1.8953957 1.9463909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05180 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397245 -3.2397053 -3.2142434 -3.2142207 -1.9877558 -1.9874371 -1.9839619 -1.9835357 -1.9834134 -1.9833826 -1.9816060 -1.9813193 -1.9779746 -1.9778572 -1.9777454 -1.9774926 -1.9771859 -1.9770812 -1.9768715 -1.9766437 -1.9749598 -1.9743810 -1.9732910 -1.9728601 -0.4309461 -0.2493428 -0.1701640 -0.1372736 0.1670024 0.2369649 0.3308295 0.3520929 0.3958762 0.4357187 0.5076017 0.5343401 0.5448478 0.5459767 0.5820664 0.6095819 0.6100606 0.6154417 0.7447733 0.8086597 0.9234063 0.9729647 0.9735962 0.9826507 1.0976569 1.1079359 1.1204965 1.2486819 1.2876399 1.4325579 1.4354995 1.4798535 1.4856440 1.5252864 1.5639654 1.5756437 1.6102704 1.6380097 1.6801241 1.6865503 1.7186436 1.8099276 1.8132344 1.8354728 1.8574893 1.8850378 1.8948818 1.9463158 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05068 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397245 -3.2397053 -3.2142434 -3.2142207 -1.9877559 -1.9874370 -1.9839620 -1.9835355 -1.9834134 -1.9833825 -1.9816061 -1.9813192 -1.9779746 -1.9778571 -1.9777455 -1.9774924 -1.9771858 -1.9770814 -1.9768714 -1.9766439 -1.9749600 -1.9743808 -1.9732909 -1.9728600 -0.4309772 -0.2491980 -0.1702660 -0.1372834 0.1670001 0.2369218 0.3307281 0.3525363 0.3957210 0.4354357 0.5075892 0.5343485 0.5448455 0.5459756 0.5820735 0.6095860 0.6100662 0.6154522 0.7447587 0.8086130 0.9238650 0.9730150 0.9736600 0.9828617 1.0976559 1.1073379 1.1205024 1.2486560 1.2875894 1.4327068 1.4356342 1.4801879 1.4855023 1.5250422 1.5639477 1.5755891 1.6103463 1.6379820 1.6798188 1.6865178 1.7182807 1.8104369 1.8131061 1.8358342 1.8575800 1.8844653 1.8943718 1.9462424 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04955 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397245 -3.2397053 -3.2142434 -3.2142207 -1.9877560 -1.9874370 -1.9839622 -1.9835354 -1.9834134 -1.9833825 -1.9816061 -1.9813191 -1.9779747 -1.9778571 -1.9777456 -1.9774923 -1.9771857 -1.9770815 -1.9768713 -1.9766441 -1.9749603 -1.9743807 -1.9732909 -1.9728598 -0.4310076 -0.2490560 -0.1703662 -0.1372930 0.1669978 0.2368798 0.3306287 0.3529765 0.3955635 0.4351582 0.5075769 0.5343566 0.5448433 0.5459745 0.5820805 0.6095901 0.6100717 0.6154625 0.7447445 0.8085673 0.9243164 0.9730642 0.9737224 0.9830692 1.0976549 1.1067493 1.1205082 1.2486307 1.2875399 1.4328534 1.4357645 1.4805234 1.4853626 1.5247961 1.5639302 1.5755357 1.6104223 1.6379567 1.6795185 1.6864861 1.7179238 1.8109429 1.8129806 1.8361948 1.8576688 1.8838975 1.8938658 1.9461708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04842 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877487 -1.9874258 -1.9839623 -1.9835353 -1.9834131 -1.9833776 -1.9816062 -1.9813189 -1.9779747 -1.9778570 -1.9777457 -1.9774922 -1.9771844 -1.9770817 -1.9768697 -1.9766343 -1.9749605 -1.9743674 -1.9732849 -1.9728507 -0.4310373 -0.2489166 -0.1704645 -0.1373023 0.1669957 0.2368391 0.3305314 0.3534139 0.3954037 0.4348883 0.5075721 0.5343690 0.5448411 0.5459734 0.5820996 0.6095940 0.6100805 0.6154725 0.7447306 0.8085227 0.9247603 0.9731123 0.9737837 0.9832734 1.0976540 1.1061712 1.1205138 1.2486069 1.2874933 1.4329983 1.4358914 1.4808601 1.4852251 1.5245483 1.5639130 1.5754833 1.6105011 1.6379346 1.6792268 1.6864554 1.7175766 1.8114453 1.8128578 1.8365636 1.8577557 1.8833346 1.8933671 1.9461136 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04730 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877488 -1.9874257 -1.9839624 -1.9835352 -1.9834131 -1.9833776 -1.9816063 -1.9813188 -1.9779747 -1.9778569 -1.9777458 -1.9774921 -1.9771842 -1.9770818 -1.9768696 -1.9766345 -1.9749608 -1.9743673 -1.9732848 -1.9728505 -0.4310663 -0.2487801 -0.1705610 -0.1373115 0.1669934 0.2367993 0.3304363 0.3538472 0.3952415 0.4346217 0.5075604 0.5343767 0.5448389 0.5459723 0.5821063 0.6095979 0.6100858 0.6154823 0.7447170 0.8084791 0.9251967 0.9731593 0.9738433 0.9834736 1.0976531 1.1056021 1.1205194 1.2485827 1.2874458 1.4331402 1.4360133 1.4811972 1.4850898 1.5242987 1.5638956 1.5754321 1.6105771 1.6379141 1.6789371 1.6864254 1.7172323 1.8119440 1.8127378 1.8369221 1.8578406 1.8827769 1.8928699 1.9460454 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04617 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877489 -1.9874257 -1.9839626 -1.9835350 -1.9834131 -1.9833775 -1.9816063 -1.9813187 -1.9779748 -1.9778569 -1.9777458 -1.9774919 -1.9771841 -1.9770820 -1.9768696 -1.9766347 -1.9749610 -1.9743672 -1.9732847 -1.9728504 -0.4310947 -0.2486464 -0.1706556 -0.1373205 0.1669911 0.2367605 0.3303432 0.3542769 0.3950772 0.4343608 0.5075490 0.5343842 0.5448368 0.5459713 0.5821129 0.6096016 0.6100909 0.6154919 0.7447037 0.8084365 0.9256253 0.9732052 0.9739014 0.9836702 1.0976522 1.1050430 1.1205248 1.2485591 1.2873993 1.4332796 1.4361312 1.4815346 1.4849566 1.5240477 1.5638783 1.5753821 1.6106530 1.6378959 1.6786527 1.6863962 1.7168943 1.8124387 1.8126205 1.8372793 1.8579236 1.8822245 1.8923772 1.9459790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04505 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877490 -1.9874256 -1.9839627 -1.9835349 -1.9834131 -1.9833775 -1.9816064 -1.9813186 -1.9779748 -1.9778568 -1.9777459 -1.9774918 -1.9771840 -1.9770821 -1.9768695 -1.9766349 -1.9749612 -1.9743672 -1.9732846 -1.9728502 -0.4311224 -0.2485156 -0.1707484 -0.1373293 0.1669889 0.2367229 0.3302523 0.3547028 0.3949109 0.4341055 0.5075378 0.5343915 0.5448348 0.5459703 0.5821194 0.6096053 0.6100960 0.6155013 0.7446908 0.8083949 0.9260460 0.9732500 0.9739581 0.9838631 1.0976514 1.1044940 1.1205300 1.2485360 1.2873538 1.4334165 1.4362451 1.4818721 1.4848258 1.5237955 1.5638612 1.5753332 1.6107286 1.6378798 1.6783737 1.6863679 1.7165629 1.8125060 1.8129293 1.8376351 1.8580047 1.8816776 1.8918893 1.9459142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04392 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877490 -1.9874256 -1.9839628 -1.9835348 -1.9834131 -1.9833775 -1.9816064 -1.9813185 -1.9779749 -1.9778567 -1.9777460 -1.9774917 -1.9771839 -1.9770823 -1.9768694 -1.9766351 -1.9749614 -1.9743671 -1.9732845 -1.9728501 -0.4311494 -0.2483877 -0.1708392 -0.1373378 0.1669866 0.2366863 0.3301636 0.3551246 0.3947427 0.4338560 0.5075270 0.5343986 0.5448328 0.5459693 0.5821257 0.6096089 0.6101009 0.6155105 0.7446781 0.8083543 0.9264587 0.9732937 0.9740134 0.9840523 1.0976506 1.1039554 1.1205351 1.2485135 1.2873094 1.4335508 1.4363551 1.4822095 1.4846973 1.5235423 1.5638443 1.5752854 1.6108040 1.6378657 1.6781003 1.6863404 1.7162380 1.8123942 1.8134155 1.8379891 1.8580839 1.8811365 1.8914063 1.9458512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04279 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877491 -1.9874256 -1.9839629 -1.9835347 -1.9834131 -1.9833774 -1.9816065 -1.9813184 -1.9779749 -1.9778567 -1.9777461 -1.9774916 -1.9771838 -1.9770824 -1.9768694 -1.9766353 -1.9749616 -1.9743670 -1.9732844 -1.9728499 -0.4311757 -0.2482626 -0.1709280 -0.1373462 0.1669843 0.2366508 0.3300770 0.3555423 0.3945727 0.4336123 0.5075164 0.5344055 0.5448309 0.5459683 0.5821319 0.6096124 0.6101057 0.6155194 0.7446659 0.8083148 0.9268632 0.9733363 0.9740673 0.9842376 1.0976498 1.1034274 1.1205402 1.2484916 1.2872659 1.4336826 1.4364612 1.4825464 1.4845711 1.5232882 1.5638275 1.5752388 1.6108789 1.6378536 1.6778324 1.6863136 1.7159198 1.8122852 1.8138971 1.8383413 1.8581611 1.8806014 1.8909286 1.9457898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04167 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877492 -1.9874255 -1.9839630 -1.9835346 -1.9834132 -1.9833774 -1.9816065 -1.9813183 -1.9779750 -1.9778566 -1.9777461 -1.9774915 -1.9771837 -1.9770826 -1.9768693 -1.9766354 -1.9749618 -1.9743670 -1.9732843 -1.9728498 -0.4312013 -0.2481405 -0.1710149 -0.1373543 0.1669821 0.2366163 0.3299925 0.3559556 0.3944011 0.4333744 0.5075060 0.5344123 0.5448290 0.5459674 0.5821380 0.6096158 0.6101104 0.6155281 0.7446539 0.8082762 0.9272593 0.9733778 0.9741198 0.9844191 1.0976490 1.1029101 1.1205450 1.2484703 1.2872235 1.4338117 1.4365636 1.4828826 1.4844475 1.5230335 1.5638110 1.5751933 1.6109533 1.6378433 1.6775702 1.6862877 1.7156084 1.8121790 1.8143738 1.8386914 1.8582363 1.8800726 1.8904562 1.9457301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04054 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877493 -1.9874255 -1.9839631 -1.9835345 -1.9834132 -1.9833773 -1.9816065 -1.9813181 -1.9779750 -1.9778566 -1.9777462 -1.9774914 -1.9771836 -1.9770827 -1.9768692 -1.9766356 -1.9749620 -1.9743669 -1.9732842 -1.9728497 -0.4312262 -0.2480213 -0.1710998 -0.1373622 0.1669799 0.2365828 0.3299102 0.3563643 0.3942280 0.4331425 0.5074960 0.5344188 0.5448271 0.5459665 0.5821439 0.6096191 0.6101149 0.6155366 0.7446423 0.8082387 0.9276470 0.9734182 0.9741709 0.9845966 1.0976483 1.1024036 1.1205498 1.2484495 1.2871822 1.4339381 1.4366623 1.4832177 1.4843263 1.5227785 1.5637946 1.5751490 1.6110272 1.6378347 1.6773138 1.6862625 1.7153039 1.8120755 1.8148453 1.8390391 1.8583096 1.8795503 1.8899895 1.9456721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03941 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877493 -1.9874255 -1.9839633 -1.9835344 -1.9834132 -1.9833773 -1.9816066 -1.9813180 -1.9779750 -1.9778565 -1.9777462 -1.9774913 -1.9771835 -1.9770828 -1.9768692 -1.9766358 -1.9749622 -1.9743668 -1.9732841 -1.9728495 -0.4312505 -0.2479050 -0.1711826 -0.1373699 0.1669777 0.2365504 0.3298301 0.3567681 0.3940536 0.4329165 0.5074862 0.5344251 0.5448253 0.5459656 0.5821496 0.6096223 0.6101193 0.6155449 0.7446310 0.8082022 0.9280261 0.9734575 0.9742206 0.9847703 1.0976476 1.1019083 1.1205544 1.2484293 1.2871419 1.4340617 1.4367574 1.4835515 1.4842077 1.5225233 1.5637785 1.5751059 1.6111004 1.6378278 1.6770632 1.6862381 1.7150064 1.8119748 1.8153114 1.8393843 1.8583810 1.8790349 1.8895287 1.9456158 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03829 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877494 -1.9874254 -1.9839634 -1.9835343 -1.9834132 -1.9833773 -1.9816066 -1.9813179 -1.9779751 -1.9778565 -1.9777463 -1.9774912 -1.9771834 -1.9770830 -1.9768691 -1.9766359 -1.9749624 -1.9743668 -1.9732840 -1.9728494 -0.4312741 -0.2477918 -0.1712634 -0.1373774 0.1669755 0.2365190 0.3297521 0.3571670 0.3938780 0.4326965 0.5074767 0.5344312 0.5448236 0.5459647 0.5821553 0.6096255 0.6101237 0.6155529 0.7446200 0.8081667 0.9283963 0.9734957 0.9742688 0.9849399 1.0976470 1.1014243 1.1205589 1.2484096 1.2871026 1.4341826 1.4368490 1.4838836 1.4840917 1.5222683 1.5637626 1.5750640 1.6111728 1.6378225 1.6768186 1.6862145 1.7147160 1.8118769 1.8157718 1.8397265 1.8584504 1.8785265 1.8890740 1.9455611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03716 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142204 -1.9877495 -1.9874254 -1.9839635 -1.9835342 -1.9834132 -1.9833772 -1.9816066 -1.9813178 -1.9779751 -1.9778564 -1.9777463 -1.9774910 -1.9771833 -1.9770831 -1.9768691 -1.9766361 -1.9749626 -1.9743667 -1.9732839 -1.9728493 -0.4312969 -0.2476815 -0.1713421 -0.1373846 0.1669733 0.2364886 0.3296763 0.3575606 0.3937016 0.4324826 0.5074675 0.5344372 0.5448219 0.5459639 0.5821607 0.6096285 0.6101278 0.6155607 0.7446094 0.8081323 0.9287577 0.9735327 0.9743156 0.9851054 1.0976463 1.1009518 1.1205632 1.2483905 1.2870644 1.4343006 1.4369371 1.4839784 1.4842138 1.5220137 1.5637469 1.5750232 1.6112443 1.6378186 1.6765799 1.6861916 1.7144327 1.8117818 1.8162262 1.8400657 1.8585178 1.8780255 1.8886258 1.9455081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03604 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877495 -1.9874254 -1.9839636 -1.9835341 -1.9834132 -1.9833772 -1.9816067 -1.9813177 -1.9779751 -1.9778563 -1.9777464 -1.9774909 -1.9771833 -1.9770832 -1.9768690 -1.9766363 -1.9749628 -1.9743667 -1.9732838 -1.9728492 -0.4313192 -0.2475743 -0.1714188 -0.1373917 0.1669712 0.2364592 0.3296027 0.3579486 0.3935244 0.4322748 0.5074586 0.5344429 0.5448203 0.5459631 0.5821661 0.6096315 0.6101319 0.6155683 0.7445990 0.8080988 0.9291100 0.9735687 0.9743611 0.9852669 1.0976457 1.1004909 1.1205674 1.2483720 1.2870273 1.4344157 1.4370218 1.4838678 1.4845416 1.5217598 1.5637316 1.5749836 1.6113149 1.6378160 1.6763473 1.6861695 1.7141567 1.8116895 1.8166742 1.8404015 1.8585833 1.8775323 1.8881842 1.9454567 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03491 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877496 -1.9874253 -1.9839637 -1.9835340 -1.9834132 -1.9833771 -1.9816067 -1.9813176 -1.9779752 -1.9778563 -1.9777464 -1.9774908 -1.9771832 -1.9770833 -1.9768689 -1.9766364 -1.9749630 -1.9743666 -1.9732837 -1.9728491 -0.4313407 -0.2474701 -0.1714933 -0.1373985 0.1669691 0.2364307 0.3295313 0.3583308 0.3933468 0.4320731 0.5074499 0.5344485 0.5448187 0.5459623 0.5821712 0.6096343 0.6101359 0.6155756 0.7445891 0.8080664 0.9294531 0.9736036 0.9744051 0.9854241 1.0976452 1.1000419 1.1205715 1.2483541 1.2869912 1.4345279 1.4371032 1.4837600 1.4848667 1.5215068 1.5637165 1.5749452 1.6113845 1.6378147 1.6761209 1.6861481 1.7138881 1.8116000 1.8171156 1.8407335 1.8586467 1.8770471 1.8877496 1.9454069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03378 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877496 -1.9874253 -1.9839637 -1.9835339 -1.9834133 -1.9833771 -1.9816067 -1.9813175 -1.9779752 -1.9778562 -1.9777465 -1.9774907 -1.9771831 -1.9770835 -1.9768689 -1.9766365 -1.9749631 -1.9743665 -1.9732836 -1.9728489 -0.4313615 -0.2473690 -0.1715657 -0.1374052 0.1669671 0.2364033 0.3294622 0.3587070 0.3931689 0.4318777 0.5074415 0.5344539 0.5448171 0.5459616 0.5821762 0.6096371 0.6101397 0.6155828 0.7445794 0.8080351 0.9297868 0.9736374 0.9744477 0.9855772 1.0976446 1.0996048 1.1205755 1.2483367 1.2869562 1.4346370 1.4371813 1.4836550 1.4851887 1.5212552 1.5637017 1.5749079 1.6114529 1.6378146 1.6759007 1.6861275 1.7136269 1.8115133 1.8175499 1.8410615 1.8587083 1.8765704 1.8873223 1.9453588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03266 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877497 -1.9874253 -1.9839638 -1.9835338 -1.9834133 -1.9833771 -1.9816068 -1.9813174 -1.9779752 -1.9778562 -1.9777465 -1.9774906 -1.9771830 -1.9770836 -1.9768688 -1.9766367 -1.9749633 -1.9743665 -1.9732835 -1.9728488 -0.4313817 -0.2472710 -0.1716359 -0.1374116 0.1669651 0.2363769 0.3293952 0.3590768 0.3929911 0.4316884 0.5074334 0.5344590 0.5448156 0.5459608 0.5821811 0.6096398 0.6101434 0.6155897 0.7445700 0.8080047 0.9301111 0.9736701 0.9744889 0.9857259 1.0976441 1.0991800 1.1205793 1.2483199 1.2869224 1.4347431 1.4372562 1.4835529 1.4855073 1.5210053 1.5636872 1.5748719 1.6115201 1.6378155 1.6756868 1.6861076 1.7133733 1.8114294 1.8179768 1.8413852 1.8587678 1.8761025 1.8869027 1.9453123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03153 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877498 -1.9874253 -1.9839639 -1.9835338 -1.9834133 -1.9833770 -1.9816068 -1.9813173 -1.9779753 -1.9778562 -1.9777466 -1.9774905 -1.9771829 -1.9770837 -1.9768688 -1.9766368 -1.9749635 -1.9743664 -1.9732834 -1.9728487 -0.4314012 -0.2471761 -0.1717039 -0.1374178 0.1669631 0.2363514 0.3293304 0.3594399 0.3928135 0.4315054 0.5074255 0.5344641 0.5448142 0.5459601 0.5821858 0.6096424 0.6101470 0.6155963 0.7445610 0.8079753 0.9304258 0.9737016 0.9745287 0.9858703 1.0976436 1.0987676 1.1205830 1.2483037 1.2868896 1.4348461 1.4373280 1.4834537 1.4858220 1.5207573 1.5636731 1.5748370 1.6115859 1.6378175 1.6754793 1.6860885 1.7131273 1.8113483 1.8183960 1.8417042 1.8588253 1.8756437 1.8864910 1.9452675 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03041 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877498 -1.9874252 -1.9839640 -1.9835337 -1.9834133 -1.9833770 -1.9816068 -1.9813172 -1.9779753 -1.9778561 -1.9777466 -1.9774904 -1.9771828 -1.9770838 -1.9768687 -1.9766370 -1.9749636 -1.9743664 -1.9732833 -1.9728486 -0.4314200 -0.2470844 -0.1717698 -0.1374237 0.1669612 0.2363269 0.3292679 0.3597960 0.3926366 0.4313286 0.5074180 0.5344689 0.5448128 0.5459594 0.5821904 0.6096449 0.6101504 0.6156028 0.7445523 0.8079470 0.9307307 0.9737321 0.9745671 0.9860104 1.0976431 1.0983678 1.1205866 1.2482880 1.2868579 1.4349460 1.4373967 1.4833574 1.4861325 1.5205116 1.5636593 1.5748034 1.6116504 1.6378203 1.6752783 1.6860700 1.7128891 1.8112700 1.8188069 1.8420181 1.8588809 1.8751945 1.8860876 1.9452242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02928 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877499 -1.9874252 -1.9839641 -1.9835336 -1.9834133 -1.9833769 -1.9816068 -1.9813171 -1.9779753 -1.9778561 -1.9777466 -1.9774903 -1.9771828 -1.9770839 -1.9768686 -1.9766371 -1.9749638 -1.9743663 -1.9732832 -1.9728485 -0.4314381 -0.2469958 -0.1718334 -0.1374295 0.1669593 0.2363033 0.3292075 0.3601448 0.3924606 0.4311581 0.5074107 0.5344735 0.5448115 0.5459588 0.5821948 0.6096474 0.6101538 0.6156090 0.7445439 0.8079197 0.9310258 0.9737615 0.9746041 0.9861459 1.0976426 1.0979807 1.1205901 1.2482729 1.2868273 1.4350427 1.4374624 1.4832643 1.4864383 1.5202687 1.5636459 1.5747709 1.6117134 1.6378238 1.6750838 1.6860523 1.7126587 1.8111946 1.8192093 1.8423266 1.8589345 1.8747552 1.8856930 1.9451826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02815 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877499 -1.9874252 -1.9839642 -1.9835335 -1.9834133 -1.9833769 -1.9816068 -1.9813170 -1.9779753 -1.9778560 -1.9777467 -1.9774903 -1.9771827 -1.9770840 -1.9768686 -1.9766372 -1.9749639 -1.9743663 -1.9732831 -1.9728484 -0.4314555 -0.2469103 -0.1718948 -0.1374350 0.1669575 0.2362807 0.3291494 0.3604859 0.3922859 0.4309940 0.5074037 0.5344780 0.5448102 0.5459581 0.5821990 0.6096497 0.6101570 0.6156150 0.7445358 0.8078935 0.9313108 0.9737897 0.9746397 0.9862770 1.0976066 1.0976422 1.1205934 1.2482584 1.2867978 1.4351362 1.4375252 1.4831741 1.4867391 1.5200289 1.5636329 1.5747396 1.6117749 1.6378281 1.6748960 1.6860353 1.7124362 1.8111219 1.8196026 1.8426293 1.8589860 1.8743265 1.8853074 1.9451426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02703 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877500 -1.9874251 -1.9839642 -1.9835335 -1.9834133 -1.9833769 -1.9816068 -1.9813169 -1.9779754 -1.9778560 -1.9777467 -1.9774902 -1.9771826 -1.9770841 -1.9768685 -1.9766373 -1.9749640 -1.9743663 -1.9732830 -1.9728483 -0.4314722 -0.2468281 -0.1719540 -0.1374404 0.1669557 0.2362590 0.3290936 0.3608189 0.3921127 0.4308362 0.5073969 0.5344822 0.5448089 0.5459575 0.5822031 0.6096519 0.6101600 0.6156208 0.7445281 0.8078682 0.9315858 0.9738169 0.9746739 0.9864035 1.0972455 1.0976418 1.1205966 1.2482445 1.2867694 1.4352264 1.4375850 1.4830871 1.4870342 1.5197926 1.5636202 1.5747096 1.6118346 1.6378330 1.6747148 1.6860190 1.7122216 1.8110521 1.8199864 1.8429257 1.8590356 1.8739085 1.8849313 1.9451042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02590 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877500 -1.9874251 -1.9839643 -1.9835334 -1.9834133 -1.9833768 -1.9816068 -1.9813168 -1.9779754 -1.9778559 -1.9777467 -1.9774901 -1.9771825 -1.9770842 -1.9768685 -1.9766374 -1.9749642 -1.9743662 -1.9732829 -1.9728482 -0.4314883 -0.2467491 -0.1720109 -0.1374455 0.1669540 0.2362383 0.3290400 0.3611435 0.3919416 0.4306848 0.5073904 0.5344863 0.5448077 0.5459569 0.5822071 0.6096541 0.6101630 0.6156263 0.7445207 0.8078440 0.9318505 0.9738429 0.9747067 0.9865253 1.0968978 1.0976414 1.1205996 1.2482311 1.2867421 1.4353133 1.4376420 1.4830033 1.4873233 1.5195602 1.5636080 1.5746807 1.6118927 1.6378385 1.6745405 1.6860034 1.7120152 1.8109851 1.8203603 1.8432155 1.8590832 1.8735019 1.8845652 1.9450673 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02477 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877500 -1.9874251 -1.9839644 -1.9835334 -1.9834133 -1.9833768 -1.9816068 -1.9813167 -1.9779754 -1.9778559 -1.9777467 -1.9774900 -1.9771825 -1.9770842 -1.9768684 -1.9766376 -1.9749643 -1.9743662 -1.9732828 -1.9728482 -0.4315037 -0.2466733 -0.1720654 -0.1374504 0.1669523 0.2362185 0.3289886 0.3614592 0.3917728 0.4305397 0.5073842 0.5344902 0.5448066 0.5459564 0.5822108 0.6096561 0.6101658 0.6156316 0.7445136 0.8078208 0.9321049 0.9738678 0.9747381 0.9866425 1.0965634 1.0976410 1.1206025 1.2482183 1.2867160 1.4353968 1.4376962 1.4829227 1.4876059 1.5193322 1.5635961 1.5746531 1.6119489 1.6378444 1.6743729 1.6859885 1.7118169 1.8109209 1.8207237 1.8434982 1.8591288 1.8731072 1.8842094 1.9450321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02365 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397229 -3.2397052 -3.2142426 -3.2142204 -1.9877501 -1.9874251 -1.9839644 -1.9835333 -1.9834133 -1.9833768 -1.9816068 -1.9813166 -1.9779754 -1.9778559 -1.9777467 -1.9774899 -1.9771824 -1.9770843 -1.9768684 -1.9766377 -1.9749644 -1.9743661 -1.9732826 -1.9728481 -0.4315184 -0.2466008 -0.1721177 -0.1374551 0.1669507 0.2361996 0.3289395 0.3617657 0.3916068 0.4304011 0.5073783 0.5344940 0.5448055 0.5459559 0.5822144 0.6096581 0.6101686 0.6156366 0.7445068 0.8077987 0.9323488 0.9738917 0.9747681 0.9867549 1.0962427 1.0976406 1.1206053 1.2482060 1.2866910 1.4354769 1.4377477 1.4828453 1.4878814 1.5191091 1.5635847 1.5746267 1.6120032 1.6378506 1.6742123 1.6859743 1.7116268 1.8108596 1.8210763 1.8437734 1.8591723 1.8727247 1.8838644 1.9449985 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02252 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397229 -3.2397052 -3.2142426 -3.2142204 -1.9877501 -1.9874251 -1.9839645 -1.9835332 -1.9834134 -1.9833767 -1.9816068 -1.9813165 -1.9779754 -1.9778558 -1.9777467 -1.9774898 -1.9771823 -1.9770844 -1.9768683 -1.9766378 -1.9749645 -1.9743661 -1.9732825 -1.9728480 -0.4315324 -0.2465315 -0.1721677 -0.1374595 0.1669491 0.2361816 0.3288926 0.3620624 0.3914440 0.4302689 0.5073727 0.5344975 0.5448045 0.5459554 0.5822179 0.6096600 0.6101711 0.6156415 0.7445003 0.8077776 0.9325822 0.9739144 0.9747967 0.9868626 1.0959357 1.0976403 1.1206080 1.2481944 1.2866671 1.4355536 1.4377964 1.4827713 1.4881495 1.5188914 1.5635738 1.5746014 1.6120555 1.6378571 1.6740587 1.6859608 1.7114450 1.8108011 1.8214174 1.8440405 1.8592139 1.8723551 1.8835307 1.9449664 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02140 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397229 -3.2397052 -3.2142426 -3.2142204 -1.9877502 -1.9874250 -1.9839646 -1.9835332 -1.9834134 -1.9833767 -1.9816068 -1.9813164 -1.9779754 -1.9778558 -1.9777467 -1.9774897 -1.9771823 -1.9770845 -1.9768682 -1.9766379 -1.9749646 -1.9743661 -1.9732824 -1.9728479 -0.4315457 -0.2464655 -0.1722153 -0.1374638 0.1669476 0.2361645 0.3288480 0.3623490 0.3912848 0.4301430 0.5073673 0.5345009 0.5448035 0.5459549 0.5822212 0.6096618 0.6101736 0.6156461 0.7444942 0.8077575 0.9328048 0.9739360 0.9748239 0.9869653 1.0956426 1.0976400 1.1206105 1.2481833 1.2866444 1.4356268 1.4378425 1.4827006 1.4884094 1.5186794 1.5635632 1.5745774 1.6121059 1.6378639 1.6739121 1.6859480 1.7112716 1.8107454 1.8217465 1.8442991 1.8592534 1.8719988 1.8832088 1.9449360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02027 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397229 -3.2397052 -3.2142426 -3.2142204 -1.9877502 -1.9874250 -1.9839646 -1.9835331 -1.9834134 -1.9833767 -1.9816068 -1.9813163 -1.9779755 -1.9778558 -1.9777468 -1.9774896 -1.9771822 -1.9770846 -1.9768682 -1.9766380 -1.9749647 -1.9743660 -1.9732823 -1.9728478 -0.4315584 -0.2464027 -0.1722606 -0.1374678 0.1669462 0.2361484 0.3288056 0.3626250 0.3911297 0.4300236 0.5073622 0.5345041 0.5448025 0.5459544 0.5822243 0.6096635 0.6101759 0.6156505 0.7444883 0.8077384 0.9330167 0.9739565 0.9748497 0.9870632 1.0953636 1.0976397 1.1206129 1.2481727 1.2866228 1.4356965 1.4378860 1.4826332 1.4886608 1.5184738 1.5635532 1.5745547 1.6121540 1.6378707 1.6737726 1.6859359 1.7111067 1.8106926 1.8220632 1.8445488 1.8592910 1.8716563 1.8828991 1.9449071 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01914 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877502 -1.9874250 -1.9839647 -1.9835331 -1.9834134 -1.9833767 -1.9816068 -1.9813162 -1.9779755 -1.9778557 -1.9777468 -1.9774896 -1.9771821 -1.9770846 -1.9768681 -1.9766380 -1.9749648 -1.9743660 -1.9732822 -1.9728478 -0.4315703 -0.2463433 -0.1723035 -0.1374716 0.1669449 0.2361331 0.3287656 0.3628899 0.3909791 0.4299107 0.5073574 0.5345071 0.5448016 0.5459540 0.5822273 0.6096651 0.6101781 0.6156546 0.7444828 0.8077203 0.9332177 0.9739759 0.9748741 0.9871561 1.0950988 1.0976394 1.1206152 1.2481628 1.2866024 1.4357626 1.4379269 1.4825693 1.4889030 1.5182751 1.5635436 1.5745331 1.6122000 1.6378776 1.6736403 1.6859244 1.7109502 1.8106426 1.8223669 1.8447889 1.8593265 1.8713283 1.8826021 1.9448798 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01802 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877503 -1.9874250 -1.9839647 -1.9835331 -1.9834134 -1.9833766 -1.9816068 -1.9813161 -1.9779755 -1.9778557 -1.9777468 -1.9774895 -1.9771821 -1.9770847 -1.9768681 -1.9766381 -1.9749649 -1.9743660 -1.9732821 -1.9728477 -0.4315816 -0.2462872 -0.1723440 -0.1374752 0.1669436 0.2361188 0.3287277 0.3631433 0.3908336 0.4298042 0.5073529 0.5345100 0.5448008 0.5459536 0.5822301 0.6096666 0.6101802 0.6156585 0.7444776 0.8077033 0.9334077 0.9739942 0.9748971 0.9872441 1.0948483 1.0976392 1.1206173 1.2481534 1.2865831 1.4358252 1.4379652 1.4825088 1.4891354 1.5180837 1.5635346 1.5745128 1.6122438 1.6378846 1.6735152 1.6859136 1.7108024 1.8105954 1.8226570 1.8450190 1.8593600 1.8710152 1.8823185 1.9448541 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01689 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877503 -1.9874250 -1.9839648 -1.9835330 -1.9834134 -1.9833766 -1.9816068 -1.9813160 -1.9779755 -1.9778557 -1.9777468 -1.9774894 -1.9771820 -1.9770848 -1.9768680 -1.9766382 -1.9749650 -1.9743659 -1.9732819 -1.9728476 -0.4315922 -0.2462345 -0.1723822 -0.1374786 0.1669424 0.2361053 0.3286922 0.3633846 0.3906936 0.4297041 0.5073486 0.5345127 0.5448000 0.5459532 0.5822327 0.6096680 0.6101822 0.6156622 0.7444727 0.8076873 0.9335867 0.9740114 0.9749187 0.9873269 1.0946124 1.0976389 1.1206194 1.2481445 1.2865649 1.4358841 1.4380011 1.4824518 1.4893576 1.5179003 1.5635260 1.5744936 1.6122852 1.6378914 1.6733974 1.6859035 1.7106632 1.8105511 1.8229331 1.8452386 1.8593915 1.8707176 1.8820486 1.9448299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01577 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877503 -1.9874250 -1.9839648 -1.9835330 -1.9834134 -1.9833766 -1.9816068 -1.9813159 -1.9779755 -1.9778556 -1.9777467 -1.9774893 -1.9771820 -1.9770848 -1.9768680 -1.9766383 -1.9749651 -1.9743659 -1.9732818 -1.9728476 -0.4316021 -0.2461851 -0.1724179 -0.1374817 0.1669412 0.2360927 0.3286590 0.3636133 0.3905596 0.4296105 0.5073446 0.5345152 0.5447993 0.5459528 0.5822352 0.6096694 0.6101840 0.6156656 0.7444682 0.8076724 0.9337546 0.9740275 0.9749389 0.9874047 1.0943910 1.0976387 1.1206212 1.2481363 1.2865479 1.4359394 1.4380344 1.4823983 1.4895689 1.5177253 1.5635179 1.5744757 1.6123243 1.6378981 1.6732869 1.6858940 1.7105326 1.8105097 1.8231945 1.8454472 1.8594209 1.8704360 1.8817930 1.9448073 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01464 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877503 -1.9874249 -1.9839649 -1.9835329 -1.9834134 -1.9833765 -1.9816068 -1.9813158 -1.9779755 -1.9778556 -1.9777467 -1.9774893 -1.9771819 -1.9770849 -1.9768679 -1.9766383 -1.9749652 -1.9743659 -1.9732817 -1.9728475 -0.4316113 -0.2461390 -0.1724513 -0.1374847 0.1669401 0.2360811 0.3286280 0.3638290 0.3904321 0.4295233 0.5073409 0.5345175 0.5447986 0.5459525 0.5822375 0.6096706 0.6101857 0.6156689 0.7444639 0.8076585 0.9339112 0.9740424 0.9749577 0.9874773 1.0941843 1.0976385 1.1206230 1.2481286 1.2865321 1.4359910 1.4380654 1.4823484 1.4897688 1.5175594 1.5635104 1.5744591 1.6123609 1.6379046 1.6731838 1.6858852 1.7104109 1.8104711 1.8234407 1.8456441 1.8594484 1.8701710 1.8815523 1.9447863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01351 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877504 -1.9874249 -1.9839649 -1.9835329 -1.9834134 -1.9833765 -1.9816067 -1.9813157 -1.9779755 -1.9778556 -1.9777467 -1.9774892 -1.9771819 -1.9770849 -1.9768679 -1.9766384 -1.9749653 -1.9743658 -1.9732816 -1.9728475 -0.4316199 -0.2460963 -0.1724822 -0.1374874 0.1669392 0.2360702 0.3285993 0.3640312 0.3903116 0.4294426 0.5073375 0.5345197 0.5447980 0.5459522 0.5822396 0.6096718 0.6101873 0.6156718 0.7444600 0.8076456 0.9340565 0.9740563 0.9749751 0.9875447 1.0939925 1.0976383 1.1206246 1.2481215 1.2865174 1.4360389 1.4380939 1.4823021 1.4899567 1.5174031 1.5635033 1.5744436 1.6123950 1.6379109 1.6730882 1.6858771 1.7102979 1.8104354 1.8236713 1.8458290 1.8594738 1.8699230 1.8813269 1.9447668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01239 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877504 -1.9874307 -1.9839649 -1.9835345 -1.9834140 -1.9833786 -1.9816214 -1.9813438 -1.9779910 -1.9778608 -1.9777526 -1.9775148 -1.9771818 -1.9771040 -1.9768740 -1.9766401 -1.9749833 -1.9743667 -1.9732898 -1.9728489 -0.4316277 -0.2460571 -0.1725108 -0.1374900 0.1669382 0.2360602 0.3285729 0.3642188 0.3901983 0.4293663 0.5073341 0.5345214 0.5447955 0.5459477 0.5822398 0.6096720 0.6101830 0.6156582 0.7444559 0.8076333 0.9341903 0.9740690 0.9749911 0.9876062 1.0938147 1.0976374 1.1206259 1.2481149 1.2865037 1.4360827 1.4381201 1.4822589 1.4901312 1.5172560 1.5634951 1.5744248 1.6124265 1.6379163 1.6729995 1.6858683 1.7101933 1.8104018 1.8238740 1.8460012 1.8594970 1.8696882 1.8811172 1.9447485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01126 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877504 -1.9874307 -1.9839650 -1.9835345 -1.9834140 -1.9833786 -1.9816214 -1.9813438 -1.9779910 -1.9778608 -1.9777526 -1.9775148 -1.9771818 -1.9771040 -1.9768740 -1.9766401 -1.9749834 -1.9743667 -1.9732897 -1.9728489 -0.4316349 -0.2460212 -0.1725369 -0.1374923 0.1669374 0.2360512 0.3285487 0.3643924 0.3900932 0.4292985 0.5073312 0.5345232 0.5447950 0.5459474 0.5822416 0.6096729 0.6101843 0.6156607 0.7444526 0.8076225 0.9343128 0.9740806 0.9750058 0.9876631 1.0936529 1.0976372 1.1206273 1.2481090 1.2864914 1.4361231 1.4381439 1.4822197 1.4902934 1.5171204 1.5634891 1.5744118 1.6124555 1.6379219 1.6729189 1.6858615 1.7100981 1.8103718 1.8240714 1.8461604 1.8595184 1.8694762 1.8809240 1.9447321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01014 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874307 -1.9839650 -1.9835344 -1.9834140 -1.9833785 -1.9816214 -1.9813438 -1.9779910 -1.9778607 -1.9777526 -1.9775147 -1.9771818 -1.9771041 -1.9768740 -1.9766402 -1.9749834 -1.9743667 -1.9732896 -1.9728489 -0.4316414 -0.2459887 -0.1725604 -0.1374944 0.1669366 0.2360430 0.3285269 0.3645512 0.3899966 0.4292371 0.5073286 0.5345249 0.5447945 0.5459471 0.5822433 0.6096738 0.6101855 0.6156629 0.7444496 0.8076127 0.9344238 0.9740911 0.9750190 0.9877148 1.0935062 1.0976371 1.1206285 1.2481036 1.2864802 1.4361598 1.4381653 1.4821843 1.4904421 1.5169959 1.5634837 1.5744001 1.6124819 1.6379271 1.6728458 1.6858553 1.7100118 1.8103446 1.8242516 1.8463061 1.8595377 1.8692827 1.8807475 1.9447174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00901 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874307 -1.9839650 -1.9835344 -1.9834140 -1.9833785 -1.9816214 -1.9813438 -1.9779910 -1.9778607 -1.9777526 -1.9775147 -1.9771817 -1.9771041 -1.9768740 -1.9766402 -1.9749835 -1.9743667 -1.9732895 -1.9728488 -0.4316472 -0.2459595 -0.1725815 -0.1374962 0.1669359 0.2360357 0.3285074 0.3646945 0.3899088 0.4291822 0.5073263 0.5345264 0.5447941 0.5459469 0.5822447 0.6096746 0.6101866 0.6156649 0.7444470 0.8076039 0.9345233 0.9741006 0.9750308 0.9877610 1.0933747 1.0976370 1.1206296 1.2480987 1.2864702 1.4361926 1.4381845 1.4821525 1.4905766 1.5168830 1.5634789 1.5743896 1.6125056 1.6379319 1.6727803 1.6858498 1.7099345 1.8103203 1.8244142 1.8464377 1.8595550 1.8691083 1.8805883 1.9447042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00788 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874307 -1.9839651 -1.9835344 -1.9834140 -1.9833785 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771817 -1.9771041 -1.9768740 -1.9766402 -1.9749835 -1.9743667 -1.9732894 -1.9728488 -0.4316524 -0.2459338 -0.1726002 -0.1374978 0.1669353 0.2360292 0.3284901 0.3648220 0.3898302 0.4291338 0.5073242 0.5345277 0.5447937 0.5459467 0.5822460 0.6096753 0.6101876 0.6156666 0.7444446 0.8075961 0.9346112 0.9741089 0.9750413 0.9878019 1.0932584 1.0976368 1.1206306 1.2480944 1.2864614 1.4362216 1.4382013 1.4821244 1.4906964 1.5167822 1.5634745 1.5743803 1.6125266 1.6379362 1.6727224 1.6858450 1.7098662 1.8102988 1.8245587 1.8465550 1.8595703 1.8689534 1.8804467 1.9446925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00676 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874307 -1.9839651 -1.9835344 -1.9834140 -1.9833785 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771041 -1.9768740 -1.9766403 -1.9749836 -1.9743666 -1.9732893 -1.9728488 -0.4316568 -0.2459115 -0.1726163 -0.1374993 0.1669348 0.2360236 0.3284752 0.3649334 0.3897613 0.4290918 0.5073224 0.5345288 0.5447933 0.5459466 0.5822472 0.6096759 0.6101884 0.6156682 0.7444426 0.8075894 0.9346874 0.9741161 0.9750503 0.9878374 1.0931576 1.0976368 1.1206314 1.2480907 1.2864537 1.4362468 1.4382159 1.4821000 1.4908013 1.5166940 1.5634708 1.5743722 1.6125449 1.6379400 1.6726722 1.6858408 1.7098070 1.8102802 1.8246848 1.8466574 1.8595835 1.8688182 1.8803232 1.9446824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00563 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835344 -1.9834140 -1.9833784 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771042 -1.9768740 -1.9766403 -1.9749836 -1.9743666 -1.9732892 -1.9728487 -0.4316606 -0.2458926 -0.1726300 -0.1375005 0.1669343 0.2360189 0.3284625 0.3650282 0.3897024 0.4290563 0.5073209 0.5345297 0.5447931 0.5459464 0.5822481 0.6096764 0.6101891 0.6156695 0.7444408 0.8075838 0.9347520 0.9741222 0.9750580 0.9878675 1.0930722 1.0976367 1.1206321 1.2480876 1.2864472 1.4362681 1.4382282 1.4820794 1.4908907 1.5166186 1.5634676 1.5743654 1.6125604 1.6379433 1.6726297 1.6858372 1.7097568 1.8102645 1.8247921 1.8467447 1.8595947 1.8687033 1.8802180 1.9446739 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00450 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833784 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771042 -1.9768740 -1.9766403 -1.9749836 -1.9743666 -1.9732891 -1.9728487 -0.4316636 -0.2458772 -0.1726412 -0.1375014 0.1669340 0.2360150 0.3284522 0.3651062 0.3896538 0.4290273 0.5073197 0.5345305 0.5447928 0.5459463 0.5822489 0.6096768 0.6101897 0.6156705 0.7444394 0.8075791 0.9348049 0.9741272 0.9750643 0.9878921 1.0930022 1.0976366 1.1206327 1.2480850 1.2864419 1.4362856 1.4382382 1.4820624 1.4909644 1.5165565 1.5634650 1.5743598 1.6125731 1.6379460 1.6725949 1.6858343 1.7097157 1.8102516 1.8248803 1.8468166 1.8596038 1.8686088 1.8801316 1.9446669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00338 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833784 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771042 -1.9768740 -1.9766403 -1.9749836 -1.9743666 -1.9732890 -1.9728487 -0.4316660 -0.2458652 -0.1726500 -0.1375022 0.1669337 0.2360120 0.3284441 0.3651672 0.3896157 0.4290047 0.5073187 0.5345312 0.5447926 0.5459462 0.5822495 0.6096771 0.6101901 0.6156713 0.7444383 0.8075755 0.9348461 0.9741311 0.9750691 0.9879113 1.0929477 1.0976366 1.1206332 1.2480831 1.2864378 1.4362992 1.4382460 1.4820493 1.4910220 1.5165078 1.5634630 1.5743555 1.6125831 1.6379481 1.6725678 1.6858321 1.7096837 1.8102416 1.8249492 1.8468728 1.8596109 1.8685351 1.8800641 1.9446614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00225 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833784 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771815 -1.9771042 -1.9768740 -1.9766403 -1.9749836 -1.9743666 -1.9732889 -1.9728487 -0.4316677 -0.2458566 -0.1726562 -0.1375027 0.1669335 0.2360099 0.3284384 0.3652109 0.3895884 0.4289885 0.5073180 0.5345316 0.5447925 0.5459462 0.5822500 0.6096773 0.6101904 0.6156719 0.7444375 0.8075729 0.9348755 0.9741338 0.9750726 0.9879250 1.0929088 1.0976365 1.1206335 1.2480816 1.2864349 1.4363089 1.4382516 1.4820399 1.4910633 1.5164729 1.5634615 1.5743524 1.6125901 1.6379497 1.6725484 1.6858305 1.7096609 1.8102344 1.8249985 1.8469130 1.8596160 1.8684823 1.8800158 1.9446575 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00113 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833784 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771815 -1.9771042 -1.9768740 -1.9766403 -1.9749837 -1.9743666 -1.9732888 -1.9728487 -0.4316688 -0.2458514 -0.1726599 -0.1375031 0.1669333 0.2360086 0.3284349 0.3652371 0.3895719 0.4289788 0.5073176 0.5345319 0.5447924 0.5459461 0.5822503 0.6096775 0.6101906 0.6156723 0.7444371 0.8075714 0.9348931 0.9741355 0.9750747 0.9879332 1.0928854 1.0976365 1.1206337 1.2480808 1.2864331 1.4363147 1.4382549 1.4820342 1.4910881 1.5164519 1.5634606 1.5743506 1.6125944 1.6379506 1.6725368 1.6858295 1.7096472 1.8102301 1.8250281 1.8469372 1.8596191 1.8684505 1.8799867 1.9446552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5310.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3034.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00000 G MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446562 -3.2446486 -3.2397237 -3.2397057 -3.2142452 -3.2142204 -1.9877505 -1.9874307 -1.9839651 -1.9835343 -1.9834141 -1.9833890 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771838 -1.9771042 -1.9768814 -1.9766405 -1.9749847 -1.9743678 -1.9733395 -1.9728597 -0.4316691 -0.2458497 -0.1726615 -0.1375032 0.1669328 0.2360081 0.3284333 0.3652458 0.3895662 0.4289756 0.5073124 0.5345246 0.5447924 0.5459461 0.5822388 0.6096775 0.6101872 0.6156724 0.7444366 0.8075709 0.9348973 0.9741361 0.9750754 0.9879360 1.0928774 1.0976365 1.1206338 1.2480804 1.2864316 1.4363164 1.4382560 1.4820317 1.4910960 1.5164449 1.5634593 1.5743499 1.6125953 1.6379488 1.6725329 1.6858292 1.7096423 1.8102287 1.8250380 1.8469446 1.8596195 1.8684399 1.8799766 1.9446518 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6372.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2832.107 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00100 0.00000 0.00000 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446562 -3.2446486 -3.2397237 -3.2397057 -3.2142452 -3.2142204 -1.9877505 -1.9874307 -1.9839651 -1.9835343 -1.9834141 -1.9833890 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771838 -1.9771042 -1.9768815 -1.9766405 -1.9749847 -1.9743678 -1.9733395 -1.9728597 -0.4316688 -0.2458501 -0.1726614 -0.1375040 0.1669347 0.2360067 0.3284243 0.3652549 0.3895677 0.4289759 0.5073125 0.5345246 0.5447924 0.5459461 0.5822388 0.6096775 0.6101870 0.6156723 0.7444368 0.8075715 0.9348972 0.9741364 0.9750726 0.9879360 1.0928779 1.0976363 1.1206325 1.2480806 1.2864303 1.4363161 1.4382548 1.4820312 1.4910965 1.5164360 1.5634734 1.5743514 1.6125811 1.6379260 1.6725555 1.6858284 1.7096571 1.8101964 1.8250711 1.8469447 1.8596082 1.8684420 1.8799905 1.9446536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00201 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142439 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833781 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771815 -1.9771042 -1.9768739 -1.9766403 -1.9749836 -1.9743667 -1.9732899 -1.9728485 -0.4316677 -0.2458511 -0.1726608 -0.1375064 0.1669409 0.2360028 0.3283977 0.3652822 0.3895725 0.4289770 0.5073179 0.5345320 0.5447922 0.5459459 0.5822502 0.6096773 0.6101900 0.6156722 0.7444379 0.8075734 0.9348987 0.9741374 0.9750645 0.9879363 1.0928798 1.0976357 1.1206289 1.2480811 1.2864272 1.4363156 1.4382514 1.4820306 1.4910984 1.5164094 1.5635166 1.5743556 1.6125388 1.6378599 1.6726232 1.6858262 1.7097020 1.8101005 1.8251693 1.8469457 1.8595748 1.8684484 1.8800324 1.9446617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00301 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142439 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833781 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771042 -1.9768740 -1.9766403 -1.9749836 -1.9743667 -1.9732899 -1.9728485 -0.4316659 -0.2458529 -0.1726604 -0.1375103 0.1669503 0.2359961 0.3283527 0.3653274 0.3895802 0.4289787 0.5073182 0.5345322 0.5447920 0.5459457 0.5822504 0.6096771 0.6101890 0.6156720 0.7444391 0.8075766 0.9348983 0.9741390 0.9750509 0.9879367 1.0928826 1.0976347 1.1206227 1.2480819 1.2864206 1.4363143 1.4382456 1.4820285 1.4911008 1.5163652 1.5635869 1.5743627 1.6124677 1.6377468 1.6727353 1.6858224 1.7097761 1.8099433 1.8253302 1.8469462 1.8595187 1.8684590 1.8801013 1.9446709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00402 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142439 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833781 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771041 -1.9768740 -1.9766403 -1.9749836 -1.9743667 -1.9732899 -1.9728485 -0.4316635 -0.2458554 -0.1726597 -0.1375159 0.1669635 0.2359867 0.3282900 0.3653905 0.3895910 0.4289811 0.5073186 0.5345325 0.5447917 0.5459453 0.5822507 0.6096767 0.6101876 0.6156717 0.7444408 0.8075810 0.9348979 0.9741413 0.9750318 0.9879373 1.0928865 1.0976333 1.1206141 1.2480830 1.2864114 1.4363125 1.4382376 1.4820254 1.4911042 1.5163036 1.5636850 1.5743726 1.6123683 1.6375896 1.6728910 1.6858172 1.7098796 1.8097287 1.8255502 1.8469470 1.8594407 1.8684738 1.8801971 1.9446839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00502 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142439 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833781 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771041 -1.9768741 -1.9766403 -1.9749836 -1.9743668 -1.9732899 -1.9728486 -0.4316603 -0.2458586 -0.1726589 -0.1375230 0.1669804 0.2359746 0.3282095 0.3654714 0.3896048 0.4289841 0.5073191 0.5345329 0.5447913 0.5459449 0.5822511 0.6096763 0.6101859 0.6156714 0.7444430 0.8075867 0.9348972 0.9741442 0.9750073 0.9879380 1.0928915 1.0976315 1.1206030 1.2480845 1.2863995 1.4363102 1.4382272 1.4820213 1.4911085 1.5162251 1.5638105 1.5743854 1.6122409 1.6373895 1.6730892 1.6858104 1.7100124 1.8094612 1.8258245 1.8469479 1.8593416 1.8684929 1.8803192 1.9447005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00602 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835344 -1.9834140 -1.9833781 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771040 -1.9768742 -1.9766402 -1.9749835 -1.9743668 -1.9732899 -1.9728486 -0.4316564 -0.2458625 -0.1726579 -0.1375317 0.1670011 0.2359598 0.3281118 0.3655697 0.3896217 0.4289879 0.5073197 0.5345334 0.5447908 0.5459443 0.5822515 0.6096758 0.6101838 0.6156709 0.7444456 0.8075936 0.9348965 0.9741478 0.9749773 0.9879388 1.0928977 1.0976293 1.1205895 1.2480862 1.2863850 1.4363074 1.4382146 1.4820160 1.4911138 1.5161301 1.5639633 1.5744010 1.6120857 1.6371480 1.6733284 1.6858022 1.7101742 1.8091460 1.8261481 1.8469491 1.8592220 1.8685162 1.8804667 1.9447207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00703 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835344 -1.9834140 -1.9833782 -1.9816214 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771040 -1.9768744 -1.9766402 -1.9749835 -1.9743668 -1.9732898 -1.9728486 -0.4316519 -0.2458671 -0.1726568 -0.1375420 0.1670256 0.2359423 0.3279968 0.3656853 0.3896416 0.4289923 0.5073205 0.5345340 0.5447902 0.5459437 0.5822521 0.6096751 0.6101813 0.6156704 0.7444488 0.8076018 0.9348956 0.9741520 0.9749419 0.9879398 1.0929049 1.0976267 1.1205736 1.2480883 1.2863678 1.4363041 1.4381997 1.4820095 1.4911201 1.5160190 1.5641427 1.5744194 1.6119030 1.6368668 1.6736069 1.6857925 1.7103646 1.8087883 1.8265156 1.8469506 1.8590830 1.8685438 1.8806389 1.9447447 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00803 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835344 -1.9834140 -1.9833782 -1.9816214 -1.9813438 -1.9779910 -1.9778606 -1.9777528 -1.9775147 -1.9771816 -1.9771039 -1.9768745 -1.9766402 -1.9749835 -1.9743669 -1.9732898 -1.9728487 -0.4316466 -0.2458724 -0.1726554 -0.1375538 0.1670538 0.2359222 0.3278651 0.3658177 0.3896646 0.4289974 0.5073213 0.5345347 0.5447895 0.5459429 0.5822527 0.6096744 0.6101784 0.6156698 0.7444524 0.8076113 0.9348946 0.9741569 0.9749011 0.9879409 1.0929133 1.0976237 1.1205551 1.2480907 1.2863479 1.4363003 1.4381827 1.4820017 1.4911272 1.5158925 1.5643484 1.5744407 1.6116932 1.6365476 1.6739230 1.6857813 1.7105834 1.8083932 1.8269221 1.8469523 1.8589254 1.8685756 1.8808347 1.9447724 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00904 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877504 -1.9874306 -1.9839651 -1.9835344 -1.9834140 -1.9833782 -1.9816214 -1.9813438 -1.9779910 -1.9778606 -1.9777528 -1.9775147 -1.9771817 -1.9771038 -1.9768746 -1.9766401 -1.9749834 -1.9743669 -1.9732898 -1.9728487 -0.4316406 -0.2458784 -0.1726539 -0.1375673 0.1670858 0.2358994 0.3277170 0.3659667 0.3896907 0.4290033 0.5073223 0.5345355 0.5447887 0.5459421 0.5822534 0.6096736 0.6101751 0.6156691 0.7444565 0.8076220 0.9348934 0.9741624 0.9748549 0.9879422 1.0929227 1.0976203 1.1205342 1.2480934 1.2863254 1.4362959 1.4381634 1.4819922 1.4911353 1.5157514 1.5645797 1.5744648 1.6114567 1.6361924 1.6742746 1.6857686 1.7108301 1.8079655 1.8273627 1.8469542 1.8587504 1.8686116 1.8810531 1.9448037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01004 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877504 -1.9874306 -1.9839650 -1.9835344 -1.9834140 -1.9833782 -1.9816214 -1.9813438 -1.9779909 -1.9778606 -1.9777528 -1.9775147 -1.9771817 -1.9771037 -1.9768748 -1.9766400 -1.9749834 -1.9743670 -1.9732897 -1.9728488 -0.4316339 -0.2458852 -0.1726522 -0.1375823 0.1671216 0.2358739 0.3275528 0.3661318 0.3897198 0.4290098 0.5073234 0.5345363 0.5447878 0.5459411 0.5822542 0.6096727 0.6101715 0.6156683 0.7444611 0.8076341 0.9348921 0.9741686 0.9748033 0.9879435 1.0929333 1.0976165 1.1205109 1.2480964 1.2863002 1.4362911 1.4381421 1.4819810 1.4911443 1.5155963 1.5648361 1.5744917 1.6111938 1.6358032 1.6746599 1.6857544 1.7111043 1.8075094 1.8278333 1.8469564 1.8585589 1.8686518 1.8812930 1.9448388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01104 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877504 -1.9874306 -1.9839650 -1.9835344 -1.9834140 -1.9833782 -1.9816213 -1.9813438 -1.9779909 -1.9778606 -1.9777528 -1.9775147 -1.9771817 -1.9771036 -1.9768749 -1.9766400 -1.9749833 -1.9743670 -1.9732897 -1.9728488 -0.4316265 -0.2458927 -0.1726503 -0.1375989 0.1671611 0.2358457 0.3273730 0.3663126 0.3897520 0.4290169 0.5073246 0.5345373 0.5447869 0.5459401 0.5822551 0.6096717 0.6101675 0.6156674 0.7444662 0.8076473 0.9348906 0.9741754 0.9747464 0.9879450 1.0929450 1.0976123 1.1204851 1.2480997 1.2862723 1.4362857 1.4381186 1.4819678 1.4911542 1.5154281 1.5651169 1.5745214 1.6109052 1.6353821 1.6750766 1.6857388 1.7114055 1.8070287 1.8283299 1.8469590 1.8583522 1.8686963 1.8815533 1.9448775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01205 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877504 -1.9874306 -1.9839650 -1.9835345 -1.9834140 -1.9833782 -1.9816213 -1.9813437 -1.9779909 -1.9778606 -1.9777528 -1.9775148 -1.9771818 -1.9771035 -1.9768751 -1.9766399 -1.9749833 -1.9743671 -1.9732896 -1.9728489 -0.4316184 -0.2459008 -0.1726482 -0.1376170 0.1672044 0.2358149 0.3271780 0.3665087 0.3897872 0.4290248 0.5073259 0.5345384 0.5447858 0.5459389 0.5822560 0.6096706 0.6101631 0.6156665 0.7444718 0.8076618 0.9348891 0.9741829 0.9746841 0.9879466 1.0929578 1.0976077 1.1204569 1.2481034 1.2862417 1.4362798 1.4380931 1.4819524 1.4911649 1.5152477 1.5654214 1.5745540 1.6105914 1.6349310 1.6755229 1.6857217 1.7117332 1.8065268 1.8288492 1.8469618 1.8581314 1.8687450 1.8818329 1.9449200 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01305 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877503 -1.9874306 -1.9839650 -1.9835345 -1.9834140 -1.9833783 -1.9816213 -1.9813437 -1.9779909 -1.9778606 -1.9777528 -1.9775148 -1.9771818 -1.9771034 -1.9768753 -1.9766398 -1.9749832 -1.9743671 -1.9732896 -1.9728489 -0.4316096 -0.2459097 -0.1726460 -0.1376367 0.1672514 0.2357815 0.3269683 0.3667197 0.3898255 0.4290334 0.5073274 0.5345395 0.5447847 0.5459377 0.5822571 0.6096694 0.6101583 0.6156655 0.7444778 0.8076776 0.9348873 0.9741910 0.9746164 0.9879482 1.0929717 1.0976027 1.1204262 1.2481074 1.2862084 1.4362734 1.4380656 1.4819345 1.4911765 1.5150559 1.5657489 1.5745894 1.6102528 1.6344520 1.6759967 1.6857031 1.7120868 1.8060065 1.8293885 1.8469649 1.8578975 1.8687979 1.8821307 1.9449662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01406 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877503 -1.9874306 -1.9839650 -1.9835345 -1.9834140 -1.9833783 -1.9816212 -1.9813437 -1.9779909 -1.9778605 -1.9777528 -1.9775148 -1.9771819 -1.9771033 -1.9768755 -1.9766397 -1.9749831 -1.9743672 -1.9732895 -1.9728490 -0.4316001 -0.2459193 -0.1726435 -0.1376580 0.1673022 0.2357453 0.3267443 0.3669449 0.3898668 0.4290427 0.5073289 0.5345408 0.5447835 0.5459364 0.5822582 0.6096681 0.6101532 0.6156644 0.7444844 0.8076947 0.9348855 0.9741998 0.9745435 0.9879499 1.0929868 1.0975973 1.1203931 1.2481116 1.2861724 1.4362666 1.4380361 1.4819138 1.4911889 1.5148538 1.5660987 1.5746275 1.6098901 1.6339470 1.6764960 1.6856831 1.7124657 1.8054704 1.8299451 1.8469684 1.8576516 1.8688550 1.8824456 1.9450161 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01506 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877502 -1.9874306 -1.9839649 -1.9835345 -1.9834140 -1.9833783 -1.9816212 -1.9813437 -1.9779908 -1.9778605 -1.9777528 -1.9775148 -1.9771819 -1.9771032 -1.9768757 -1.9766396 -1.9749831 -1.9743673 -1.9732894 -1.9728490 -0.4315899 -0.2459296 -0.1726409 -0.1376809 0.1673567 0.2357066 0.3265066 0.3671840 0.3899111 0.4290526 0.5073306 0.5345421 0.5447821 0.5459349 0.5822594 0.6096667 0.6101476 0.6156632 0.7444914 0.8077130 0.9348835 0.9742092 0.9744652 0.9879517 1.0930029 1.0975915 1.1203575 1.2481163 1.2861336 1.4362592 1.4380048 1.4818901 1.4912021 1.5146422 1.5664700 1.5746685 1.6095039 1.6334178 1.6770191 1.6856616 1.7128693 1.8049206 1.8305169 1.8469722 1.8573948 1.8689164 1.8827767 1.9450697 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01606 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877502 -1.9874306 -1.9839649 -1.9835346 -1.9834141 -1.9833783 -1.9816211 -1.9813437 -1.9779908 -1.9778605 -1.9777528 -1.9775148 -1.9771820 -1.9771030 -1.9768759 -1.9766395 -1.9749830 -1.9743673 -1.9732894 -1.9728491 -0.4315790 -0.2459407 -0.1726381 -0.1377052 0.1674150 0.2356652 0.3262556 0.3674364 0.3899585 0.4290633 0.5073324 0.5345435 0.5447807 0.5459334 0.5822607 0.6096652 0.6101417 0.6156619 0.7444989 0.8077326 0.9348813 0.9742193 0.9743817 0.9879535 1.0930202 1.0975853 1.1203195 1.2481212 1.2860921 1.4362512 1.4379716 1.4818629 1.4912160 1.5144224 1.5668621 1.5747123 1.6090949 1.6328663 1.6775641 1.6856387 1.7132971 1.8043589 1.8311021 1.8469764 1.8571281 1.8689819 1.8831228 1.9451270 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01707 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877502 -1.9874306 -1.9839649 -1.9835346 -1.9834141 -1.9833783 -1.9816211 -1.9813437 -1.9779908 -1.9778605 -1.9777528 -1.9775149 -1.9771820 -1.9771029 -1.9768761 -1.9766394 -1.9749829 -1.9743674 -1.9732893 -1.9728492 -0.4315674 -0.2459524 -0.1726352 -0.1377312 0.1674770 0.2356211 0.3259918 0.3677017 0.3900088 0.4290747 0.5073343 0.5345451 0.5447792 0.5459317 0.5822620 0.6096637 0.6101354 0.6156606 0.7445069 0.8077534 0.9348790 0.9742300 0.9742929 0.9879554 1.0930386 1.0975787 1.1202790 1.2481264 1.2860478 1.4362428 1.4379367 1.4818321 1.4912308 1.5141951 1.5672741 1.5747589 1.6086636 1.6322941 1.6781293 1.6856143 1.7137483 1.8037869 1.8316992 1.8469810 1.8568523 1.8690516 1.8834830 1.9451880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01807 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877501 -1.9874306 -1.9839648 -1.9835346 -1.9834141 -1.9833784 -1.9816210 -1.9813437 -1.9779907 -1.9778605 -1.9777528 -1.9775149 -1.9771821 -1.9771027 -1.9768763 -1.9766393 -1.9749828 -1.9743675 -1.9732892 -1.9728492 -0.4315551 -0.2459649 -0.1726320 -0.1377587 0.1675427 0.2355744 0.3257157 0.3679793 0.3900622 0.4290867 0.5073363 0.5345467 0.5447776 0.5459300 0.5822635 0.6096620 0.6101288 0.6156591 0.7445154 0.8077755 0.9348766 0.9741988 0.9742413 0.9879572 1.0930581 1.0975717 1.1202361 1.2481320 1.2860008 1.4362339 1.4379001 1.4817971 1.4912462 1.5139617 1.5677054 1.5748083 1.6082108 1.6317028 1.6787133 1.6855885 1.7142223 1.8032059 1.8323068 1.8469861 1.8565685 1.8691255 1.8838566 1.9452528 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01908 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877501 -1.9874306 -1.9839648 -1.9835347 -1.9834141 -1.9833784 -1.9816210 -1.9813437 -1.9779907 -1.9778604 -1.9777528 -1.9775149 -1.9771822 -1.9771025 -1.9768766 -1.9766392 -1.9749827 -1.9743676 -1.9732892 -1.9728493 -0.4315420 -0.2459781 -0.1726287 -0.1377877 0.1676122 0.2355251 0.3254279 0.3682688 0.3901185 0.4290995 0.5073385 0.5345484 0.5447759 0.5459281 0.5822650 0.6096602 0.6101217 0.6156576 0.7445244 0.8077989 0.9348740 0.9740996 0.9742534 0.9879591 1.0930787 1.0975643 1.1201908 1.2481379 1.2859509 1.4362245 1.4378618 1.4817577 1.4912623 1.5137230 1.5681552 1.5748605 1.6077371 1.6310939 1.6793145 1.6855613 1.7147184 1.8026170 1.8329237 1.8469916 1.8562775 1.8692036 1.8842426 1.9453214 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02008 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877500 -1.9874306 -1.9839648 -1.9835347 -1.9834141 -1.9833784 -1.9816209 -1.9813437 -1.9779907 -1.9778604 -1.9777528 -1.9775149 -1.9771822 -1.9771024 -1.9768768 -1.9766391 -1.9749826 -1.9743676 -1.9732891 -1.9728493 -0.4315283 -0.2459920 -0.1726252 -0.1378183 0.1676854 0.2354732 0.3251287 0.3685696 0.3901779 0.4291130 0.5073407 0.5345502 0.5447741 0.5459262 0.5822666 0.6096583 0.6101143 0.6156560 0.7445339 0.8078235 0.9348713 0.9739952 0.9742660 0.9879609 1.0931005 1.0975565 1.1201430 1.2481441 1.2858982 1.4362146 1.4378220 1.4817133 1.4912790 1.5134801 1.5686227 1.5749155 1.6072432 1.6304687 1.6799315 1.6855327 1.7152360 1.8020213 1.8335489 1.8469976 1.8559800 1.8692859 1.8846403 1.9453936 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02108 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877500 -1.9874306 -1.9839647 -1.9835348 -1.9834141 -1.9833784 -1.9816209 -1.9813437 -1.9779906 -1.9778604 -1.9777528 -1.9775150 -1.9771823 -1.9771022 -1.9768771 -1.9766389 -1.9749825 -1.9743677 -1.9732890 -1.9728494 -0.4315139 -0.2460066 -0.1726215 -0.1378504 0.1677623 0.2354187 0.3248187 0.3688813 0.3902402 0.4291272 0.5073431 0.5345521 0.5447723 0.5459242 0.5822683 0.6096564 0.6101065 0.6156543 0.7445439 0.8078494 0.9348685 0.9738856 0.9742793 0.9879628 1.0931233 1.0975483 1.1200928 1.2481506 1.2858426 1.4362041 1.4377807 1.4816637 1.4912963 1.5132342 1.5691073 1.5749733 1.6067298 1.6298285 1.6805630 1.6855027 1.7157743 1.8014197 1.8341817 1.8470041 1.8556767 1.8693724 1.8850489 1.9454696 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02209 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142205 -1.9877499 -1.9874306 -1.9839647 -1.9835348 -1.9834141 -1.9833785 -1.9816208 -1.9813437 -1.9779906 -1.9778603 -1.9777528 -1.9775150 -1.9771824 -1.9771020 -1.9768774 -1.9766388 -1.9749824 -1.9743678 -1.9732889 -1.9728495 -0.4314988 -0.2460219 -0.1726176 -0.1378841 0.1678430 0.2353616 0.3244984 0.3692034 0.3903055 0.4291422 0.5073456 0.5345541 0.5447703 0.5459220 0.5822700 0.6096543 0.6100983 0.6156526 0.7445543 0.8078765 0.9348655 0.9737710 0.9742933 0.9879645 1.0931473 1.0975397 1.1200401 1.2481574 1.2857842 1.4361932 1.4377380 1.4816083 1.4913142 1.5129862 1.5696081 1.5750338 1.6061976 1.6291745 1.6812080 1.6854713 1.7163327 1.8008128 1.8348212 1.8470112 1.8553685 1.8694630 1.8854678 1.9455494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02309 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142205 -1.9877499 -1.9874306 -1.9839647 -1.9835349 -1.9834141 -1.9833785 -1.9816207 -1.9813437 -1.9779906 -1.9778603 -1.9777529 -1.9775150 -1.9771825 -1.9771018 -1.9768777 -1.9766386 -1.9749823 -1.9743679 -1.9732888 -1.9728495 -0.4314829 -0.2460380 -0.1726136 -0.1379192 0.1679274 0.2353019 0.3241682 0.3695354 0.3903738 0.4291578 0.5073482 0.5345562 0.5447683 0.5459198 0.5822718 0.6096522 0.6100898 0.6156507 0.7445653 0.8079049 0.9348623 0.9736512 0.9743079 0.9879662 1.0931724 1.0975307 1.1199851 1.2481646 1.2857229 1.4361818 1.4376940 1.4815467 1.4913327 1.5127373 1.5701244 1.5750971 1.6056474 1.6285078 1.6818652 1.6854386 1.7169105 1.8002014 1.8354668 1.8470188 1.8550559 1.8695578 1.8858964 1.9456330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02410 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142205 -1.9877498 -1.9874306 -1.9839646 -1.9835349 -1.9834141 -1.9833785 -1.9816207 -1.9813437 -1.9779905 -1.9778603 -1.9777529 -1.9775150 -1.9771825 -1.9771016 -1.9768779 -1.9766385 -1.9749822 -1.9743680 -1.9732887 -1.9728496 -0.4314664 -0.2460548 -0.1726094 -0.1379559 0.1680155 0.2352397 0.3238286 0.3698769 0.3904450 0.4291742 0.5073510 0.5345584 0.5447661 0.5459175 0.5822738 0.6096500 0.6100808 0.6156488 0.7445768 0.8079346 0.9348590 0.9735263 0.9743231 0.9879679 1.0931986 1.0975212 1.1199276 1.2481720 1.2856587 1.4361698 1.4376487 1.4814785 1.4913516 1.5124885 1.5706557 1.5751631 1.6050797 1.6278294 1.6825337 1.6854045 1.7175070 1.7995859 1.8361179 1.8470271 1.8547394 1.8696567 1.8863340 1.9457203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02510 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142205 -1.9877497 -1.9874305 -1.9839646 -1.9835349 -1.9834141 -1.9833786 -1.9816206 -1.9813437 -1.9779905 -1.9778602 -1.9777529 -1.9775151 -1.9771826 -1.9771013 -1.9768783 -1.9766383 -1.9749820 -1.9743681 -1.9732886 -1.9728497 -0.4314491 -0.2460723 -0.1726050 -0.1379941 0.1681073 0.2351748 0.3234799 0.3702275 0.3905191 0.4291913 0.5073538 0.5345607 0.5447639 0.5459150 0.5822758 0.6096476 0.6100715 0.6156468 0.7445887 0.8079655 0.9348556 0.9733964 0.9743390 0.9879694 1.0932259 1.0975114 1.1198677 1.2481798 1.2855916 1.4361574 1.4376022 1.4814032 1.4913709 1.5122407 1.5712012 1.5752319 1.6044953 1.6271403 1.6832125 1.6853690 1.7181214 1.7989669 1.8367741 1.8470360 1.8544198 1.8697597 1.8867801 1.9458114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02610 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877496 -1.9874248 -1.9839645 -1.9835331 -1.9834137 -1.9833761 -1.9816043 -1.9813176 -1.9779770 -1.9778548 -1.9777470 -1.9774886 -1.9771823 -1.9770821 -1.9768726 -1.9766363 -1.9749660 -1.9743671 -1.9732797 -1.9728480 -0.4314312 -0.2460905 -0.1726002 -0.1380337 0.1682028 0.2351075 0.3231227 0.3705874 0.3905963 0.4292114 0.5073570 0.5345634 0.5447636 0.5459166 0.5822798 0.6096461 0.6100671 0.6156617 0.7446016 0.8079981 0.9348523 0.9732615 0.9743556 0.9879713 1.0932552 1.0975018 1.1198055 1.2481880 1.2855217 1.4361448 1.4375548 1.4813204 1.4913911 1.5119974 1.5717611 1.5753081 1.6038949 1.6264424 1.6839009 1.6853337 1.7187536 1.7983466 1.8374481 1.8470458 1.8540976 1.8698689 1.8872343 1.9459069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02711 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877496 -1.9874248 -1.9839644 -1.9835331 -1.9834137 -1.9833761 -1.9816043 -1.9813176 -1.9779770 -1.9778547 -1.9777470 -1.9774887 -1.9771824 -1.9770819 -1.9768729 -1.9766361 -1.9749660 -1.9743672 -1.9732795 -1.9728481 -0.4314125 -0.2461095 -0.1725954 -0.1380750 0.1683020 0.2350376 0.3227572 0.3709548 0.3906763 0.4292300 0.5073601 0.5345659 0.5447612 0.5459140 0.5822819 0.6096436 0.6100570 0.6156595 0.7446146 0.8080316 0.9348486 0.9731216 0.9743728 0.9879727 1.0932848 1.0974912 1.1197407 1.2481964 1.2854487 1.4361313 1.4375063 1.4812295 1.4914112 1.5117549 1.5723331 1.5753824 1.6032792 1.6257343 1.6845978 1.6852956 1.7194020 1.7977218 1.8381131 1.8470562 1.8537730 1.8699802 1.8876960 1.9460056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02811 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877495 -1.9874247 -1.9839644 -1.9835332 -1.9834138 -1.9833762 -1.9816042 -1.9813176 -1.9779769 -1.9778547 -1.9777470 -1.9774888 -1.9771825 -1.9770817 -1.9768733 -1.9766359 -1.9749659 -1.9743673 -1.9732794 -1.9728482 -0.4313932 -0.2461292 -0.1725905 -0.1381177 0.1684049 0.2349651 0.3223840 0.3713300 0.3907592 0.4292494 0.5073633 0.5345685 0.5447587 0.5459113 0.5822841 0.6096410 0.6100466 0.6156572 0.7446280 0.8080663 0.9348447 0.9729767 0.9743906 0.9879738 1.0933154 1.0974802 1.1196736 1.2482051 1.2853726 1.4361174 1.4374569 1.4811300 1.4914315 1.5115164 1.5729176 1.5754595 1.6026488 1.6250179 1.6852561 1.6853027 1.7200665 1.7970946 1.8387820 1.8470674 1.8534466 1.8700956 1.8881648 1.9461081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02912 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877494 -1.9874247 -1.9839643 -1.9835332 -1.9834138 -1.9833762 -1.9816041 -1.9813177 -1.9779769 -1.9778547 -1.9777471 -1.9774889 -1.9771826 -1.9770815 -1.9768736 -1.9766357 -1.9749658 -1.9743674 -1.9732793 -1.9728482 -0.4313731 -0.2461497 -0.1725854 -0.1381619 0.1685115 0.2348901 0.3220033 0.3717125 0.3908450 0.4292695 0.5073667 0.5345712 0.5447561 0.5459084 0.5822864 0.6096383 0.6100357 0.6156548 0.7446420 0.8081022 0.9348407 0.9728269 0.9744091 0.9879749 1.0933472 1.0974688 1.1196040 1.2482142 1.2852935 1.4361029 1.4374066 1.4810216 1.4914521 1.5112829 1.5735138 1.5755392 1.6020043 1.6242937 1.6852154 1.6860149 1.7207463 1.7964653 1.8394546 1.8470793 1.8531189 1.8702151 1.8886404 1.9462144 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03012 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877493 -1.9874247 -1.9839643 -1.9835333 -1.9834138 -1.9833762 -1.9816040 -1.9813177 -1.9779769 -1.9778546 -1.9777471 -1.9774889 -1.9771826 -1.9770812 -1.9768740 -1.9766355 -1.9749657 -1.9743675 -1.9732791 -1.9728483 -0.4313524 -0.2461709 -0.1725801 -0.1382075 0.1686218 0.2348126 0.3216156 0.3721022 0.3909336 0.4292903 0.5073701 0.5345740 0.5447534 0.5459055 0.5822888 0.6096355 0.6100245 0.6156524 0.7446564 0.8081394 0.9348365 0.9726723 0.9744282 0.9879758 1.0933801 1.0974570 1.1195321 1.2482236 1.2852114 1.4360880 1.4373557 1.4809038 1.4914728 1.5110552 1.5741213 1.5756217 1.6013466 1.6235626 1.6851733 1.6867336 1.7214409 1.7958342 1.8401305 1.8470922 1.8527902 1.8703388 1.8891223 1.9463246 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03112 0.00000 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446478 -3.2397244 -3.2397053 -3.2142436 -3.2142206 -1.9877572 -1.9874361 -1.9839642 -1.9835333 -1.9834141 -1.9833806 -1.9816039 -1.9813177 -1.9779769 -1.9778546 -1.9777471 -1.9774890 -1.9771834 -1.9770810 -1.9768773 -1.9766435 -1.9749657 -1.9743792 -1.9732864 -1.9728582 -0.4313309 -0.2461928 -0.1725749 -0.1382548 0.1687356 0.2347325 0.3212211 0.3724981 0.3910248 0.4293101 0.5073659 0.5345727 0.5447506 0.5459025 0.5822796 0.6096326 0.6100105 0.6156499 0.7446714 0.8081779 0.9348322 0.9725125 0.9744479 0.9879758 1.0934135 1.0974448 1.1194577 1.2482322 1.2851246 1.4360722 1.4373031 1.4807761 1.4914930 1.5108343 1.5747391 1.5757069 1.6006737 1.6228229 1.6851300 1.6874561 1.7221464 1.7952014 1.8408095 1.8471038 1.8524588 1.8704665 1.8896030 1.9464264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03213 0.00000 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446478 -3.2397244 -3.2397053 -3.2142436 -3.2142206 -1.9877572 -1.9874361 -1.9839642 -1.9835334 -1.9834141 -1.9833806 -1.9816038 -1.9813178 -1.9779768 -1.9778546 -1.9777471 -1.9774891 -1.9771835 -1.9770808 -1.9768777 -1.9766433 -1.9749656 -1.9743793 -1.9732863 -1.9728583 -0.4313087 -0.2462155 -0.1725693 -0.1383034 0.1688532 0.2346500 0.3208203 0.3729008 0.3911191 0.4293325 0.5073695 0.5345757 0.5447477 0.5458994 0.5822821 0.6096296 0.6099985 0.6156472 0.7446868 0.8082176 0.9348277 0.9723481 0.9744683 0.9879763 1.0934486 1.0974322 1.1193809 1.2482422 1.2850363 1.4360562 1.4372509 1.4806381 1.4915138 1.5106209 1.5753675 1.5757948 1.5999910 1.6220793 1.6850855 1.6881865 1.7228685 1.7945673 1.8414914 1.8471186 1.8521291 1.8705983 1.8900967 1.9465442 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03313 0.00000 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446478 -3.2397244 -3.2397053 -3.2142436 -3.2142206 -1.9877571 -1.9874361 -1.9839641 -1.9835334 -1.9834141 -1.9833806 -1.9816038 -1.9813178 -1.9779768 -1.9778545 -1.9777471 -1.9774892 -1.9771836 -1.9770806 -1.9768781 -1.9766430 -1.9749655 -1.9743795 -1.9732861 -1.9728584 -0.4312859 -0.2462389 -0.1725635 -0.1383535 0.1689745 0.2345650 0.3204134 0.3733096 0.3912164 0.4293557 0.5073733 0.5345787 0.5447448 0.5458962 0.5822847 0.6096265 0.6099862 0.6156446 0.7447028 0.8082586 0.9348231 0.9721789 0.9744893 0.9879766 1.0934849 1.0974191 1.1193018 1.2482526 1.2849448 1.4360398 1.4371982 1.4804894 1.4915347 1.5104158 1.5758853 1.5760057 1.5992969 1.6213303 1.6850397 1.6889219 1.7236035 1.7939319 1.8421760 1.8471344 1.8517994 1.8707342 1.8905958 1.9466659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03414 0.00000 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446478 -3.2397244 -3.2397053 -3.2142436 -3.2142206 -1.9877570 -1.9874362 -1.9839641 -1.9835335 -1.9834141 -1.9833807 -1.9816037 -1.9813178 -1.9779768 -1.9778545 -1.9777472 -1.9774893 -1.9771837 -1.9770803 -1.9768786 -1.9766428 -1.9749654 -1.9743796 -1.9732860 -1.9728586 -0.4312623 -0.2462630 -0.1725575 -0.1384050 0.1690994 0.2344775 0.3200007 0.3737241 0.3913164 0.4293796 0.5073773 0.5345819 0.5447417 0.5458928 0.5822873 0.6096234 0.6099735 0.6156418 0.7447192 0.8083008 0.9348184 0.9720049 0.9745110 0.9879766 1.0935222 1.0974057 1.1192202 1.2482632 1.2848502 1.4360229 1.4371451 1.4803296 1.4915554 1.5102198 1.5759786 1.5766530 1.5985919 1.6205764 1.6849926 1.6896619 1.7243508 1.7932955 1.8428632 1.8471513 1.8514701 1.8708741 1.8911001 1.9467914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 118.561228990555 Maximum CPU time: 112.110000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03514 0.00000 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446478 -3.2397244 -3.2397053 -3.2142436 -3.2142206 -1.9877570 -1.9874362 -1.9839640 -1.9835335 -1.9834141 -1.9833807 -1.9816036 -1.9813179 -1.9779767 -1.9778545 -1.9777472 -1.9774894 -1.9771838 -1.9770801 -1.9768790 -1.9766425 -1.9749653 -1.9743798 -1.9732858 -1.9728587 -0.4312380 -0.2462879 -0.1725513 -0.1384580 0.1692280 0.2343876 0.3195825 0.3741440 0.3914193 0.4294044 0.5073813 0.5345852 0.5447386 0.5458894 0.5822900 0.6096201 0.6099605 0.6156389 0.7447362 0.8083443 0.9348135 0.9718262 0.9745333 0.9879765 1.0935607 1.0973919 1.1191363 1.2482742 1.2847525 1.4360055 1.4370918 1.4801584 1.4915760 1.5100335 1.5760745 1.5773092 1.5978767 1.6198180 1.6849444 1.6904060 1.7251098 1.7926582 1.8435529 1.8471693 1.8511413 1.8710181 1.8916093 1.9469209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03614 0.00000 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446478 -3.2397244 -3.2397053 -3.2142436 -3.2142206 -1.9877569 -1.9874362 -1.9839639 -1.9835336 -1.9834142 -1.9833807 -1.9816035 -1.9813179 -1.9779767 -1.9778544 -1.9777472 -1.9774895 -1.9771839 -1.9770798 -1.9768795 -1.9766422 -1.9749652 -1.9743799 -1.9732856 -1.9728589 -0.4312130 -0.2463135 -0.1725450 -0.1385124 0.1693603 0.2342953 0.3191591 0.3745691 0.3915250 0.4294299 0.5073855 0.5345886 0.5447354 0.5458859 0.5822928 0.6096168 0.6099470 0.6156360 0.7447537 0.8083890 0.9348084 0.9716428 0.9745562 0.9879761 1.0936003 1.0973777 1.1190500 1.2482855 1.2846515 1.4359876 1.4370382 1.4799754 1.4915963 1.5098576 1.5761731 1.5779738 1.5971518 1.6190554 1.6848950 1.6911538 1.7258799 1.7920201 1.8442448 1.8471886 1.8508134 1.8711661 1.8921232 1.9470542 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03715 0.00000 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446478 -3.2397244 -3.2397053 -3.2142436 -3.2142206 -1.9877568 -1.9874362 -1.9839639 -1.9835336 -1.9834142 -1.9833807 -1.9816034 -1.9813179 -1.9779766 -1.9778544 -1.9777472 -1.9774895 -1.9771840 -1.9770795 -1.9768799 -1.9766420 -1.9749650 -1.9743800 -1.9732854 -1.9728590 -0.4311873 -0.2463399 -0.1725384 -0.1385682 0.1694961 0.2342005 0.3187307 0.3749991 0.3916334 0.4294563 0.5073898 0.5345921 0.5447321 0.5458823 0.5822957 0.6096134 0.6099332 0.6156330 0.7447717 0.8084350 0.9348032 0.9714546 0.9745798 0.9879754 1.0936410 1.0973631 1.1189614 1.2482971 1.2845472 1.4359691 1.4369846 1.4797804 1.4916163 1.5096925 1.5762743 1.5786463 1.5964177 1.6182892 1.6848443 1.6919051 1.7266606 1.7913814 1.8449388 1.8472091 1.8504865 1.8713181 1.8926415 1.9471914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03815 0.00000 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446478 -3.2397244 -3.2397053 -3.2142436 -3.2142206 -1.9877567 -1.9874362 -1.9839638 -1.9835337 -1.9834142 -1.9833808 -1.9816033 -1.9813180 -1.9779766 -1.9778543 -1.9777473 -1.9774896 -1.9771841 -1.9770792 -1.9768804 -1.9766417 -1.9749649 -1.9743802 -1.9732853 -1.9728592 -0.4311610 -0.2463670 -0.1725317 -0.1386255 0.1696357 0.2341034 0.3182976 0.3754337 0.3917446 0.4294834 0.5073942 0.5345957 0.5447287 0.5458786 0.5822986 0.6096099 0.6099191 0.6156299 0.7447902 0.8084822 0.9347978 0.9712619 0.9746041 0.9879745 1.0936829 1.0973481 1.1188703 1.2483091 1.2844397 1.4359502 1.4369309 1.4795732 1.4916359 1.5095389 1.5763781 1.5793263 1.5956751 1.6175196 1.6847926 1.6926593 1.7274514 1.7907421 1.8456349 1.8472310 1.8501610 1.8714741 1.8931641 1.9473325 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03916 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446478 -3.2397236 -3.2397053 -3.2142436 -3.2142206 -1.9877539 -1.9874347 -1.9839637 -1.9835338 -1.9834067 -1.9833614 -1.9816032 -1.9813180 -1.9779766 -1.9778543 -1.9777473 -1.9774897 -1.9771816 -1.9770685 -1.9768534 -1.9766246 -1.9749539 -1.9743617 -1.9732825 -1.9728508 -0.4311338 -0.2463940 -0.1725248 -0.1386840 0.1697788 0.2340041 0.3178611 0.3758728 0.3918588 0.4295115 0.5074022 0.5345994 0.5447252 0.5458748 0.5823028 0.6096063 0.6099210 0.6156267 0.7448095 0.8085307 0.9347924 0.9710654 0.9746289 0.9879737 1.0937262 1.0973326 1.1187769 1.2483228 1.2843303 1.4359309 1.4368804 1.4793534 1.4916556 1.5093972 1.5764846 1.5800169 1.5949253 1.6167470 1.6847397 1.6934303 1.7282521 1.7901025 1.8463329 1.8472619 1.8498371 1.8716342 1.8936987 1.9474782 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04016 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446478 -3.2397236 -3.2397053 -3.2142436 -3.2142206 -1.9877538 -1.9874347 -1.9839636 -1.9835338 -1.9834067 -1.9833615 -1.9816030 -1.9813180 -1.9779765 -1.9778542 -1.9777473 -1.9774898 -1.9771817 -1.9770682 -1.9768541 -1.9766243 -1.9749537 -1.9743620 -1.9732823 -1.9728509 -0.4311061 -0.2464226 -0.1725178 -0.1387441 0.1699256 0.2339021 0.3174192 0.3763159 0.3919755 0.4295403 0.5074069 0.5346032 0.5447216 0.5458709 0.5823058 0.6096026 0.6099060 0.6156235 0.7448290 0.8085804 0.9347867 0.9708634 0.9746544 0.9879722 1.0937703 1.0973168 1.1186811 1.2483354 1.2842162 1.4359110 1.4368269 1.4791210 1.4916741 1.5092678 1.5765937 1.5807109 1.5941672 1.6159718 1.6846857 1.6941897 1.7290614 1.7894625 1.8470327 1.8472866 1.8495148 1.8717982 1.8942293 1.9476272 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04116 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446478 -3.2397236 -3.2397053 -3.2142436 -3.2142206 -1.9877538 -1.9874347 -1.9839636 -1.9835339 -1.9834067 -1.9833616 -1.9816029 -1.9813181 -1.9779765 -1.9778542 -1.9777473 -1.9774899 -1.9771818 -1.9770679 -1.9768549 -1.9766239 -1.9749535 -1.9743622 -1.9732821 -1.9728511 -0.4310776 -0.2464520 -0.1725105 -0.1388056 0.1700759 0.2337978 0.3169734 0.3767630 0.3920949 0.4295699 0.5074117 0.5346071 0.5447180 0.5458669 0.5823089 0.6095988 0.6098907 0.6156201 0.7448491 0.8086314 0.9347808 0.9706569 0.9746805 0.9879704 1.0938155 1.0973006 1.1185830 1.2483483 1.2840986 1.4358906 1.4367737 1.4788759 1.4916919 1.5091509 1.5767054 1.5814113 1.5934021 1.6151941 1.6846306 1.6949513 1.7298793 1.7888222 1.8473129 1.8477343 1.8491945 1.8719662 1.8947636 1.9477801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04217 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446478 -3.2397236 -3.2397053 -3.2142436 -3.2142206 -1.9877537 -1.9874348 -1.9839635 -1.9835340 -1.9834068 -1.9833617 -1.9816028 -1.9813181 -1.9779764 -1.9778541 -1.9777474 -1.9774900 -1.9771819 -1.9770676 -1.9768556 -1.9766236 -1.9749533 -1.9743624 -1.9732819 -1.9728513 -0.4310484 -0.2464822 -0.1725032 -0.1388684 0.1702299 0.2336911 0.3165237 0.3772138 0.3922170 0.4296004 0.5074166 0.5346112 0.5447142 0.5458628 0.5823121 0.6095950 0.6098750 0.6156167 0.7448697 0.8086837 0.9347748 0.9704458 0.9747073 0.9879683 1.0938618 1.0972840 1.1184825 1.2483615 1.2839777 1.4358696 1.4367207 1.4786180 1.4917090 1.5090470 1.5768197 1.5821178 1.5926305 1.6144143 1.6845744 1.6957147 1.7307052 1.7881818 1.8473409 1.8484376 1.8488762 1.8721382 1.8953014 1.9479370 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04317 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446478 -3.2397236 -3.2397053 -3.2142436 -3.2142206 -1.9877536 -1.9874348 -1.9839634 -1.9835340 -1.9834068 -1.9833618 -1.9816027 -1.9813181 -1.9779764 -1.9778541 -1.9777474 -1.9774901 -1.9771821 -1.9770672 -1.9768564 -1.9766232 -1.9749531 -1.9743627 -1.9732817 -1.9728514 -0.4310185 -0.2465131 -0.1724956 -0.1389326 0.1703875 0.2335821 0.3160703 0.3776681 0.3923418 0.4296318 0.5074216 0.5346153 0.5447104 0.5458586 0.5823153 0.6095910 0.6098589 0.6156132 0.7448908 0.8087371 0.9347687 0.9702302 0.9747347 0.9879659 1.0939093 1.0972669 1.1183797 1.2483750 1.2838534 1.4358482 1.4366682 1.4783472 1.4917252 1.5089561 1.5769366 1.5828300 1.5918530 1.6136328 1.6845171 1.6964797 1.7315386 1.7875413 1.8473705 1.8485603 1.8491425 1.8723141 1.8958427 1.9480979 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04418 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446478 -3.2397236 -3.2397053 -3.2142436 -3.2142206 -1.9877536 -1.9874348 -1.9839633 -1.9835341 -1.9834068 -1.9833619 -1.9816026 -1.9813181 -1.9779763 -1.9778540 -1.9777474 -1.9774902 -1.9771822 -1.9770669 -1.9768571 -1.9766228 -1.9749529 -1.9743629 -1.9732815 -1.9728516 -0.4309879 -0.2465448 -0.1724878 -0.1389982 0.1705486 0.2334707 0.3156135 0.3781257 0.3924693 0.4296640 0.5074268 0.5346195 0.5447064 0.5458543 0.5823186 0.6095870 0.6098424 0.6156096 0.7449124 0.8087919 0.9347624 0.9700101 0.9747627 0.9879631 1.0939578 1.0972495 1.1182745 1.2483889 1.2837256 1.4358262 1.4366162 1.4780635 1.4917404 1.5088784 1.5770561 1.5835476 1.5910700 1.6128498 1.6844588 1.6972461 1.7323792 1.7869007 1.8474019 1.8482467 1.8498490 1.8724940 1.8963872 1.9482627 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04518 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446478 -3.2397236 -3.2397053 -3.2142436 -3.2142206 -1.9877535 -1.9874348 -1.9839633 -1.9835342 -1.9834069 -1.9833620 -1.9816025 -1.9813182 -1.9779762 -1.9778540 -1.9777475 -1.9774903 -1.9771823 -1.9770665 -1.9768579 -1.9766225 -1.9749527 -1.9743632 -1.9732813 -1.9728517 -0.4309566 -0.2465772 -0.1724799 -0.1390652 0.1707134 0.2333571 0.3151534 0.3785865 0.3925994 0.4296972 0.5074321 0.5346239 0.5447024 0.5458499 0.5823220 0.6095828 0.6098256 0.6156060 0.7449345 0.8088479 0.9347559 0.9697856 0.9747914 0.9879600 1.0940075 1.0972317 1.1181670 1.2484031 1.2835943 1.4358038 1.4365648 1.4777672 1.4917545 1.5088141 1.5771781 1.5842702 1.5902821 1.6120655 1.6843995 1.6980137 1.7332264 1.7862602 1.8474352 1.8479358 1.8505569 1.8726778 1.8969349 1.9484316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04618 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397236 -3.2397053 -3.2142436 -3.2142206 -1.9877534 -1.9874348 -1.9839632 -1.9835343 -1.9834069 -1.9833621 -1.9816023 -1.9813182 -1.9779762 -1.9778539 -1.9777475 -1.9774904 -1.9771825 -1.9770662 -1.9768587 -1.9766221 -1.9749525 -1.9743634 -1.9732811 -1.9728519 -0.4309245 -0.2466104 -0.1724718 -0.1391335 0.1708817 0.2332412 0.3146902 0.3790501 0.3927321 0.4297312 0.5074375 0.5346284 0.5446983 0.5458454 0.5823254 0.6095786 0.6098085 0.6156022 0.7449572 0.8089051 0.9347493 0.9695567 0.9748207 0.9879565 1.0940583 1.0972135 1.1180572 1.2484176 1.2834595 1.4357808 1.4365140 1.4774582 1.4917674 1.5087632 1.5773026 1.5849975 1.5894896 1.6112802 1.6843392 1.6987822 1.7340798 1.7856197 1.8474705 1.8476276 1.8512663 1.8728655 1.8974857 1.9486044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04719 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397236 -3.2397053 -3.2142436 -3.2142206 -1.9877533 -1.9874348 -1.9839631 -1.9835343 -1.9834069 -1.9833622 -1.9816022 -1.9813182 -1.9779761 -1.9778539 -1.9777475 -1.9774905 -1.9771826 -1.9770658 -1.9768595 -1.9766217 -1.9749523 -1.9743637 -1.9732809 -1.9728521 -0.4308918 -0.2466444 -0.1724636 -0.1392031 0.1710535 0.2331230 0.3142240 0.3795166 0.3928675 0.4297661 0.5074431 0.5346329 0.5446941 0.5458408 0.5823289 0.6095743 0.6097909 0.6155984 0.7449804 0.8089635 0.9347425 0.9693235 0.9748506 0.9879527 1.0941103 1.0971948 1.1179451 1.2484324 1.2833211 1.4357573 1.4364639 1.4771367 1.4917790 1.5087256 1.5774297 1.5857291 1.5886930 1.6104944 1.6842779 1.6995515 1.7349390 1.7849794 1.8473224 1.8475079 1.8519770 1.8730571 1.8980394 1.9487813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04819 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397236 -3.2397053 -3.2142436 -3.2142206 -1.9877532 -1.9874348 -1.9839630 -1.9835344 -1.9834070 -1.9833623 -1.9816021 -1.9813183 -1.9779761 -1.9778538 -1.9777475 -1.9774906 -1.9771828 -1.9770654 -1.9768603 -1.9766213 -1.9749521 -1.9743639 -1.9732807 -1.9728522 -0.4308584 -0.2466791 -0.1724552 -0.1392740 0.1712289 0.2330025 0.3137550 0.3799856 0.3930054 0.4298019 0.5074488 0.5346376 0.5446899 0.5458361 0.5823325 0.6095700 0.6097730 0.6155945 0.7450041 0.8090232 0.9347355 0.9690858 0.9748812 0.9879485 1.0941633 1.0971758 1.1178306 1.2484475 1.2831792 1.4357333 1.4364146 1.4768029 1.4917891 1.5087014 1.5775593 1.5864646 1.5878928 1.6097081 1.6842157 1.7003215 1.7358036 1.7843392 1.8470201 1.8475474 1.8526891 1.8732526 1.8985959 1.9489622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04920 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877531 -1.9874348 -1.9839629 -1.9835345 -1.9834070 -1.9833624 -1.9816019 -1.9813183 -1.9779760 -1.9778538 -1.9777476 -1.9774907 -1.9771829 -1.9770650 -1.9768611 -1.9766210 -1.9749519 -1.9743642 -1.9732805 -1.9728524 -0.4308243 -0.2467147 -0.1724466 -0.1393463 0.1714079 0.2328798 0.3132833 0.3804571 0.3931460 0.4298387 0.5074546 0.5346424 0.5446855 0.5458314 0.5823361 0.6095655 0.6097548 0.6155906 0.7450284 0.8090842 0.9347284 0.9688439 0.9749124 0.9879440 1.0942175 1.0971564 1.1177138 1.2484630 1.2830337 1.4357087 1.4363662 1.4764570 1.4917977 1.5086903 1.5776913 1.5870895 1.5872037 1.6089218 1.6841525 1.7010918 1.7366731 1.7836993 1.8467211 1.8475891 1.8534024 1.8734520 1.8991551 1.9491472 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.05020 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877531 -1.9874348 -1.9839628 -1.9835346 -1.9834070 -1.9833625 -1.9816018 -1.9813183 -1.9779759 -1.9778537 -1.9777476 -1.9774908 -1.9771830 -1.9770647 -1.9768619 -1.9766206 -1.9749517 -1.9743644 -1.9732803 -1.9728526 -0.4307895 -0.2467510 -0.1724378 -0.1394198 0.1715904 0.2327549 0.3128091 0.3809308 0.3932890 0.4298764 0.5074605 0.5346473 0.5446810 0.5458265 0.5823397 0.6095610 0.6097361 0.6155865 0.7450532 0.8091464 0.9347211 0.9685977 0.9749442 0.9879391 1.0942728 1.0971365 1.1175948 1.2484788 1.2828846 1.4356837 1.4363187 1.4760993 1.4918046 1.5086923 1.5778259 1.5862834 1.5879460 1.6081359 1.6840885 1.7018624 1.7375472 1.7830596 1.8464253 1.8476332 1.8541170 1.8736552 1.8997169 1.9493363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.05120 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877530 -1.9874348 -1.9839627 -1.9835347 -1.9834071 -1.9833626 -1.9816016 -1.9813183 -1.9779759 -1.9778536 -1.9777476 -1.9774909 -1.9771832 -1.9770643 -1.9768627 -1.9766202 -1.9749515 -1.9743647 -1.9732801 -1.9728527 -0.4307540 -0.2467881 -0.1724288 -0.1394947 0.1717764 0.2326278 0.3123325 0.3814068 0.3934346 0.4299150 0.5074666 0.5346524 0.5446765 0.5458215 0.5823435 0.6095563 0.6097171 0.6155824 0.7450785 0.8092098 0.9347136 0.9683472 0.9749766 0.9879338 1.0943292 1.0971163 1.1174734 1.2484949 1.2827318 1.4356581 1.4362722 1.4757300 1.4918096 1.5087072 1.5779629 1.5854751 1.5886909 1.6073508 1.6840235 1.7026331 1.7384254 1.7824202 1.8461329 1.8476798 1.8548328 1.8738622 1.9002813 1.9495294 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.05221 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877529 -1.9874348 -1.9839626 -1.9835348 -1.9834071 -1.9833627 -1.9816015 -1.9813184 -1.9779758 -1.9778536 -1.9777477 -1.9774910 -1.9771833 -1.9770639 -1.9768635 -1.9766198 -1.9749512 -1.9743650 -1.9732798 -1.9728529 -0.4307178 -0.2468259 -0.1724197 -0.1395708 0.1719660 0.2324985 0.3118536 0.3818847 0.3935828 0.4299546 0.5074728 0.5346575 0.5446719 0.5458165 0.5823472 0.6095516 0.6096978 0.6155781 0.7451044 0.8092745 0.9347060 0.9680925 0.9750097 0.9879281 1.0943868 1.0970956 1.1173497 1.2485113 1.2825753 1.4356319 1.4362269 1.4753495 1.4918127 1.5087347 1.5781024 1.5846648 1.5894379 1.6065669 1.6839577 1.7034038 1.7393074 1.7817812 1.8458441 1.8477290 1.8555497 1.8740731 1.9008481 1.9497266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.05321 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877528 -1.9874348 -1.9839625 -1.9835349 -1.9834071 -1.9833628 -1.9816014 -1.9813184 -1.9779757 -1.9778535 -1.9777477 -1.9774911 -1.9771835 -1.9770635 -1.9768643 -1.9766194 -1.9749510 -1.9743652 -1.9732796 -1.9728531 -0.4306808 -0.2468646 -0.1724104 -0.1396482 0.1721590 0.2323670 0.3113725 0.3823645 0.3937334 0.4299952 0.5074792 0.5346628 0.5446672 0.5458113 0.5823511 0.6095468 0.6096781 0.6155739 0.7451308 0.8093404 0.9346982 0.9678336 0.9750434 0.9879220 1.0944454 1.0970746 1.1172238 1.2485280 1.2824150 1.4356052 1.4361826 1.4749581 1.4918137 1.5087746 1.5782443 1.5838532 1.5901863 1.6057850 1.6838911 1.7041743 1.7401928 1.7811425 1.8455590 1.8477808 1.8562678 1.8742878 1.9014173 1.9499280 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.05422 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877527 -1.9874348 -1.9839624 -1.9835350 -1.9834072 -1.9833629 -1.9816012 -1.9813184 -1.9779757 -1.9778534 -1.9777477 -1.9774913 -1.9771836 -1.9770631 -1.9768651 -1.9766190 -1.9749508 -1.9743655 -1.9732794 -1.9728533 -0.4306432 -0.2469041 -0.1724010 -0.1397269 0.1723555 0.2322333 0.3108894 0.3828460 0.3938865 0.4300368 0.5074857 0.5346681 0.5446624 0.5458061 0.5823549 0.6095420 0.6096580 0.6155695 0.7451578 0.8094076 0.9346903 0.9675705 0.9750777 0.9879155 1.0945052 1.0970532 1.1170955 1.2485451 1.2822511 1.4355780 1.4361396 1.4745561 1.4918123 1.5088267 1.5783887 1.5830404 1.5909351 1.6050059 1.6838237 1.7049445 1.7410812 1.7805042 1.8452776 1.8478355 1.8569870 1.8745063 1.9019887 1.9501335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.05522 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877526 -1.9874348 -1.9839623 -1.9835350 -1.9834072 -1.9833630 -1.9816011 -1.9813185 -1.9779756 -1.9778534 -1.9777478 -1.9774914 -1.9771837 -1.9770626 -1.9768660 -1.9766186 -1.9749505 -1.9743658 -1.9732791 -1.9728534 -0.4306049 -0.2469443 -0.1723913 -0.1398068 0.1725556 0.2320976 0.3104043 0.3833292 0.3940420 0.4300795 0.5074923 0.5346736 0.5446575 0.5458007 0.5823589 0.6095370 0.6096376 0.6155650 0.7451853 0.8094760 0.9346821 0.9673033 0.9751126 0.9879086 1.0945661 1.0970313 1.1169650 1.2485625 1.2820833 1.4355502 1.4360978 1.4741439 1.4918086 1.5088907 1.5785354 1.5822271 1.5916831 1.6042308 1.6837554 1.7057142 1.7419722 1.7798663 1.8450001 1.8478930 1.8577073 1.8747286 1.9025624 1.9503431 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.05622 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877525 -1.9874348 -1.9839622 -1.9835351 -1.9834073 -1.9833631 -1.9816009 -1.9813185 -1.9779755 -1.9778533 -1.9777478 -1.9774915 -1.9771839 -1.9770622 -1.9768668 -1.9766182 -1.9749503 -1.9743660 -1.9732789 -1.9728536 -0.4305659 -0.2469853 -0.1723815 -0.1398879 0.1727591 0.2319597 0.3099173 0.3838138 0.3942000 0.4301231 0.5074991 0.5346793 0.5446525 0.5457953 0.5823629 0.6095320 0.6096168 0.6155605 0.7452134 0.8095456 0.9346738 0.9670321 0.9751482 0.9879013 1.0946282 1.0970091 1.1168322 1.2485802 1.2819118 1.4355219 1.4360574 1.4737219 1.4918023 1.5089663 1.5786845 1.5814136 1.5924284 1.6034615 1.6836864 1.7064834 1.7428655 1.7792289 1.8447266 1.8479536 1.8584286 1.8749547 1.9031382 1.9505568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.05723 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877523 -1.9874348 -1.9839621 -1.9835352 -1.9834073 -1.9833633 -1.9816007 -1.9813185 -1.9779754 -1.9778532 -1.9777478 -1.9774916 -1.9771840 -1.9770618 -1.9768677 -1.9766178 -1.9749500 -1.9743663 -1.9732786 -1.9728538 -0.4305261 -0.2470272 -0.1723716 -0.1399703 0.1729661 0.2318197 0.3094286 0.3842998 0.3943605 0.4301678 0.5075060 0.5346850 0.5446475 0.5457898 0.5823669 0.6095269 0.6095956 0.6155559 0.7452420 0.8096165 0.9346653 0.9667567 0.9751844 0.9878936 1.0946913 1.0969864 1.1166972 1.2485982 1.2817364 1.4354929 1.4360184 1.4732904 1.4917932 1.5090531 1.5788360 1.5806002 1.5931681 1.6027009 1.6836167 1.7072519 1.7437608 1.7785920 1.8444572 1.8480174 1.8591510 1.8751845 1.9037161 1.9507747 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.05823 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877522 -1.9874348 -1.9839620 -1.9835353 -1.9834073 -1.9833634 -1.9816006 -1.9813185 -1.9779754 -1.9778532 -1.9777479 -1.9774917 -1.9771842 -1.9770614 -1.9768685 -1.9766174 -1.9749498 -1.9743666 -1.9732784 -1.9728540 -0.4304857 -0.2470698 -0.1723614 -0.1400539 0.1731765 0.2316776 0.3089383 0.3847871 0.3945233 0.4302135 0.5075130 0.5346909 0.5446423 0.5457841 0.5823710 0.6095217 0.6095741 0.6155512 0.7452711 0.8096886 0.9346567 0.9664773 0.9752212 0.9878854 1.0947556 1.0969634 1.1165599 1.2486166 1.2815571 1.4354634 1.4359807 1.4728497 1.4917812 1.5091508 1.5789899 1.5797875 1.5938974 1.6019537 1.6835463 1.7080196 1.7446576 1.7779556 1.8441920 1.8480845 1.8598743 1.8754180 1.9042959 1.9509968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.05924 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877521 -1.9874348 -1.9839619 -1.9835354 -1.9834074 -1.9833635 -1.9816004 -1.9813186 -1.9779753 -1.9778531 -1.9777479 -1.9774918 -1.9771843 -1.9770609 -1.9768694 -1.9766170 -1.9749495 -1.9743669 -1.9732781 -1.9728542 -0.4304446 -0.2471133 -0.1723511 -0.1401386 0.1733904 0.2315335 0.3084464 0.3852755 0.3946884 0.4302604 0.5075202 0.5346969 0.5446371 0.5457784 0.5823751 0.6095164 0.6095522 0.6155464 0.7453008 0.8097619 0.9346478 0.9661939 0.9752586 0.9878768 1.0948211 1.0969399 1.1164204 1.2486353 1.2813740 1.4354334 1.4359446 1.4724004 1.4917662 1.5092591 1.5789757 1.5791461 1.5946073 1.6012290 1.6834752 1.7087865 1.7455556 1.7773196 1.8439310 1.8481551 1.8605986 1.8756553 1.9048778 1.9512231 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.06024 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877520 -1.9874348 -1.9839618 -1.9835355 -1.9834074 -1.9833636 -1.9816003 -1.9813186 -1.9779752 -1.9778530 -1.9777479 -1.9774919 -1.9771845 -1.9770605 -1.9768702 -1.9766166 -1.9749492 -1.9743672 -1.9732779 -1.9728544 -0.4304028 -0.2471576 -0.1723406 -0.1402246 0.1736077 0.2313873 0.3079529 0.3857649 0.3948560 0.4303083 0.5075275 0.5347030 0.5446318 0.5457726 0.5823793 0.6095110 0.6095300 0.6155416 0.7453311 0.8098365 0.9346388 0.9659065 0.9752966 0.9878678 1.0948876 1.0969160 1.1162786 1.2486543 1.2811869 1.4354027 1.4359100 1.4719427 1.4917478 1.5093777 1.5781653 1.5793046 1.5952795 1.6005448 1.6834035 1.7095523 1.7464545 1.7766843 1.8436745 1.8482292 1.8613239 1.8758962 1.9054615 1.9514536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.06124 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877519 -1.9874348 -1.9839617 -1.9835357 -1.9834074 -1.9833637 -1.9816001 -1.9813186 -1.9779751 -1.9778529 -1.9777480 -1.9774921 -1.9771846 -1.9770600 -1.9768711 -1.9766162 -1.9749490 -1.9743674 -1.9732776 -1.9728546 -0.4303602 -0.2472026 -0.1723300 -0.1403117 0.1738285 0.2312391 0.3074581 0.3862553 0.3950258 0.4303574 0.5075349 0.5347092 0.5446264 0.5457667 0.5823835 0.6095056 0.6095074 0.6155366 0.7453619 0.8099123 0.9346296 0.9656152 0.9753353 0.9878584 1.0949553 1.0968918 1.1161346 1.2486736 1.2809960 1.4353714 1.4358770 1.4714771 1.4917260 1.5095061 1.5773567 1.5794654 1.5958736 1.5999418 1.6833311 1.7103171 1.7473540 1.7760495 1.8434224 1.8483071 1.8620501 1.8761409 1.9060470 1.9516884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.06225 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877518 -1.9874348 -1.9839616 -1.9835358 -1.9834075 -1.9833638 -1.9815999 -1.9813186 -1.9779750 -1.9778528 -1.9777480 -1.9774922 -1.9771848 -1.9770596 -1.9768719 -1.9766158 -1.9749487 -1.9743677 -1.9732774 -1.9728547 -0.4303170 -0.2472485 -0.1723192 -0.1404000 0.1740527 0.2310889 0.3069619 0.3867466 0.3951980 0.4304076 0.5075425 0.5347156 0.5446209 0.5457607 0.5823877 0.6094845 0.6095001 0.6155316 0.7453933 0.8099893 0.9346202 0.9653200 0.9753745 0.9878485 1.0950241 1.0968671 1.1159883 1.2486933 1.2808010 1.4353395 1.4358455 1.4710039 1.4917005 1.5096442 1.5765503 1.5796285 1.5962967 1.5995124 1.6832581 1.7110807 1.7482536 1.7754153 1.8431749 1.8483888 1.8627772 1.8763892 1.9066344 1.9519273 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.06325 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877516 -1.9874348 -1.9839615 -1.9835359 -1.9834075 -1.9833639 -1.9815997 -1.9813187 -1.9779749 -1.9778528 -1.9777480 -1.9774923 -1.9771849 -1.9770591 -1.9768728 -1.9766154 -1.9749484 -1.9743680 -1.9732771 -1.9728549 -0.4302731 -0.2472952 -0.1723082 -0.1404894 0.1742802 0.2309367 0.3064645 0.3872385 0.3953725 0.4304590 0.5075503 0.5347221 0.5446154 0.5457546 0.5823920 0.6094612 0.6094945 0.6155266 0.7454253 0.8100676 0.9346107 0.9650208 0.9754144 0.9878382 1.0950940 1.0968420 1.1158399 1.2487133 1.2806021 1.4353070 1.4358158 1.4705235 1.4916712 1.5097915 1.5757464 1.5797938 1.5963941 1.5994117 1.6831846 1.7118430 1.7491532 1.7747816 1.8429321 1.8484746 1.8635052 1.8766412 1.9072234 1.9521705 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.06426 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877515 -1.9874348 -1.9839614 -1.9835360 -1.9834076 -1.9833640 -1.9815996 -1.9813187 -1.9779748 -1.9778527 -1.9777481 -1.9774924 -1.9771851 -1.9770587 -1.9768737 -1.9766150 -1.9749481 -1.9743683 -1.9732768 -1.9728551 -0.4302284 -0.2473428 -0.1722970 -0.1405800 0.1745112 0.2307826 0.3059659 0.3877311 0.3955492 0.4305115 0.5075581 0.5347287 0.5446097 0.5457484 0.5823964 0.6094376 0.6094889 0.6155214 0.7454578 0.8101471 0.9346009 0.9647179 0.9754549 0.9878275 1.0951651 1.0968166 1.1156892 1.2487336 1.2803991 1.4352738 1.4357877 1.4700362 1.4916378 1.5099477 1.5749455 1.5799614 1.5961100 1.5996952 1.6831105 1.7126040 1.7500522 1.7741486 1.8426940 1.8485646 1.8642341 1.8768968 1.9078141 1.9524180 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.06526 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877514 -1.9874348 -1.9839612 -1.9835361 -1.9834076 -1.9833641 -1.9815994 -1.9813187 -1.9779747 -1.9778526 -1.9777481 -1.9774926 -1.9771852 -1.9770582 -1.9768746 -1.9766146 -1.9749478 -1.9743686 -1.9732766 -1.9728553 -0.4301831 -0.2473911 -0.1722857 -0.1406717 0.1747456 0.2306265 0.3054661 0.3882243 0.3957282 0.4305653 0.5075662 0.5347355 0.5446040 0.5457421 0.5824008 0.6094136 0.6094831 0.6155162 0.7454909 0.8102278 0.9345910 0.9644111 0.9754960 0.9878163 1.0952372 1.0967907 1.1155364 1.2487542 1.2801922 1.4352400 1.4357613 1.4695425 1.4916001 1.5101125 1.5741480 1.5801312 1.5955805 1.6002268 1.6830360 1.7133636 1.7509505 1.7735163 1.8424608 1.8486590 1.8649638 1.8771561 1.9084065 1.9526698 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.06627 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142207 -1.9877513 -1.9874348 -1.9839611 -1.9835362 -1.9834076 -1.9833643 -1.9815992 -1.9813187 -1.9779746 -1.9778525 -1.9777481 -1.9774927 -1.9771854 -1.9770577 -1.9768754 -1.9766142 -1.9749476 -1.9743689 -1.9732763 -1.9728555 -0.4301370 -0.2474403 -0.1722743 -0.1407645 0.1749833 0.2304684 0.3049653 0.3887179 0.3959093 0.4306203 0.5075743 0.5347423 0.5445982 0.5457357 0.5824052 0.6093893 0.6094773 0.6155108 0.7455246 0.8103098 0.9345809 0.9641005 0.9755377 0.9878046 1.0953106 1.0967644 1.1153813 1.2487751 1.2799811 1.4352055 1.4357367 1.4690426 1.4915580 1.5102855 1.5733542 1.5803032 1.5949350 1.6008771 1.6829609 1.7141216 1.7518476 1.7728845 1.8422325 1.8487578 1.8656944 1.8774190 1.9090004 1.9529258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.06727 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397054 -3.2142436 -3.2142208 -1.9877511 -1.9874348 -1.9839610 -1.9835363 -1.9834077 -1.9833644 -1.9815990 -1.9813188 -1.9779746 -1.9778524 -1.9777482 -1.9774928 -1.9771855 -1.9770572 -1.9768763 -1.9766138 -1.9749473 -1.9743692 -1.9732760 -1.9728557 -0.4300903 -0.2474903 -0.1722626 -0.1408584 0.1752244 0.2303085 0.3044635 0.3892118 0.3960927 0.4306765 0.5075826 0.5347494 0.5445923 0.5457293 0.5824096 0.6093646 0.6094715 0.6155054 0.7455588 0.8103929 0.9345706 0.9637862 0.9755800 0.9877925 1.0953850 1.0967377 1.1152240 1.2487964 1.2797660 1.4351704 1.4357138 1.4685368 1.4915111 1.5104665 1.5725645 1.5804774 1.5942350 1.6015846 1.6828854 1.7148781 1.7527433 1.7722535 1.8420092 1.8488614 1.8664258 1.8776854 1.9095959 1.9531862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.06827 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397055 -3.2142436 -3.2142208 -1.9877510 -1.9874348 -1.9839609 -1.9835364 -1.9834077 -1.9833645 -1.9815988 -1.9813188 -1.9779745 -1.9778523 -1.9777482 -1.9774929 -1.9771857 -1.9770567 -1.9768772 -1.9766134 -1.9749470 -1.9743695 -1.9732757 -1.9728559 -0.4300429 -0.2475412 -0.1722508 -0.1409533 0.1754689 0.2301467 0.3039608 0.3897061 0.3962783 0.4307341 0.5075911 0.5347565 0.5445863 0.5457227 0.5824141 0.6093396 0.6094655 0.6155000 0.7455937 0.8104773 0.9345601 0.9634681 0.9756229 0.9877799 1.0954606 1.0967107 1.1150646 1.2488180 1.2795469 1.4351346 1.4356928 1.4680256 1.4914593 1.5106551 1.5717794 1.5806538 1.5935073 1.6023224 1.6828095 1.7156330 1.7536372 1.7716231 1.8417910 1.8489698 1.8671580 1.8779555 1.9101929 1.9534508 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.06928 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397055 -3.2142436 -3.2142208 -1.9877508 -1.9874348 -1.9839608 -1.9835366 -1.9834078 -1.9833646 -1.9815986 -1.9813188 -1.9779744 -1.9778522 -1.9777483 -1.9774931 -1.9771858 -1.9770562 -1.9768781 -1.9766130 -1.9749466 -1.9743698 -1.9732754 -1.9728561 -0.4299947 -0.2475929 -0.1722388 -0.1410494 0.1757167 0.2299830 0.3034571 0.3902005 0.3964660 0.4307929 0.5075997 0.5347638 0.5445802 0.5457161 0.5824186 0.6093142 0.6094595 0.6154944 0.7456291 0.8105629 0.9345494 0.9631463 0.9756665 0.9877669 1.0955373 1.0966832 1.1149030 1.2488400 1.2793235 1.4350980 1.4356735 1.4675092 1.4914023 1.5108510 1.5709991 1.5808322 1.5927644 1.6030779 1.6827332 1.7163861 1.7545290 1.7709934 1.8415779 1.8490833 1.8678911 1.8782291 1.9107913 1.9537198 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.07028 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397055 -3.2142436 -3.2142208 -1.9877507 -1.9874348 -1.9839606 -1.9835367 -1.9834078 -1.9833647 -1.9815984 -1.9813188 -1.9779743 -1.9778522 -1.9777483 -1.9774932 -1.9771860 -1.9770557 -1.9768790 -1.9766126 -1.9749463 -1.9743701 -1.9732751 -1.9728563 -0.4299459 -0.2476454 -0.1722267 -0.1411465 0.1759678 0.2298174 0.3029527 0.3906950 0.3966559 0.4308531 0.5076085 0.5347713 0.5445741 0.5457093 0.5824231 0.6092885 0.6094534 0.6154888 0.7456651 0.8106498 0.9345385 0.9628209 0.9757106 0.9877535 1.0956151 1.0966553 1.1147393 1.2488622 1.2790961 1.4350607 1.4356561 1.4669880 1.4913399 1.5110540 1.5702242 1.5810128 1.5920128 1.6038447 1.6826566 1.7171375 1.7554184 1.7703644 1.8413701 1.8492021 1.8686249 1.8785062 1.9113912 1.9539932 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.07129 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397055 -3.2142436 -3.2142208 -1.9877506 -1.9874348 -1.9839605 -1.9835368 -1.9834079 -1.9833648 -1.9815982 -1.9813188 -1.9779741 -1.9778521 -1.9777483 -1.9774933 -1.9771861 -1.9770552 -1.9768799 -1.9766122 -1.9749460 -1.9743704 -1.9732749 -1.9728565 -0.4298964 -0.2476988 -0.1722144 -0.1412446 0.1762222 0.2296501 0.3024474 0.3911895 0.3968479 0.4309147 0.5076174 0.5347788 0.5445679 0.5457025 0.5824277 0.6092624 0.6094472 0.6154831 0.7457016 0.8107378 0.9345274 0.9624919 0.9757553 0.9877395 1.0956941 1.0966270 1.1145733 1.2488848 1.2788645 1.4350227 1.4356405 1.4664621 1.4912719 1.5112637 1.5694550 1.5811955 1.5912561 1.6046192 1.6825796 1.7178871 1.7563050 1.7697362 1.8411677 1.8493263 1.8693594 1.8787869 1.9119924 1.9542709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.07229 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397055 -3.2142436 -3.2142208 -1.9877504 -1.9874348 -1.9839604 -1.9835369 -1.9834079 -1.9833649 -1.9815981 -1.9813189 -1.9779740 -1.9778520 -1.9777484 -1.9774935 -1.9771863 -1.9770547 -1.9768808 -1.9766117 -1.9749457 -1.9743707 -1.9732746 -1.9728568 -0.4298461 -0.2477531 -0.1722019 -0.1413437 0.1764799 0.2294809 0.3019414 0.3916839 0.3970419 0.4309776 0.5076264 0.5347865 0.5445615 0.5456956 0.5824323 0.6092360 0.6094410 0.6154773 0.7457388 0.8108271 0.9345162 0.9621592 0.9758007 0.9877251 1.0957742 1.0965983 1.1144053 1.2489077 1.2786287 1.4349839 1.4356267 1.4659320 1.4911980 1.5114798 1.5686920 1.5813803 1.5904965 1.6053990 1.6825024 1.7186347 1.7571886 1.7691086 1.8409706 1.8494561 1.8700948 1.8790710 1.9125950 1.9545529 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.07329 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397055 -3.2142436 -3.2142208 -1.9877503 -1.9874348 -1.9839602 -1.9835371 -1.9834079 -1.9833651 -1.9815978 -1.9813189 -1.9779739 -1.9778519 -1.9777484 -1.9774936 -1.9771864 -1.9770542 -1.9768818 -1.9766113 -1.9749454 -1.9743711 -1.9732743 -1.9728570 -0.4297952 -0.2478082 -0.1721893 -0.1414439 0.1767410 0.2293099 0.3014348 0.3921782 0.3972380 0.4310420 0.5076356 0.5347944 0.5445552 0.5456885 0.5824369 0.6092092 0.6094347 0.6154714 0.7457766 0.8109176 0.9345047 0.9618230 0.9758466 0.9877103 1.0958554 1.0965692 1.1142351 1.2489309 1.2783888 1.4349444 1.4356148 1.4653979 1.4911180 1.5117022 1.5679354 1.5815671 1.5897355 1.6061827 1.6824248 1.7193804 1.7580688 1.7684818 1.8407790 1.8495917 1.8708309 1.8793587 1.9131989 1.9548394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.07430 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397055 -3.2142436 -3.2142208 -1.9877501 -1.9874348 -1.9839601 -1.9835372 -1.9834080 -1.9833652 -1.9815976 -1.9813189 -1.9779738 -1.9778518 -1.9777485 -1.9774937 -1.9771866 -1.9770537 -1.9768827 -1.9766109 -1.9749451 -1.9743714 -1.9732740 -1.9728572 -0.4297436 -0.2478641 -0.1721765 -0.1415451 0.1770053 0.2291372 0.3009275 0.3926722 0.3974362 0.4311079 0.5076450 0.5348024 0.5445487 0.5456814 0.5824416 0.6091821 0.6094283 0.6154655 0.7458149 0.8110093 0.9344930 0.9614832 0.9758932 0.9876949 1.0959377 1.0965397 1.1140627 1.2489545 1.2781447 1.4349040 1.4356048 1.4648600 1.4910315 1.5119305 1.5671857 1.5817559 1.5889739 1.6069693 1.6823471 1.7201242 1.7589452 1.7678557 1.8405930 1.8497334 1.8715677 1.8796498 1.9138041 1.9551302 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.07530 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397055 -3.2142436 -3.2142208 -1.9877500 -1.9874347 -1.9839600 -1.9835373 -1.9834080 -1.9833653 -1.9815974 -1.9813189 -1.9779737 -1.9778517 -1.9777485 -1.9774939 -1.9771867 -1.9770532 -1.9768836 -1.9766105 -1.9749447 -1.9743717 -1.9732736 -1.9728574 -0.4296912 -0.2479209 -0.1721636 -0.1416472 0.1772729 0.2289627 0.3004196 0.3931659 0.3976364 0.4311752 0.5076545 0.5348105 0.5445421 0.5456742 0.5824462 0.6091547 0.6094219 0.6154595 0.7458539 0.8111023 0.9344812 0.9611400 0.9759403 0.9876791 1.0960212 1.0965098 1.1138883 1.2489784 1.2778963 1.4348628 1.4355965 1.4643186 1.4909384 1.5121645 1.5664433 1.5819467 1.5882126 1.6077582 1.6822692 1.7208659 1.7598176 1.7672304 1.8404126 1.8498813 1.8723052 1.8799444 1.9144105 1.9554254 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.07631 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397055 -3.2142435 -3.2142208 -1.9877498 -1.9874347 -1.9839598 -1.9835375 -1.9834081 -1.9833654 -1.9815972 -1.9813190 -1.9779736 -1.9778516 -1.9777485 -1.9774940 -1.9771869 -1.9770526 -1.9768845 -1.9766101 -1.9749444 -1.9743720 -1.9732733 -1.9728576 -0.4296382 -0.2479786 -0.1721504 -0.1417503 0.1775437 0.2287864 0.2999112 0.3936592 0.3978385 0.4312441 0.5076642 0.5348188 0.5445355 0.5456670 0.5824509 0.6091269 0.6094153 0.6154534 0.7458935 0.8111964 0.9344691 0.9607933 0.9759880 0.9876628 1.0961059 1.0964795 1.1137117 1.2490026 1.2776437 1.4348207 1.4355901 1.4637740 1.4908384 1.5124040 1.5657086 1.5821395 1.5874519 1.6085487 1.6821911 1.7216055 1.7606856 1.7666059 1.8402379 1.8500357 1.8730435 1.8802425 1.9150182 1.9557250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.07731 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397055 -3.2142435 -3.2142208 -1.9877496 -1.9874347 -1.9839597 -1.9835376 -1.9834081 -1.9833655 -1.9815970 -1.9813190 -1.9779735 -1.9778515 -1.9777486 -1.9774942 -1.9771870 -1.9770521 -1.9768855 -1.9766097 -1.9749440 -1.9743723 -1.9732730 -1.9728578 -0.4295844 -0.2480372 -0.1721372 -0.1418544 0.1778178 0.2286085 0.2994022 0.3941520 0.3980427 0.4313146 0.5076740 0.5348273 0.5445288 0.5456596 0.5824556 0.6090988 0.6094088 0.6154472 0.7459336 0.8112918 0.9344568 0.9604431 0.9760363 0.9876461 1.0961916 1.0964487 1.1135330 1.2490271 1.2773869 1.4347778 1.4355856 1.4632263 1.4907312 1.5126486 1.5649820 1.5823342 1.5866924 1.6093404 1.6821129 1.7223429 1.7615490 1.7659821 1.8400689 1.8501967 1.8737824 1.8805439 1.9156270 1.9560291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.07831 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397055 -3.2142435 -3.2142208 -1.9877495 -1.9874347 -1.9839595 -1.9835377 -1.9834082 -1.9833657 -1.9815968 -1.9813190 -1.9779734 -1.9778514 -1.9777486 -1.9774943 -1.9771872 -1.9770516 -1.9768864 -1.9766092 -1.9749437 -1.9743727 -1.9732727 -1.9728580 -0.4295300 -0.2480966 -0.1721237 -0.1419594 0.1780951 0.2284289 0.2988928 0.3946442 0.3982488 0.4313866 0.5076840 0.5348359 0.5445220 0.5456521 0.5824603 0.6090703 0.6094021 0.6154410 0.7459744 0.8113884 0.9344443 0.9600896 0.9760853 0.9876289 1.0962785 1.0964176 1.1133522 1.2490520 1.2771258 1.4347340 1.4355828 1.4626759 1.4906165 1.5128983 1.5642639 1.5825309 1.5859344 1.6101330 1.6820346 1.7230782 1.7624073 1.7653591 1.8399058 1.8503646 1.8745221 1.8808488 1.9162370 1.9563376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.07932 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397055 -3.2142435 -3.2142208 -1.9877493 -1.9874347 -1.9839594 -1.9835379 -1.9834082 -1.9833658 -1.9815966 -1.9813190 -1.9779732 -1.9778513 -1.9777487 -1.9774944 -1.9771873 -1.9770510 -1.9768873 -1.9766088 -1.9749434 -1.9743730 -1.9732724 -1.9728583 -0.4294749 -0.2481569 -0.1721101 -0.1420653 0.1783757 0.2282476 0.2983830 0.3951357 0.3984568 0.4314603 0.5076941 0.5348446 0.5445151 0.5456445 0.5824651 0.6090415 0.6093954 0.6154346 0.7460158 0.8114861 0.9344317 0.9597326 0.9761348 0.9876112 1.0963665 1.0963861 1.1131693 1.2490772 1.2768605 1.4346892 1.4355818 1.4621229 1.4904942 1.5131527 1.5635547 1.5827294 1.5851780 1.6109263 1.6819563 1.7238113 1.7632603 1.7647370 1.8397486 1.8505397 1.8752624 1.8811570 1.9168482 1.9566505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08032 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446560 -3.2446479 -3.2397236 -3.2397055 -3.2142435 -3.2142208 -1.9877491 -1.9874347 -1.9839593 -1.9835380 -1.9834083 -1.9833659 -1.9815964 -1.9813190 -1.9779731 -1.9778512 -1.9777487 -1.9774946 -1.9771875 -1.9770505 -1.9768883 -1.9766084 -1.9749430 -1.9743733 -1.9732721 -1.9728585 -0.4294190 -0.2482181 -0.1720964 -0.1421722 0.1786594 0.2280646 0.2978728 0.3956265 0.3986667 0.4315357 0.5077044 0.5348535 0.5445082 0.5456369 0.5824698 0.6090124 0.6093886 0.6154282 0.7460578 0.8115851 0.9344188 0.9593724 0.9761849 0.9875930 1.0963542 1.0964557 1.1129844 1.2491027 1.2765909 1.4346435 1.4355825 1.4615675 1.4903639 1.5134117 1.5628547 1.5829298 1.5844236 1.6117199 1.6818779 1.7245422 1.7641076 1.7641156 1.8395974 1.8507221 1.8760035 1.8814687 1.9174604 1.9569679 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08133 0.00000 0.00000 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446558 -3.2446468 -3.2397232 -3.2397055 -3.2142432 -3.2142206 -1.9877490 -1.9874298 -1.9839548 -1.9835250 -1.9834083 -1.9833619 -1.9815839 -1.9813121 -1.9779716 -1.9778510 -1.9777224 -1.9774509 -1.9771862 -1.9770440 -1.9768892 -1.9766076 -1.9749347 -1.9743733 -1.9732703 -1.9728287 -0.4293625 -0.2482802 -0.1720823 -0.1422799 0.1789463 0.2278804 0.2973623 0.3961165 0.3988792 0.4316129 0.5077154 0.5348635 0.5445030 0.5456338 0.5824808 0.6089833 0.6093927 0.6154332 0.7461009 0.8116857 0.9344059 0.9590091 0.9762360 0.9875750 1.0963226 1.0965460 1.1127987 1.2491289 1.2763172 1.4345968 1.4355868 1.4610100 1.4902253 1.5136751 1.5621672 1.5831321 1.5836721 1.6125155 1.6818011 1.7252709 1.7634952 1.7649535 1.8394524 1.8509121 1.8767465 1.8817875 1.9180750 1.9572993 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10160.707 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08233 0.00000 0.00000 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446558 -3.2446468 -3.2397232 -3.2397055 -3.2142432 -3.2142206 -1.9877488 -1.9874298 -1.9839546 -1.9835251 -1.9834084 -1.9833621 -1.9815837 -1.9813122 -1.9779715 -1.9778509 -1.9777225 -1.9774511 -1.9771863 -1.9770435 -1.9768902 -1.9766071 -1.9749343 -1.9743736 -1.9732699 -1.9728289 -0.4293052 -0.2483431 -0.1720682 -0.1423885 0.1792365 0.2276942 0.2968514 0.3966055 0.3990929 0.4316918 0.5077260 0.5348728 0.5444959 0.5456259 0.5824855 0.6089535 0.6093857 0.6154266 0.7461442 0.8117871 0.9343926 0.9586423 0.9762873 0.9875558 1.0962898 1.0966374 1.1126096 1.2491551 1.2760391 1.4345490 1.4355909 1.4604506 1.4900782 1.5139427 1.5614869 1.5829221 1.5833362 1.6133092 1.6817228 1.7259972 1.7628754 1.7657886 1.8393133 1.8511099 1.8774888 1.8821058 1.9186893 1.9576256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3386.902 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.565 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.00000 0.00000 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446558 -3.2446468 -3.2397232 -3.2397055 -3.2142432 -3.2142206 -1.9877486 -1.9874298 -1.9839545 -1.9835253 -1.9834084 -1.9833622 -1.9815835 -1.9813122 -1.9779714 -1.9778508 -1.9777226 -1.9774513 -1.9771864 -1.9770429 -1.9768911 -1.9766067 -1.9749339 -1.9743740 -1.9732696 -1.9728292 -0.4292473 -0.2484070 -0.1720540 -0.1424979 0.1795298 0.2275064 0.2963401 0.3970936 0.3993084 0.4317725 0.5077368 0.5348821 0.5444887 0.5456180 0.5824903 0.6089234 0.6093787 0.6154200 0.7461881 0.8118897 0.9343791 0.9582722 0.9763391 0.9875362 1.0962567 1.0967300 1.1124185 1.2491816 1.2757566 1.4345002 1.4355967 1.4598893 1.4899224 1.5142142 1.5608171 1.5821746 1.5835420 1.6141027 1.6816446 1.7267212 1.7622565 1.7666170 1.8391803 1.8513157 1.8782318 1.8824275 1.9193047 1.9579563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08434 0.00000 0.00000 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446558 -3.2446468 -3.2397232 -3.2397055 -3.2142432 -3.2142206 -1.9877484 -1.9874298 -1.9839543 -1.9835254 -1.9834084 -1.9833623 -1.9815833 -1.9813123 -1.9779712 -1.9778507 -1.9777227 -1.9774515 -1.9771866 -1.9770424 -1.9768921 -1.9766063 -1.9749336 -1.9743743 -1.9732693 -1.9728295 -0.4291887 -0.2484717 -0.1720396 -0.1426083 0.1798262 0.2273171 0.2958287 0.3975805 0.3995257 0.4318551 0.5077478 0.5348917 0.5444814 0.5456100 0.5824950 0.6088929 0.6093717 0.6154132 0.7462326 0.8119936 0.9343653 0.9578989 0.9763916 0.9875161 1.0962231 1.0968237 1.1122253 1.2492084 1.2754699 1.4344503 1.4356041 1.4593265 1.4897575 1.5144895 1.5601581 1.5814297 1.5837496 1.6148957 1.6815665 1.7274428 1.7616384 1.7674384 1.8390535 1.8515298 1.8789754 1.8827524 1.9199212 1.9582915 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3386.902 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.565 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08534 0.00000 0.00000 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446558 -3.2446468 -3.2397232 -3.2397055 -3.2142431 -3.2142206 -1.9877482 -1.9874298 -1.9839542 -1.9835256 -1.9834085 -1.9833624 -1.9815831 -1.9813123 -1.9779711 -1.9778506 -1.9777228 -1.9774518 -1.9771867 -1.9770419 -1.9768930 -1.9766059 -1.9749332 -1.9743747 -1.9732689 -1.9728297 -0.4291294 -0.2485374 -0.1720251 -0.1427194 0.1801258 0.2271262 0.2953170 0.3980663 0.3997447 0.4319396 0.5077589 0.5349014 0.5444740 0.5456019 0.5824998 0.6088621 0.6093646 0.6154064 0.7462777 0.8120986 0.9343514 0.9575225 0.9764446 0.9874955 1.0961892 1.0969185 1.1120301 1.2492356 1.2751789 1.4343992 1.4356130 1.4587622 1.4895834 1.5147685 1.5595104 1.5806875 1.5839590 1.6156883 1.6814886 1.7281621 1.7610211 1.7682525 1.8389331 1.8517524 1.8797197 1.8830806 1.9205386 1.9586312 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10160.707 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.565 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08635 0.00000 0.00000 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252524 -3.2446557 -3.2446468 -3.2397232 -3.2397055 -3.2142431 -3.2142206 -1.9877481 -1.9874298 -1.9839540 -1.9835257 -1.9834085 -1.9833626 -1.9815830 -1.9813124 -1.9779710 -1.9778505 -1.9777229 -1.9774520 -1.9771868 -1.9770413 -1.9768940 -1.9766055 -1.9749328 -1.9743750 -1.9732686 -1.9728300 -0.4290693 -0.2486039 -0.1720104 -0.1428314 0.1804285 0.2269338 0.2948050 0.3985508 0.3999655 0.4320261 0.5077702 0.5349112 0.5444666 0.5455937 0.5825045 0.6088310 0.6093574 0.6153995 0.7463235 0.8122048 0.9343372 0.9571429 0.9764982 0.9874744 1.0961548 1.0970145 1.1118329 1.2492631 1.2748836 1.4343469 1.4356235 1.4581968 1.4893997 1.5150509 1.5588742 1.5799483 1.5841701 1.6164801 1.6814109 1.7288790 1.7604047 1.7690591 1.8388189 1.8519838 1.8804646 1.8834121 1.9211570 1.9589753 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08735 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446557 -3.2446481 -3.2397235 -3.2397056 -3.2142434 -3.2142206 -1.9877490 -1.9874484 -1.9839684 -1.9835305 -1.9834114 -1.9833812 -1.9816041 -1.9813316 -1.9779792 -1.9778540 -1.9777241 -1.9774552 -1.9771910 -1.9770484 -1.9768984 -1.9766105 -1.9749324 -1.9743758 -1.9732704 -1.9728303 -0.4290086 -0.2486715 -0.1719958 -0.1429442 0.1807341 0.2267398 0.2942929 0.3990339 0.4001880 0.4321146 0.5077756 0.5349205 0.5444567 0.5455737 0.5825070 0.6087993 0.6093475 0.6153864 0.7463697 0.8123122 0.9343226 0.9567601 0.9765520 0.9874528 1.0961199 1.0971115 1.1116331 1.2492893 1.2745824 1.4342918 1.4356351 1.4576265 1.4892061 1.5153358 1.5582479 1.5792054 1.5843794 1.6172711 1.6813313 1.7295927 1.7597878 1.7698577 1.8387081 1.8522232 1.8812094 1.8837394 1.9217568 1.9593235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08835 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446557 -3.2446481 -3.2397235 -3.2397056 -3.2142433 -3.2142207 -1.9877488 -1.9874485 -1.9839681 -1.9835306 -1.9834115 -1.9833813 -1.9816039 -1.9813317 -1.9779790 -1.9778539 -1.9777242 -1.9774554 -1.9771911 -1.9770478 -1.9768994 -1.9766101 -1.9749320 -1.9743762 -1.9732700 -1.9728306 -0.4289472 -0.2487399 -0.1719808 -0.1430578 0.1810430 0.2265445 0.2937807 0.3995157 0.4004122 0.4322052 0.5077872 0.5349307 0.5444491 0.5455654 0.5825117 0.6087675 0.6093402 0.6153794 0.7464168 0.8124209 0.9343080 0.9563744 0.9766068 0.9874307 1.0960847 1.0972098 1.1114319 1.2493175 1.2742785 1.4342370 1.4356483 1.4570591 1.4890026 1.5156247 1.5576359 1.5784723 1.5845937 1.6180612 1.6812542 1.7303048 1.7591731 1.7706481 1.8386067 1.8524729 1.8819555 1.8840774 1.9223771 1.9596766 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08936 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446557 -3.2446481 -3.2397235 -3.2397056 -3.2142433 -3.2142207 -1.9877486 -1.9874486 -1.9839679 -1.9835307 -1.9834115 -1.9833814 -1.9816038 -1.9813318 -1.9779789 -1.9778537 -1.9777243 -1.9774557 -1.9771913 -1.9770472 -1.9769004 -1.9766097 -1.9749316 -1.9743765 -1.9732697 -1.9728309 -0.4288851 -0.2488092 -0.1719657 -0.1431721 0.1813550 0.2263476 0.2932683 0.3999959 0.4006382 0.4322979 0.5077989 0.5349410 0.5444414 0.5455569 0.5825165 0.6087354 0.6093328 0.6153722 0.7464645 0.8125307 0.9342931 0.9559856 0.9766621 0.9874081 1.0960491 1.0973092 1.1112286 1.2493459 1.2739703 1.4341809 1.4356627 1.4564909 1.4887890 1.5159165 1.5570365 1.5777425 1.5848097 1.6188502 1.6811773 1.7310145 1.7585593 1.7714299 1.8385118 1.8527320 1.8827022 1.8844185 1.9229983 1.9600342 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.09036 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252525 -3.2446557 -3.2446481 -3.2397235 -3.2397056 -3.2142433 -3.2142207 -1.9877484 -1.9874487 -1.9839677 -1.9835309 -1.9834115 -1.9833815 -1.9816036 -1.9813319 -1.9779788 -1.9778536 -1.9777244 -1.9774559 -1.9771914 -1.9770466 -1.9769014 -1.9766093 -1.9749312 -1.9743768 -1.9732693 -1.9728312 -0.4288223 -0.2488794 -0.1719504 -0.1432872 0.1816701 0.2261493 0.2927559 0.4004744 0.4008658 0.4323928 0.5078109 0.5349516 0.5444337 0.5455484 0.5825212 0.6087029 0.6093254 0.6153650 0.7465128 0.8126417 0.9342780 0.9555938 0.9767180 0.9873850 1.0960132 1.0974097 1.1110234 1.2493747 1.2736578 1.4341235 1.4356783 1.4559221 1.4885648 1.5162113 1.5564501 1.5770161 1.5850273 1.6196380 1.6811009 1.7317218 1.7579463 1.7722028 1.8384235 1.8530009 1.8834495 1.8847629 1.9236204 1.9603964 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.09137 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252525 -3.2446557 -3.2446481 -3.2397235 -3.2397056 -3.2142433 -3.2142207 -1.9877482 -1.9874488 -1.9839675 -1.9835310 -1.9834116 -1.9833817 -1.9816034 -1.9813320 -1.9779787 -1.9778535 -1.9777244 -1.9774562 -1.9771916 -1.9770460 -1.9769024 -1.9766089 -1.9749308 -1.9743772 -1.9732689 -1.9728314 -0.4287588 -0.2489505 -0.1719349 -0.1434030 0.1819883 0.2259496 0.2922433 0.4009513 0.4010951 0.4324899 0.5078230 0.5349623 0.5444259 0.5455397 0.5825259 0.6086702 0.6093180 0.6153577 0.7465618 0.8127539 0.9342627 0.9551990 0.9767745 0.9873615 1.0959768 1.0975114 1.1108161 1.2494039 1.2733411 1.4340646 1.4356950 1.4553529 1.4883301 1.5165087 1.5558770 1.5762932 1.5852464 1.6204244 1.6810248 1.7324266 1.7573342 1.7729666 1.8383417 1.8532797 1.8841974 1.8851104 1.9242434 1.9607630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.09237 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252525 -3.2446557 -3.2446481 -3.2397235 -3.2397057 -3.2142433 -3.2142207 -1.9877480 -1.9874489 -1.9839673 -1.9835311 -1.9834116 -1.9833818 -1.9816032 -1.9813321 -1.9779785 -1.9778534 -1.9777245 -1.9774564 -1.9771917 -1.9770455 -1.9769033 -1.9766085 -1.9749304 -1.9743776 -1.9732686 -1.9728317 -0.4286946 -0.2490226 -0.1719193 -0.1435196 0.1823095 0.2257485 0.2917308 0.4013259 0.4014263 0.4325894 0.5078353 0.5349732 0.5444180 0.5455310 0.5825307 0.6086371 0.6093104 0.6153504 0.7466115 0.8128673 0.9342472 0.9548013 0.9768315 0.9873374 1.0959400 1.0976142 1.1106069 1.2494333 1.2730200 1.4340043 1.4357126 1.4547835 1.4880845 1.5168087 1.5553175 1.5755738 1.5854670 1.6212094 1.6809492 1.7331291 1.7567230 1.7737209 1.8382665 1.8535688 1.8849459 1.8854611 1.9248674 1.9611341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.09337 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252525 -3.2446557 -3.2446481 -3.2397235 -3.2397057 -3.2142433 -3.2142207 -1.9877479 -1.9874490 -1.9839671 -1.9835313 -1.9834117 -1.9833819 -1.9816030 -1.9813321 -1.9779784 -1.9778532 -1.9777246 -1.9774567 -1.9771919 -1.9770449 -1.9769043 -1.9766081 -1.9749300 -1.9743779 -1.9732682 -1.9728320 -0.4286297 -0.2490956 -0.1719035 -0.1436369 0.1826338 0.2255460 0.2912182 0.4015584 0.4018995 0.4326913 0.5078478 0.5349843 0.5444100 0.5455222 0.5825353 0.6086037 0.6093029 0.6153429 0.7466618 0.8129819 0.9342314 0.9544007 0.9768891 0.9873128 1.0959028 1.0977181 1.1103958 1.2494631 1.2726947 1.4339423 1.4357312 1.4542140 1.4878279 1.5171111 1.5547719 1.5748583 1.5856891 1.6219929 1.6808741 1.7338291 1.7561127 1.7744655 1.8381981 1.8538683 1.8856949 1.8858150 1.9254921 1.9615097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.09438 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252525 -3.2446557 -3.2446481 -3.2397235 -3.2397057 -3.2142433 -3.2142207 -1.9877477 -1.9874491 -1.9839669 -1.9835314 -1.9834117 -1.9833820 -1.9816028 -1.9813322 -1.9779783 -1.9778531 -1.9777247 -1.9774569 -1.9771920 -1.9770443 -1.9769053 -1.9766077 -1.9749296 -1.9743783 -1.9732678 -1.9728323 -0.4285641 -0.2491696 -0.1718876 -0.1437548 0.1829610 0.2253422 0.2907056 0.4017924 0.4023706 0.4327956 0.5078604 0.5349956 0.5444020 0.5455134 0.5825400 0.6085700 0.6092952 0.6153354 0.7467128 0.8130977 0.9342154 0.9539972 0.9769472 0.9872878 1.0958652 1.0978232 1.1101827 1.2494933 1.2723651 1.4338788 1.4357504 1.4536445 1.4875601 1.5174159 1.5542405 1.5741465 1.5859127 1.6227747 1.6807995 1.7345268 1.7555033 1.7751999 1.8381363 1.8541785 1.8861720 1.8864445 1.9261178 1.9618897 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.09538 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252525 -3.2446557 -3.2446481 -3.2397235 -3.2397057 -3.2142433 -3.2142207 -1.9877475 -1.9874492 -1.9839667 -1.9835316 -1.9834118 -1.9833821 -1.9816026 -1.9813323 -1.9779781 -1.9778530 -1.9777248 -1.9774572 -1.9771922 -1.9770437 -1.9769063 -1.9766073 -1.9749291 -1.9743786 -1.9732675 -1.9728326 -0.4284978 -0.2492445 -0.1718715 -0.1438735 0.1832913 0.2251370 0.2901930 0.4020280 0.4028396 0.4329024 0.5078733 0.5350070 0.5443939 0.5455044 0.5825447 0.6085359 0.6092876 0.6153278 0.7467645 0.8132147 0.9341991 0.9535909 0.9770060 0.9872622 1.0958272 1.0979295 1.1099677 1.2495237 1.2720312 1.4338136 1.4357702 1.4530754 1.4872811 1.5177228 1.5537235 1.5734387 1.5861376 1.6235547 1.6807254 1.7352220 1.7548948 1.7759240 1.8380812 1.8544995 1.8865320 1.8871947 1.9267443 1.9622743 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.09639 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252525 -3.2446557 -3.2446481 -3.2397235 -3.2397057 -3.2142433 -3.2142207 -1.9877473 -1.9874493 -1.9839664 -1.9835317 -1.9834118 -1.9833823 -1.9816024 -1.9813324 -1.9779780 -1.9778528 -1.9777249 -1.9774574 -1.9771923 -1.9770431 -1.9769073 -1.9766069 -1.9749287 -1.9743790 -1.9732671 -1.9728329 -0.4284308 -0.2493203 -0.1718553 -0.1439928 0.1836245 0.2249305 0.2896805 0.4022651 0.4033065 0.4330118 0.5078863 0.5350186 0.5443857 0.5454954 0.5825493 0.6085015 0.6092798 0.6153202 0.7468168 0.8133329 0.9341826 0.9531818 0.9770652 0.9872361 1.0957888 1.0980368 1.1097507 1.2495545 1.2716931 1.4337467 1.4357905 1.4525066 1.4869906 1.5180319 1.5532212 1.5727350 1.5863640 1.6243328 1.6806520 1.7359149 1.7542872 1.7766375 1.8380330 1.8548317 1.8868952 1.8879454 1.9273716 1.9626633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.09739 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252525 -3.2446557 -3.2446481 -3.2397235 -3.2397057 -3.2142433 -3.2142207 -1.9877471 -1.9874494 -1.9839662 -1.9835319 -1.9834119 -1.9833824 -1.9816022 -1.9813325 -1.9779779 -1.9778527 -1.9777250 -1.9774577 -1.9771925 -1.9770425 -1.9769083 -1.9766065 -1.9749283 -1.9743793 -1.9732667 -1.9728331 -0.4283631 -0.2493971 -0.1718389 -0.1441127 0.1839608 0.2247227 0.2891680 0.4025037 0.4037710 0.4331239 0.5078995 0.5350305 0.5443774 0.5454862 0.5825539 0.6084669 0.6092720 0.6153124 0.7468698 0.8134522 0.9341659 0.9527699 0.9771251 0.9872095 1.0957499 1.0981454 1.1095318 1.2495856 1.2713507 1.4336779 1.4358110 1.4519385 1.4866885 1.5183429 1.5527339 1.5720355 1.5865917 1.6251089 1.6805792 1.7366054 1.7536805 1.7773401 1.8379915 1.8551752 1.8872615 1.8886967 1.9279998 1.9630568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.09839 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252525 -3.2446557 -3.2446481 -3.2397235 -3.2397057 -3.2142433 -3.2142207 -1.9877469 -1.9874495 -1.9839660 -1.9835320 -1.9834119 -1.9833825 -1.9816020 -1.9813326 -1.9779777 -1.9778525 -1.9777251 -1.9774579 -1.9771926 -1.9770418 -1.9769094 -1.9766061 -1.9749278 -1.9743797 -1.9732663 -1.9728334 -0.4282947 -0.2494749 -0.1718224 -0.1442333 0.1843000 0.2245136 0.2886556 0.4027438 0.4042331 0.4332388 0.5079129 0.5350425 0.5443691 0.5454770 0.5825585 0.6084319 0.6092642 0.6153046 0.7469235 0.8135727 0.9341490 0.9523553 0.9771855 0.9871824 1.0957107 1.0982550 1.1093110 1.2496171 1.2710041 1.4336072 1.4358316 1.4513711 1.4863749 1.5186557 1.5522616 1.5713403 1.5868207 1.6258829 1.6805072 1.7372936 1.7530747 1.7780315 1.8379570 1.8555303 1.8876308 1.8894485 1.9286288 1.9634548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.09940 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252525 -3.2446557 -3.2446481 -3.2397235 -3.2397057 -3.2142433 -3.2142208 -1.9877466 -1.9874496 -1.9839658 -1.9835322 -1.9834120 -1.9833826 -1.9816018 -1.9813327 -1.9779776 -1.9778524 -1.9777252 -1.9774582 -1.9771928 -1.9770412 -1.9769104 -1.9766057 -1.9749274 -1.9743801 -1.9732659 -1.9728337 -0.4282256 -0.2495536 -0.1718057 -0.1443545 0.1846421 0.2243033 0.2881433 0.4029853 0.4046927 0.4333564 0.5079264 0.5350547 0.5443607 0.5454677 0.5825630 0.6083965 0.6092563 0.6152967 0.7469779 0.8136945 0.9341317 0.9519381 0.9772464 0.9871548 1.0956711 1.0983658 1.1090883 1.2496489 1.2706533 1.4335346 1.4358520 1.4508048 1.4860496 1.5189702 1.5518047 1.5706496 1.5870510 1.6266547 1.6804359 1.7379795 1.7524698 1.7787115 1.8379292 1.8558971 1.8880031 1.8902008 1.9292586 1.9638572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.10040 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252525 -3.2446557 -3.2446482 -3.2397235 -3.2397057 -3.2142433 -3.2142208 -1.9877464 -1.9874497 -1.9839655 -1.9835323 -1.9834120 -1.9833827 -1.9816015 -1.9813328 -1.9779774 -1.9778523 -1.9777253 -1.9774585 -1.9771929 -1.9770406 -1.9769114 -1.9766053 -1.9749270 -1.9743804 -1.9732655 -1.9728340 -0.4281558 -0.2496333 -0.1717889 -0.1444763 0.1849872 0.2240917 0.2876311 0.4032282 0.4051497 0.4334769 0.5079402 0.5350671 0.5443522 0.5454583 0.5825675 0.6083609 0.6092484 0.6152888 0.7470329 0.8138174 0.9341143 0.9515181 0.9773079 0.9871267 1.0956310 1.0984778 1.1088637 1.2496810 1.2702982 1.4334598 1.4358721 1.4502397 1.4857127 1.5192864 1.5513634 1.5699633 1.5872826 1.6274241 1.6803653 1.7386631 1.7518659 1.7793798 1.8379084 1.8562758 1.8883785 1.8909537 1.9298892 1.9642640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.10141 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252525 -3.2446557 -3.2446482 -3.2397235 -3.2397057 -3.2142433 -3.2142208 -1.9877462 -1.9874498 -1.9839653 -1.9835325 -1.9834121 -1.9833829 -1.9816013 -1.9813329 -1.9779773 -1.9778521 -1.9777254 -1.9774587 -1.9771931 -1.9770400 -1.9769124 -1.9766049 -1.9749265 -1.9743808 -1.9732652 -1.9728343 -0.4280854 -0.2497140 -0.1717720 -0.1445986 0.1853352 0.2238789 0.2871191 0.4034725 0.4056039 0.4336005 0.5079541 0.5350797 0.5443437 0.5454489 0.5825719 0.6083250 0.6092404 0.6152808 0.7470887 0.8139414 0.9340966 0.9510956 0.9773700 0.9870980 1.0955906 1.0985909 1.1086373 1.2497135 1.2699390 1.4333830 1.4358916 1.4496761 1.4853640 1.5196041 1.5509376 1.5692818 1.5875153 1.6281912 1.6802956 1.7393444 1.7512629 1.7800363 1.8378945 1.8566666 1.8887568 1.8917070 1.9305207 1.9646753 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.10241 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252525 -3.2446557 -3.2446482 -3.2397235 -3.2397057 -3.2142433 -3.2142208 -1.9877460 -1.9874499 -1.9839651 -1.9835326 -1.9834121 -1.9833830 -1.9816011 -1.9813330 -1.9779771 -1.9778520 -1.9777255 -1.9774590 -1.9771932 -1.9770393 -1.9769134 -1.9766045 -1.9749261 -1.9743812 -1.9732648 -1.9728346 -0.4280142 -0.2497956 -0.1717548 -0.1447216 0.1856861 0.2236650 0.2866072 0.4037183 0.4060553 0.4337271 0.5079683 0.5350926 0.5443350 0.5454393 0.5825764 0.6082887 0.6092324 0.6152727 0.7471452 0.8140667 0.9340786 0.9506704 0.9774326 0.9870689 1.0955497 1.0987051 1.1084089 1.2497462 1.2695756 1.4333038 1.4359101 1.4491143 1.4850036 1.5199233 1.5505276 1.5686050 1.5877492 1.6289556 1.6802268 1.7400236 1.7506608 1.7806806 1.8378876 1.8570697 1.8891382 1.8924609 1.9311529 1.9650910 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.10341 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252525 -3.2446557 -3.2446482 -3.2397235 -3.2397047 -3.2142433 -3.2142208 -1.9877458 -1.9874241 -1.9839648 -1.9835328 -1.9834122 -1.9833792 -1.9816009 -1.9813331 -1.9779770 -1.9778518 -1.9777256 -1.9774592 -1.9771934 -1.9770387 -1.9768905 -1.9766039 -1.9748853 -1.9743816 -1.9732644 -1.9728303 -0.4279421 -0.2498782 -0.1717376 -0.1448451 0.1860399 0.2234498 0.2860955 0.4039653 0.4065038 0.4338599 0.5079826 0.5351158 0.5443263 0.5454297 0.5825829 0.6082522 0.6092243 0.6152645 0.7472023 0.8141931 0.9340604 0.9502427 0.9774957 0.9870395 1.0955085 1.0988205 1.1081788 1.2497794 1.2692084 1.4332223 1.4359282 1.4485546 1.4846316 1.5202473 1.5501336 1.5679345 1.5879843 1.6297191 1.6801589 1.7407014 1.7500597 1.7813126 1.8379061 1.8574852 1.8895225 1.8932154 1.9317859 1.9655224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.10442 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252525 -3.2446557 -3.2446482 -3.2397234 -3.2397047 -3.2142433 -3.2142208 -1.9877456 -1.9874243 -1.9839646 -1.9835329 -1.9834122 -1.9833793 -1.9816006 -1.9813331 -1.9779768 -1.9778517 -1.9777257 -1.9774595 -1.9771935 -1.9770381 -1.9768915 -1.9766035 -1.9748850 -1.9743819 -1.9732640 -1.9728306 -0.4278696 -0.2499618 -0.1717202 -0.1449691 0.1863966 0.2232335 0.2855840 0.4042137 0.4069492 0.4339929 0.5079971 0.5351290 0.5443176 0.5454200 0.5825873 0.6082153 0.6092161 0.6152562 0.7472602 0.8143207 0.9340419 0.9498125 0.9775594 0.9870093 1.0954668 1.0989371 1.1079467 1.2498128 1.2688367 1.4331384 1.4359438 1.4479972 1.4842480 1.5205690 1.5497554 1.5672676 1.5882204 1.6304782 1.6800919 1.7413762 1.7494595 1.7819320 1.8379131 1.8579134 1.8899098 1.8939703 1.9324197 1.9659470 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.10542 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252525 -3.2446557 -3.2446482 -3.2397234 -3.2397047 -3.2142433 -3.2142208 -1.9877454 -1.9874245 -1.9839644 -1.9835331 -1.9834123 -1.9833794 -1.9816004 -1.9813332 -1.9779767 -1.9778515 -1.9777258 -1.9774598 -1.9771936 -1.9770374 -1.9768925 -1.9766031 -1.9748847 -1.9743823 -1.9732636 -1.9728309 -0.4277963 -0.2500463 -0.1717026 -0.1450936 0.1867561 0.2230161 0.2850727 0.4044634 0.4073914 0.4341292 0.5080118 0.5351424 0.5443087 0.5454102 0.5825915 0.6081781 0.6092080 0.6152479 0.7473187 0.8144495 0.9340232 0.9493798 0.9776236 0.9869786 1.0954247 1.0990547 1.1077129 1.2498466 1.2684609 1.4330519 1.4359573 1.4474427 1.4838530 1.5208918 1.5493933 1.5666060 1.5884576 1.6312344 1.6800260 1.7420489 1.7488602 1.7825388 1.8379271 1.8583542 1.8903000 1.8947257 1.9330544 1.9663760 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.10643 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252525 -3.2446557 -3.2446482 -3.2397234 -3.2397048 -3.2142433 -3.2142208 -1.9877451 -1.9874246 -1.9839641 -1.9835333 -1.9834123 -1.9833795 -1.9816002 -1.9813333 -1.9779765 -1.9778514 -1.9777259 -1.9774600 -1.9771938 -1.9770368 -1.9768935 -1.9766027 -1.9748844 -1.9743827 -1.9732631 -1.9728312 -0.4277224 -0.2501319 -0.1716849 -0.1452187 0.1871184 0.2227976 0.2845616 0.4047144 0.4078303 0.4342689 0.5080267 0.5351560 0.5442998 0.5454003 0.5825957 0.6081406 0.6091998 0.6152395 0.7473780 0.8145795 0.9340042 0.9489447 0.9776884 0.9869473 1.0953822 1.0991736 1.1074772 1.2498807 1.2680809 1.4329627 1.4359683 1.4468914 1.4834465 1.5212156 1.5490472 1.5659496 1.5886957 1.6319876 1.6799611 1.7427196 1.7482619 1.7831327 1.8379481 1.8588079 1.8906931 1.8954816 1.9336898 1.9668094 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.10743 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252526 -3.2446557 -3.2446482 -3.2397234 -3.2397048 -3.2142433 -3.2142208 -1.9877449 -1.9874248 -1.9839639 -1.9835334 -1.9834124 -1.9833796 -1.9815999 -1.9813334 -1.9779764 -1.9778512 -1.9777260 -1.9774603 -1.9771939 -1.9770361 -1.9768945 -1.9766023 -1.9748841 -1.9743831 -1.9732627 -1.9728315 -0.4276477 -0.2502185 -0.1716671 -0.1453442 0.1874836 0.2225780 0.2840508 0.4049666 0.4082658 0.4344122 0.5080418 0.5351699 0.5442908 0.5453903 0.5825999 0.6081028 0.6091915 0.6152311 0.7474380 0.8147106 0.9339849 0.9485071 0.9777537 0.9869155 1.0953393 1.0992935 1.1072397 1.2499152 1.2676969 1.4328706 1.4359760 1.4463440 1.4830289 1.5215404 1.5487173 1.5652986 1.5889349 1.6327379 1.6798974 1.7433883 1.7476645 1.7837135 1.8379761 1.8592745 1.8910891 1.8962380 1.9343260 1.9672470 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.10843 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252526 -3.2446557 -3.2446482 -3.2397234 -3.2397048 -3.2142432 -3.2142208 -1.9877447 -1.9874250 -1.9839636 -1.9835336 -1.9834124 -1.9833797 -1.9815997 -1.9813335 -1.9779762 -1.9778511 -1.9777261 -1.9774606 -1.9771941 -1.9770355 -1.9768955 -1.9766019 -1.9748839 -1.9743835 -1.9732623 -1.9728318 -0.4275724 -0.2503060 -0.1716491 -0.1454702 0.1878516 0.2223573 0.2835402 0.4052201 0.4086978 0.4345590 0.5080572 0.5351839 0.5442818 0.5453803 0.5826040 0.6080648 0.6091832 0.6152225 0.7474988 0.8148429 0.9339654 0.9480672 0.9778195 0.9868832 1.0952960 1.0994147 1.1070003 1.2499500 1.2673089 1.4327757 1.4359799 1.4458010 1.4826003 1.5218661 1.5484033 1.5646533 1.5891750 1.6334849 1.6798348 1.7440551 1.7470681 1.7842812 1.8380111 1.8597541 1.8914880 1.8969949 1.9349629 1.9676890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.10944 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252526 -3.2446556 -3.2446482 -3.2397234 -3.2397048 -3.2142432 -3.2142209 -1.9877444 -1.9874251 -1.9839634 -1.9835337 -1.9834125 -1.9833798 -1.9815995 -1.9813336 -1.9779761 -1.9778509 -1.9777262 -1.9774608 -1.9771942 -1.9770348 -1.9768965 -1.9766015 -1.9748836 -1.9743838 -1.9732619 -1.9728321 -0.4274963 -0.2503946 -0.1716310 -0.1455966 0.1882224 0.2221356 0.2830299 0.4054748 0.4091261 0.4347096 0.5080727 0.5351982 0.5442727 0.5453702 0.5826081 0.6080264 0.6091749 0.6152139 0.7475602 0.8149763 0.9339456 0.9476249 0.9778859 0.9868504 1.0952523 1.0995369 1.1067592 1.2499851 1.2669167 1.4326776 1.4359791 1.4452632 1.4821609 1.5221925 1.5481054 1.5640135 1.5894160 1.6342287 1.6797734 1.7447201 1.7464727 1.7848356 1.8380532 1.8602469 1.8918898 1.8977522 1.9356007 1.9681353 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.11044 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252526 -3.2446556 -3.2446482 -3.2397234 -3.2397048 -3.2142432 -3.2142209 -1.9877442 -1.9874253 -1.9839631 -1.9835339 -1.9834125 -1.9833800 -1.9815992 -1.9813337 -1.9779759 -1.9778508 -1.9777263 -1.9774611 -1.9771943 -1.9770342 -1.9768976 -1.9766011 -1.9748833 -1.9743842 -1.9732615 -1.9728325 -0.4274196 -0.2504842 -0.1716128 -0.1457235 0.1885959 0.2219129 0.2825198 0.4057307 0.4095506 0.4348639 0.5080884 0.5352127 0.5442635 0.5453600 0.5826121 0.6079877 0.6091665 0.6152052 0.7476224 0.8151110 0.9339256 0.9471803 0.9779528 0.9868170 1.0952082 1.0996604 1.1065164 1.2500206 1.2665206 1.4325764 1.4359725 1.4447315 1.4817108 1.5225197 1.5478234 1.5633797 1.5896578 1.6349692 1.6797132 1.7453832 1.7458782 1.7853766 1.8381023 1.8607528 1.8922944 1.8985100 1.9362393 1.9685859 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.11145 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252526 -3.2446556 -3.2446482 -3.2397234 -3.2397048 -3.2142432 -3.2142209 -1.9877440 -1.9874254 -1.9839629 -1.9835341 -1.9834126 -1.9833801 -1.9815990 -1.9813337 -1.9779757 -1.9778506 -1.9777264 -1.9774614 -1.9771945 -1.9770335 -1.9768986 -1.9766007 -1.9748830 -1.9743846 -1.9732611 -1.9728328 -0.4273422 -0.2505747 -0.1715944 -0.1458508 0.1889723 0.2216892 0.2820101 0.4059877 0.4099713 0.4350221 0.5081043 0.5352275 0.5442542 0.5453497 0.5826160 0.6079487 0.6091581 0.6151965 0.7476853 0.8152467 0.9339053 0.9467334 0.9780202 0.9867830 1.0951637 1.0997849 1.1062717 1.2500564 1.2661205 1.4324717 1.4359591 1.4442071 1.4812505 1.5228474 1.5475574 1.5627518 1.5899005 1.6357062 1.6796544 1.7452848 1.7460447 1.7859042 1.8381584 1.8612720 1.8927019 1.8992683 1.9368786 1.9690407 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.11245 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252526 -3.2446556 -3.2446483 -3.2397234 -3.2397048 -3.2142432 -3.2142209 -1.9877437 -1.9874256 -1.9839627 -1.9835343 -1.9834126 -1.9833802 -1.9815987 -1.9813338 -1.9779756 -1.9778504 -1.9777265 -1.9774617 -1.9771946 -1.9770328 -1.9768996 -1.9766003 -1.9748826 -1.9743850 -1.9732606 -1.9728331 -0.4272641 -0.2506663 -0.1715758 -0.1459785 0.1893513 0.2214644 0.2815006 0.4062459 0.4103879 0.4351844 0.5081204 0.5352424 0.5442449 0.5453393 0.5826198 0.6079094 0.6091496 0.6151877 0.7477490 0.8153837 0.9338847 0.9462844 0.9780881 0.9867486 1.0951188 1.0999106 1.1060253 1.2500925 1.2657164 1.4323636 1.4359374 1.4436913 1.4807801 1.5231757 1.5473072 1.5621299 1.5901439 1.6364396 1.6795969 1.7446922 1.7467045 1.7864181 1.8382215 1.8618044 1.8931122 1.9000270 1.9375188 1.9694998 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.11345 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252526 -3.2446556 -3.2446483 -3.2397234 -3.2397048 -3.2142432 -3.2142209 -1.9877435 -1.9874258 -1.9839624 -1.9835344 -1.9834127 -1.9833803 -1.9815985 -1.9813339 -1.9779754 -1.9778503 -1.9777266 -1.9774619 -1.9771947 -1.9770321 -1.9769006 -1.9765999 -1.9748823 -1.9743854 -1.9732602 -1.9728334 -0.4271853 -0.2507590 -0.1715572 -0.1461066 0.1897331 0.2212388 0.2809915 0.4065051 0.4108004 0.4353507 0.5081368 0.5352577 0.5442355 0.5453289 0.5826236 0.6078698 0.6091411 0.6151788 0.7478134 0.8155218 0.9338638 0.9458331 0.9781566 0.9867135 1.0950734 1.1000375 1.1057771 1.2501290 1.2653083 1.4322517 1.4359056 1.4431857 1.4803000 1.5235044 1.5470726 1.5615144 1.5903880 1.6371694 1.6795409 1.7441007 1.7473627 1.7869185 1.8382916 1.8623501 1.8935253 1.9007862 1.9381598 1.9699630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.11446 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252526 -3.2446556 -3.2446483 -3.2397234 -3.2397049 -3.2142432 -3.2142209 -1.9877433 -1.9874259 -1.9839621 -1.9835346 -1.9834127 -1.9833804 -1.9815982 -1.9813340 -1.9779752 -1.9778501 -1.9777267 -1.9774622 -1.9771949 -1.9770315 -1.9769016 -1.9765995 -1.9748820 -1.9743858 -1.9732598 -1.9728337 -0.4271058 -0.2508526 -0.1715384 -0.1462351 0.1901176 0.2210122 0.2804827 0.4067655 0.4112087 0.4355211 0.5081533 0.5352731 0.5442260 0.5453184 0.5826273 0.6078299 0.6091326 0.6151698 0.7478786 0.8156610 0.9338427 0.9453796 0.9782255 0.9866780 1.0950277 1.1001655 1.1055272 1.2501658 1.2648964 1.4321360 1.4358617 1.4426923 1.4798106 1.5238334 1.5468536 1.5609052 1.5906328 1.6378955 1.6794863 1.7435101 1.7480194 1.7874052 1.8383688 1.8629091 1.8939411 1.9015459 1.9388015 1.9704304 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.11546 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252526 -3.2446556 -3.2446483 -3.2397234 -3.2397049 -3.2142432 -3.2142209 -1.9877430 -1.9874261 -1.9839619 -1.9835348 -1.9834128 -1.9833805 -1.9815980 -1.9813341 -1.9779751 -1.9778500 -1.9777268 -1.9774625 -1.9771950 -1.9770308 -1.9769027 -1.9765991 -1.9748817 -1.9743862 -1.9732593 -1.9728341 -0.4270256 -0.2509473 -0.1715194 -0.1463639 0.1905047 0.2207847 0.2799743 0.4070270 0.4116127 0.4356959 0.5081701 0.5352888 0.5442165 0.5453078 0.5826309 0.6077897 0.6091240 0.6151608 0.7479445 0.8158015 0.9338212 0.9449241 0.9782950 0.9866418 1.0949815 1.1002947 1.1052755 1.2502030 1.2644806 1.4320163 1.4358031 1.4422136 1.4793121 1.5241627 1.5466500 1.5603026 1.5908782 1.6386177 1.6794331 1.7429205 1.7486747 1.7878783 1.8384529 1.8634813 1.8943598 1.9023059 1.9394441 1.9709020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.11647 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252526 -3.2446556 -3.2446483 -3.2397234 -3.2397049 -3.2142432 -3.2142209 -1.9877428 -1.9874263 -1.9839616 -1.9835350 -1.9834128 -1.9833806 -1.9815977 -1.9813342 -1.9779749 -1.9778498 -1.9777269 -1.9774628 -1.9771951 -1.9770301 -1.9769037 -1.9765987 -1.9748814 -1.9743866 -1.9732589 -1.9728344 -0.4269447 -0.2510430 -0.1715003 -0.1464931 0.1908946 0.2205563 0.2794662 0.4072895 0.4120121 0.4358750 0.5081871 0.5353047 0.5442069 0.5452971 0.5826344 0.6077493 0.6091154 0.6151517 0.7480112 0.8159430 0.9337995 0.9444664 0.9783650 0.9866052 1.0949350 1.1004250 1.1050222 1.2502405 1.2640609 1.4318923 1.4357269 1.4417523 1.4788050 1.5244922 1.5464617 1.5597067 1.5911242 1.6393359 1.6793816 1.7423320 1.7493286 1.7883376 1.8385439 1.8640667 1.8947811 1.9030665 1.9400874 1.9713777 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.11747 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252526 -3.2446556 -3.2446483 -3.2397234 -3.2397049 -3.2142432 -3.2142209 -1.9877425 -1.9874264 -1.9839614 -1.9835352 -1.9834129 -1.9833807 -1.9815974 -1.9813342 -1.9779747 -1.9778496 -1.9777270 -1.9774631 -1.9771952 -1.9770294 -1.9769047 -1.9765984 -1.9748810 -1.9743870 -1.9732585 -1.9728347 -0.4268631 -0.2511397 -0.1714811 -0.1466226 0.1912871 0.2203271 0.2789586 0.4075530 0.4124070 0.4360585 0.5082043 0.5353209 0.5441972 0.5452864 0.5826378 0.6077085 0.6091068 0.6151425 0.7480786 0.8160858 0.9337775 0.9440067 0.9784356 0.9865679 1.0948880 1.1005565 1.1047671 1.2502783 1.2636374 1.4317638 1.4356297 1.4413119 1.4782896 1.5248218 1.5462884 1.5591177 1.5913707 1.6400502 1.6793317 1.7417444 1.7499814 1.7887833 1.8386419 1.8646653 1.8952053 1.9038274 1.9407316 1.9718574 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.11847 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252526 -3.2446556 -3.2446483 -3.2397234 -3.2397049 -3.2142432 -3.2142210 -1.9877423 -1.9874266 -1.9839611 -1.9835353 -1.9834129 -1.9833809 -1.9815972 -1.9813343 -1.9779745 -1.9778495 -1.9777271 -1.9774633 -1.9771954 -1.9770287 -1.9769057 -1.9765980 -1.9748807 -1.9743874 -1.9732580 -1.9728350 -0.4267808 -0.2512375 -0.1714618 -0.1467524 0.1916822 0.2200971 0.2784512 0.4078175 0.4127971 0.4362466 0.5082217 0.5353374 0.5441875 0.5452755 0.5826412 0.6076675 0.6090981 0.6151333 0.7481468 0.8162296 0.9337553 0.9435449 0.9785066 0.9865301 1.0948406 1.1006891 1.1045103 1.2503165 1.2632100 1.4316307 1.4355076 1.4408960 1.4777665 1.5251515 1.5461300 1.5585356 1.5916178 1.6407603 1.6792834 1.7411577 1.7506330 1.7892154 1.8387468 1.8652770 1.8956321 1.9045888 1.9413766 1.9723412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.11948 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252526 -3.2446556 -3.2446483 -3.2397233 -3.2397049 -3.2142432 -3.2142210 -1.9877420 -1.9874267 -1.9839608 -1.9835355 -1.9834130 -1.9833810 -1.9815969 -1.9813344 -1.9779744 -1.9778493 -1.9777272 -1.9774636 -1.9771955 -1.9770280 -1.9769068 -1.9765976 -1.9748804 -1.9743878 -1.9732576 -1.9728353 -0.4266978 -0.2513363 -0.1714423 -0.1468825 0.1920799 0.2198662 0.2779443 0.4080830 0.4131825 0.4364394 0.5082394 0.5353541 0.5441777 0.5452646 0.5826444 0.6076261 0.6090894 0.6151239 0.7482158 0.8163747 0.9337327 0.9430812 0.9785781 0.9864918 1.0947928 1.1008229 1.1042519 1.2503550 1.2627790 1.4314928 1.4353566 1.4405086 1.4772361 1.5254811 1.5459863 1.5579607 1.5918653 1.6414661 1.6792368 1.7405721 1.7512835 1.7896339 1.8388586 1.8659016 1.8960616 1.9053506 1.9420225 1.9728290 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12048 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252526 -3.2446556 -3.2446483 -3.2397233 -3.2397049 -3.2142432 -3.2142210 -1.9877417 -1.9874269 -1.9839606 -1.9835357 -1.9834130 -1.9833811 -1.9815966 -1.9813345 -1.9779742 -1.9778491 -1.9777273 -1.9774639 -1.9771956 -1.9770273 -1.9769078 -1.9765972 -1.9748800 -1.9743882 -1.9732571 -1.9728357 -0.4266142 -0.2514362 -0.1714227 -0.1470129 0.1924802 0.2196345 0.2774378 0.4083494 0.4135629 0.4366368 0.5082572 0.5353710 0.5441678 0.5452537 0.5826476 0.6075845 0.6090806 0.6151146 0.7482855 0.8165208 0.9337098 0.9426155 0.9786501 0.9864529 1.0947446 1.1009579 1.1039918 1.2503938 1.2623441 1.4313497 1.4351730 1.4401533 1.4766988 1.5258105 1.5458570 1.5573932 1.5921132 1.6421677 1.6791921 1.7399875 1.7519330 1.7900388 1.8389773 1.8665392 1.8964938 1.9061128 1.9426691 1.9733207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12149 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252526 -3.2446556 -3.2446483 -3.2397233 -3.2397049 -3.2142432 -3.2142210 -1.9877415 -1.9874271 -1.9839603 -1.9835359 -1.9834131 -1.9833812 -1.9815963 -1.9813346 -1.9779740 -1.9778489 -1.9777275 -1.9774642 -1.9771957 -1.9770266 -1.9769088 -1.9765968 -1.9748797 -1.9743886 -1.9732567 -1.9728360 -0.4265298 -0.2515372 -0.1714029 -0.1471436 0.1928830 0.2194021 0.2769317 0.4086168 0.4139383 0.4368390 0.5082753 0.5353882 0.5441579 0.5452426 0.5826506 0.6075426 0.6090719 0.6151051 0.7483560 0.8166682 0.9336867 0.9421479 0.9787227 0.9864134 1.0946960 1.1010940 1.1037300 1.2504330 1.2619056 1.4312014 1.4349536 1.4398330 1.4761551 1.5261398 1.5457420 1.5568331 1.5923614 1.6428648 1.6791491 1.7394039 1.7525817 1.7904303 1.8391028 1.8671896 1.8969287 1.9068754 1.9433166 1.9738164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12249 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252526 -3.2446556 -3.2446483 -3.2397233 -3.2397049 -3.2142431 -3.2142210 -1.9877412 -1.9874272 -1.9839601 -1.9835361 -1.9834131 -1.9833813 -1.9815961 -1.9813347 -1.9779738 -1.9778488 -1.9777276 -1.9774645 -1.9771958 -1.9770259 -1.9769099 -1.9765964 -1.9748793 -1.9743890 -1.9732562 -1.9728363 -0.4264448 -0.2516392 -0.1713831 -0.1472745 0.1932884 0.2191690 0.2764261 0.4088851 0.4143087 0.4370461 0.5082936 0.5354057 0.5441479 0.5452315 0.5826536 0.6075004 0.6090631 0.6150956 0.7484274 0.8168166 0.9336632 0.9416785 0.9787957 0.9863733 1.0946470 1.1012312 1.1034666 1.2504725 1.2614634 1.4310474 1.4346966 1.4395495 1.4756056 1.5264687 1.5456410 1.5562808 1.5926099 1.6435575 1.6791080 1.7388213 1.7532297 1.7908084 1.8392350 1.8678527 1.8973663 1.9076384 1.9439650 1.9743159 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12349 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252526 -3.2446556 -3.2446483 -3.2397233 -3.2397050 -3.2142431 -3.2142210 -1.9877410 -1.9874274 -1.9839598 -1.9835363 -1.9834132 -1.9833814 -1.9815958 -1.9813347 -1.9779736 -1.9778486 -1.9777277 -1.9774648 -1.9771960 -1.9770252 -1.9769109 -1.9765960 -1.9748790 -1.9743894 -1.9732558 -1.9728367 -0.4263590 -0.2517422 -0.1713630 -0.1474056 0.1936963 0.2189351 0.2759209 0.4091542 0.4146738 0.4372581 0.5083122 0.5354235 0.5441379 0.5452203 0.5826564 0.6074579 0.6090542 0.6150860 0.7484995 0.8169662 0.9336395 0.9412072 0.9788692 0.9863327 1.0945976 1.1013696 1.1032015 1.2505124 1.2610176 1.4308876 1.4344018 1.4393029 1.4750507 1.5267973 1.5455537 1.5557362 1.5928587 1.6442456 1.6790689 1.7382398 1.7538770 1.7911733 1.8393741 1.8685284 1.8978064 1.9084019 1.9446142 1.9748193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12450 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252527 -3.2446556 -3.2446483 -3.2397233 -3.2397050 -3.2142431 -3.2142210 -1.9877407 -1.9874276 -1.9839595 -1.9835365 -1.9834132 -1.9833816 -1.9815955 -1.9813348 -1.9779735 -1.9778484 -1.9777278 -1.9774650 -1.9771961 -1.9770245 -1.9769119 -1.9765957 -1.9748786 -1.9743898 -1.9732553 -1.9728370 -0.4262726 -0.2518463 -0.1713429 -0.1475369 0.1941067 0.2187006 0.2754161 0.4094243 0.4150337 0.4374751 0.5083310 0.5354415 0.5441277 0.5452090 0.5826591 0.6074152 0.6090454 0.6150763 0.7485724 0.8171170 0.9336154 0.9407341 0.9789432 0.9862914 1.0945477 1.1015092 1.1029348 1.2505526 1.2605682 1.4307217 1.4340707 1.4390915 1.4744911 1.5271254 1.5454799 1.5551997 1.5931077 1.6449290 1.6790318 1.7376592 1.7545238 1.7915250 1.8395198 1.8692164 1.8982492 1.9091657 1.9452642 1.9753266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12550 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252527 -3.2446556 -3.2446484 -3.2397233 -3.2397050 -3.2142431 -3.2142210 -1.9877404 -1.9874277 -1.9839592 -1.9835367 -1.9834133 -1.9833817 -1.9815952 -1.9813349 -1.9779733 -1.9778482 -1.9777279 -1.9774653 -1.9771962 -1.9770238 -1.9769130 -1.9765953 -1.9748783 -1.9743902 -1.9732549 -1.9728373 -0.4261855 -0.2519515 -0.1713226 -0.1476685 0.1945196 0.2184655 0.2749118 0.4096951 0.4153881 0.4376972 0.5083500 0.5354598 0.5441176 0.5451977 0.5826617 0.6073721 0.6090365 0.6150666 0.7486461 0.8172689 0.9335911 0.9402592 0.9790177 0.9862496 1.0944975 1.1016499 1.1026665 1.2505931 1.2601152 1.4305494 1.4337063 1.4389122 1.4739272 1.5274529 1.5454194 1.5546714 1.5933569 1.6456076 1.6789967 1.7370797 1.7551701 1.7918637 1.8396722 1.8699166 1.8986946 1.9099299 1.9459151 1.9758375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12651 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252527 -3.2446556 -3.2446484 -3.2397233 -3.2397050 -3.2142431 -3.2142211 -1.9877402 -1.9874279 -1.9839590 -1.9835369 -1.9834133 -1.9833818 -1.9815949 -1.9813350 -1.9779731 -1.9778481 -1.9777280 -1.9774656 -1.9771963 -1.9770230 -1.9769140 -1.9765949 -1.9748779 -1.9743906 -1.9732544 -1.9728377 -0.4260977 -0.2520578 -0.1713022 -0.1478002 0.1949349 0.2182297 0.2744080 0.4099668 0.4157372 0.4379243 0.5083692 0.5354784 0.5441073 0.5451862 0.5826642 0.6073288 0.6090276 0.6150568 0.7487206 0.8174219 0.9335664 0.9397826 0.9790927 0.9862073 1.0944468 1.1017917 1.1023966 1.2506340 1.2596586 1.4303704 1.4333122 1.4387611 1.4733597 1.5277798 1.5453719 1.5541514 1.5936061 1.6462814 1.6789637 1.7365011 1.7558161 1.7921894 1.8398312 1.8706288 1.8991426 1.9106945 1.9465669 1.9763522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12751 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252527 -3.2446555 -3.2446484 -3.2397233 -3.2397050 -3.2142431 -3.2142211 -1.9877399 -1.9874280 -1.9839587 -1.9835371 -1.9834134 -1.9833819 -1.9815946 -1.9813350 -1.9779729 -1.9778479 -1.9777281 -1.9774659 -1.9771964 -1.9770223 -1.9769151 -1.9765945 -1.9748775 -1.9743910 -1.9732539 -1.9728380 -0.4260092 -0.2521652 -0.1712817 -0.1479321 0.1953525 0.2179934 0.2739046 0.4102393 0.4160807 0.4381566 0.5083887 0.5354973 0.5440970 0.5451747 0.5826666 0.6072852 0.6090186 0.6150469 0.7487959 0.8175760 0.9335414 0.9393043 0.9791681 0.9861643 1.0943958 1.1019348 1.1021250 1.2506752 1.2591986 1.4301844 1.4328928 1.4386339 1.4727891 1.5281060 1.5453371 1.5536401 1.5938554 1.6469503 1.6789328 1.7359236 1.7564619 1.7925025 1.8399968 1.8713530 1.8995932 1.9114595 1.9472195 1.9768705 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12851 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252527 -3.2446555 -3.2446484 -3.2397233 -3.2397050 -3.2142431 -3.2142211 -1.9877396 -1.9874282 -1.9839584 -1.9835373 -1.9834134 -1.9833820 -1.9815943 -1.9813351 -1.9779727 -1.9778477 -1.9777282 -1.9774662 -1.9771965 -1.9770216 -1.9769161 -1.9765941 -1.9748771 -1.9743915 -1.9732535 -1.9728384 -0.4259200 -0.2522736 -0.1712611 -0.1480641 0.1957726 0.2177565 0.2734018 0.4105125 0.4164187 0.4383941 0.5084084 0.5355165 0.5440866 0.5451631 0.5826688 0.6072414 0.6090097 0.6150370 0.7488721 0.8177313 0.9335162 0.9388243 0.9792441 0.9861207 1.0943443 1.1018520 1.1020789 1.2507168 1.2587351 1.4299911 1.4324520 1.4385265 1.4722161 1.5284313 1.5453148 1.5531375 1.5941047 1.6476141 1.6789042 1.7353472 1.7571076 1.7928030 1.8401690 1.8720888 1.9000463 1.9122248 1.9478730 1.9773925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12952 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252527 -3.2446555 -3.2446484 -3.2397233 -3.2397050 -3.2142431 -3.2142211 -1.9877393 -1.9874284 -1.9839581 -1.9835375 -1.9834135 -1.9833821 -1.9815940 -1.9813352 -1.9779725 -1.9778475 -1.9777283 -1.9774665 -1.9771967 -1.9770209 -1.9769172 -1.9765938 -1.9748768 -1.9743919 -1.9732530 -1.9728387 -0.4258301 -0.2523831 -0.1712403 -0.1481963 0.1961950 0.2175192 0.2728994 0.4107865 0.4167511 0.4386368 0.5084284 0.5355360 0.5440762 0.5451515 0.5826709 0.6071972 0.6090007 0.6150270 0.7489490 0.8178877 0.9334906 0.9383427 0.9793205 0.9860765 1.0942924 1.1015773 1.1022243 1.2507587 1.2582682 1.4297902 1.4319934 1.4384350 1.4716412 1.5287557 1.5453047 1.5526438 1.5943540 1.6482729 1.6788779 1.7347717 1.7577534 1.7930911 1.8403475 1.8728360 1.9005020 1.9129905 1.9485274 1.9779180 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.13052 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252527 -3.2446555 -3.2446487 -3.2397234 -3.2397050 -3.2142431 -3.2142211 -1.9877396 -1.9874285 -1.9839578 -1.9835649 -1.9834147 -1.9833823 -1.9815937 -1.9813441 -1.9779776 -1.9778473 -1.9777284 -1.9774780 -1.9772033 -1.9770202 -1.9769182 -1.9765934 -1.9748764 -1.9743931 -1.9732542 -1.9728390 -0.4257395 -0.2524937 -0.1712194 -0.1483287 0.1966196 0.2172813 0.2723976 0.4110610 0.4170778 0.4388847 0.5084485 0.5355558 0.5440657 0.5451370 0.5826729 0.6071521 0.6089889 0.6150169 0.7490268 0.8180450 0.9334647 0.9378595 0.9793974 0.9860318 1.0942400 1.1013011 1.1023708 1.2508009 1.2577979 1.4295807 1.4315204 1.4383560 1.4710630 1.5290791 1.5453049 1.5521594 1.5946031 1.6489266 1.6788539 1.7341973 1.7583993 1.7933669 1.8405325 1.8735941 1.9009602 1.9137563 1.9491827 1.9784471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.13153 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252527 -3.2446555 -3.2446487 -3.2397234 -3.2397051 -3.2142431 -3.2142211 -1.9877393 -1.9874287 -1.9839576 -1.9835652 -1.9834148 -1.9833824 -1.9815934 -1.9813442 -1.9779775 -1.9778471 -1.9777285 -1.9774783 -1.9772034 -1.9770195 -1.9769193 -1.9765930 -1.9748760 -1.9743935 -1.9732537 -1.9728394 -0.4256483 -0.2526054 -0.1711984 -0.1484611 0.1970465 0.2170431 0.2718963 0.4113364 0.4173989 0.4391379 0.5084690 0.5355758 0.5440552 0.5451252 0.5826747 0.6071074 0.6089799 0.6150068 0.7491054 0.8182037 0.9334385 0.9373748 0.9794747 0.9859864 1.0941873 1.1010233 1.1025184 1.2508435 1.2573243 1.4293636 1.4310354 1.4382868 1.4704863 1.5294013 1.5453185 1.5516843 1.5948521 1.6495749 1.6788323 1.7336239 1.7590454 1.7936307 1.8407239 1.8743636 1.9014209 1.9145228 1.9498389 1.9789795 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.13253 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252527 -3.2446555 -3.2446487 -3.2397234 -3.2397051 -3.2142431 -3.2142212 -1.9877390 -1.9874289 -1.9839573 -1.9835655 -1.9834149 -1.9833825 -1.9815931 -1.9813442 -1.9779773 -1.9778469 -1.9777286 -1.9774787 -1.9772036 -1.9770188 -1.9769203 -1.9765927 -1.9748756 -1.9743939 -1.9732532 -1.9728397 -0.4255563 -0.2527182 -0.1711772 -0.1485936 0.1974756 0.2168045 0.2713955 0.4116125 0.4177142 0.4393964 0.5084897 0.5355962 0.5440446 0.5451133 0.5826763 0.6070625 0.6089708 0.6149966 0.7491849 0.8183635 0.9334119 0.9368885 0.9795525 0.9859404 1.0941342 1.1007440 1.1026672 1.2508865 1.2568474 1.4291377 1.4305408 1.4382251 1.4699096 1.5297223 1.5453435 1.5512187 1.5951009 1.6502180 1.6788131 1.7330516 1.7596920 1.7938827 1.8409215 1.8751439 1.9018841 1.9152896 1.9504960 1.9795154 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.13353 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252527 -3.2446555 -3.2446487 -3.2397234 -3.2397051 -3.2142430 -3.2142212 -1.9877387 -1.9874290 -1.9839570 -1.9835658 -1.9834149 -1.9833826 -1.9815928 -1.9813443 -1.9779771 -1.9778467 -1.9777287 -1.9774790 -1.9772037 -1.9770180 -1.9769214 -1.9765923 -1.9748752 -1.9743944 -1.9732528 -1.9728401 -0.4254637 -0.2528321 -0.1711559 -0.1487262 0.1979069 0.2165656 0.2708952 0.4118893 0.4180238 0.4396600 0.5085107 0.5356169 0.5440339 0.5451014 0.5826779 0.6070172 0.6089618 0.6149863 0.7492652 0.8185244 0.9333850 0.9364008 0.9796308 0.9858938 1.0940807 1.1004632 1.1028172 1.2509297 1.2563672 1.4289029 1.4300383 1.4381687 1.4693336 1.5300420 1.5453797 1.5507630 1.5953494 1.6508557 1.6787964 1.7324803 1.7603391 1.7941230 1.8411254 1.8759348 1.9023498 1.9160567 1.9511539 1.9800547 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.13454 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252528 -3.2446555 -3.2446487 -3.2397234 -3.2397051 -3.2142430 -3.2142212 -1.9877384 -1.9874292 -1.9839567 -1.9835661 -1.9834150 -1.9833827 -1.9815925 -1.9813443 -1.9779769 -1.9778466 -1.9777288 -1.9774793 -1.9772038 -1.9770173 -1.9769224 -1.9765919 -1.9748748 -1.9743948 -1.9732523 -1.9728404 -0.4253703 -0.2529471 -0.1711346 -0.1488588 0.1983403 0.2163265 0.2703955 0.4121667 0.4183277 0.4399289 0.5085319 0.5356380 0.5440232 0.5450894 0.5826792 0.6069718 0.6089527 0.6149760 0.7493463 0.8186865 0.9333578 0.9359116 0.9797095 0.9858466 1.0940268 1.1001809 1.1029683 1.2509734 1.2558837 1.4286586 1.4295295 1.4381161 1.4687588 1.5303601 1.5454268 1.5503174 1.5955976 1.6514879 1.6787824 1.7319101 1.7609868 1.7943519 1.8413354 1.8767359 1.9028179 1.9168242 1.9518128 1.9805972 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.13554 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252528 -3.2446555 -3.2446487 -3.2397234 -3.2397051 -3.2142430 -3.2142212 -1.9877381 -1.9874293 -1.9839564 -1.9835664 -1.9834151 -1.9833828 -1.9815922 -1.9813444 -1.9779767 -1.9778464 -1.9777289 -1.9774796 -1.9772039 -1.9770165 -1.9769235 -1.9765916 -1.9748744 -1.9743952 -1.9732518 -1.9728408 -0.4252763 -0.2530633 -0.1711130 -0.1489915 0.1987757 0.2160872 0.2698963 0.4124447 0.4186258 0.4402031 0.5085534 0.5356593 0.5440124 0.5450773 0.5826804 0.6069260 0.6089436 0.6149656 0.7494283 0.8188497 0.9333303 0.9354210 0.9797887 0.9857988 1.0939724 1.0998970 1.1031206 1.2510173 1.2553971 1.4284047 1.4290155 1.4380659 1.4681860 1.5306767 1.5454846 1.5498819 1.5958454 1.6521147 1.6787709 1.7313409 1.7616352 1.7945695 1.8415515 1.8775471 1.9032885 1.9175920 1.9524726 1.9811430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.13655 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252528 -3.2446555 -3.2446487 -3.2397234 -3.2397051 -3.2142430 -3.2142212 -1.9877379 -1.9874295 -1.9839561 -1.9835667 -1.9834151 -1.9833830 -1.9815919 -1.9813445 -1.9779766 -1.9778462 -1.9777290 -1.9774799 -1.9772040 -1.9770158 -1.9769245 -1.9765912 -1.9748740 -1.9743956 -1.9732513 -1.9728411 -0.4251816 -0.2531805 -0.1710914 -0.1491242 0.1992130 0.2158478 0.2693977 0.4127232 0.4189182 0.4404823 0.5085751 0.5356810 0.5440015 0.5450651 0.5826815 0.6068800 0.6089344 0.6149551 0.7495112 0.8190139 0.9333025 0.9349290 0.9798684 0.9857503 1.0939177 1.0996117 1.1032741 1.2510616 1.2549073 1.4281406 1.4284974 1.4380171 1.4676159 1.5309915 1.5455527 1.5494570 1.5960928 1.6527358 1.6787621 1.7307727 1.7622846 1.7947761 1.8417736 1.8783682 1.9037616 1.9183601 1.9531332 1.9816919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.13755 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252528 -3.2446555 -3.2446487 -3.2397234 -3.2397051 -3.2142430 -3.2142212 -1.9877376 -1.9874297 -1.9839558 -1.9835671 -1.9834152 -1.9833831 -1.9815916 -1.9813445 -1.9779764 -1.9778460 -1.9777291 -1.9774803 -1.9772041 -1.9770150 -1.9769256 -1.9765908 -1.9748736 -1.9743960 -1.9732508 -1.9728415 -0.4250862 -0.2532988 -0.1710697 -0.1492569 0.1996523 0.2156083 0.2688997 0.4130024 0.4192050 0.4407668 0.5085971 0.5357030 0.5439906 0.5450529 0.5826823 0.6068337 0.6089253 0.6149445 0.7495949 0.8191793 0.9332743 0.9344357 0.9799485 0.9857012 1.0938625 1.0993249 1.1034287 1.2511063 1.2544144 1.4278660 1.4279758 1.4379685 1.4670490 1.5313043 1.5456310 1.5490429 1.5963397 1.6533513 1.6787561 1.7302056 1.7629350 1.7949719 1.8420017 1.8791988 1.9042370 1.9191286 1.9537948 1.9822440 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.13855 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252528 -3.2446555 -3.2446487 -3.2397234 -3.2397052 -3.2142430 -3.2142212 -1.9877373 -1.9874298 -1.9839555 -1.9835674 -1.9834153 -1.9833832 -1.9815913 -1.9813446 -1.9779762 -1.9778458 -1.9777292 -1.9774806 -1.9772042 -1.9770142 -1.9769266 -1.9765905 -1.9748732 -1.9743965 -1.9732504 -1.9728418 -0.4249901 -0.2534183 -0.1710478 -0.1493897 0.2000933 0.2153690 0.2684022 0.4132821 0.4194860 0.4410563 0.5086193 0.5357253 0.5439797 0.5450406 0.5826830 0.6067872 0.6089161 0.6149339 0.7496794 0.8193459 0.9332458 0.9339411 0.9800290 0.9856515 1.0938069 1.0990367 1.1035845 1.2511513 1.2539185 1.4274516 1.4275805 1.4379194 1.4664859 1.5316151 1.5457193 1.5486398 1.5965860 1.6539611 1.6787529 1.7296396 1.7635865 1.7951572 1.8422357 1.8800388 1.9047149 1.9198974 1.9544572 1.9827991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.13956 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252528 -3.2446555 -3.2446488 -3.2397233 -3.2397052 -3.2142430 -3.2142213 -1.9877370 -1.9874300 -1.9839552 -1.9835677 -1.9834153 -1.9833833 -1.9815909 -1.9813446 -1.9779760 -1.9778456 -1.9777294 -1.9774809 -1.9772043 -1.9770135 -1.9769277 -1.9765901 -1.9748728 -1.9743969 -1.9732499 -1.9728422 -0.4248934 -0.2535389 -0.1710258 -0.1495224 0.2005359 0.2151298 0.2679054 0.4135623 0.4197614 0.4413508 0.5086418 0.5357480 0.5439686 0.5450282 0.5826836 0.6067404 0.6089070 0.6149233 0.7497649 0.8195135 0.9332169 0.9334452 0.9801100 0.9856011 1.0937510 1.0987470 1.1037414 1.2511966 1.2534195 1.4269251 1.4272838 1.4378691 1.4659274 1.5319237 1.5458172 1.5482480 1.5968318 1.6545652 1.6787526 1.7290746 1.7642392 1.7953320 1.8424754 1.8808878 1.9051951 1.9206665 1.9551206 1.9833572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.14056 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252528 -3.2446555 -3.2446488 -3.2397233 -3.2397052 -3.2142430 -3.2142213 -1.9877367 -1.9874302 -1.9839549 -1.9835680 -1.9834154 -1.9833834 -1.9815906 -1.9813447 -1.9779758 -1.9778454 -1.9777295 -1.9774812 -1.9772044 -1.9770127 -1.9769288 -1.9765898 -1.9748724 -1.9743973 -1.9732494 -1.9728425 -0.4247959 -0.2536606 -0.1710037 -0.1496551 0.2009801 0.2148910 0.2674091 0.4138431 0.4200313 0.4416503 0.5086646 0.5357710 0.5439576 0.5450158 0.5826839 0.6066933 0.6088978 0.6149125 0.7498512 0.8196822 0.9329481 0.9331877 0.9801914 0.9855501 1.0936946 1.0984558 1.1038995 1.2512423 1.2529175 1.4263970 1.4269754 1.4378170 1.4653741 1.5322299 1.5459246 1.5478678 1.5970769 1.6551634 1.6787552 1.7285107 1.7648934 1.7954967 1.8427209 1.8817456 1.9056778 1.9214359 1.9557848 1.9839182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.14157 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252528 -3.2446555 -3.2446488 -3.2397233 -3.2397052 -3.2142430 -3.2142213 -1.9877364 -1.9874303 -1.9839546 -1.9835684 -1.9834155 -1.9833836 -1.9815903 -1.9813448 -1.9779756 -1.9778452 -1.9777296 -1.9774816 -1.9772045 -1.9770119 -1.9769298 -1.9765894 -1.9748719 -1.9743977 -1.9732489 -1.9728429 -0.4246977 -0.2537835 -0.1709815 -0.1497877 0.2014257 0.2146527 0.2669134 0.4141243 0.4202956 0.4419547 0.5086877 0.5357944 0.5439464 0.5450033 0.5826841 0.6066460 0.6088886 0.6149017 0.7499384 0.8198521 0.9324498 0.9331582 0.9802732 0.9854985 1.0936378 1.0981632 1.1040588 1.2512883 1.2524126 1.4258675 1.4266551 1.4377625 1.4648265 1.5325334 1.5460411 1.5474995 1.5973212 1.6557558 1.6787608 1.7279478 1.7655491 1.7956515 1.8429721 1.8826120 1.9061628 1.9222057 1.9564500 1.9844820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.14257 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252528 -3.2446554 -3.2446488 -3.2397233 -3.2397052 -3.2142429 -3.2142213 -1.9877361 -1.9874305 -1.9839543 -1.9835687 -1.9834155 -1.9833837 -1.9815900 -1.9813448 -1.9779754 -1.9778450 -1.9777297 -1.9774819 -1.9772046 -1.9770112 -1.9769309 -1.9765891 -1.9748715 -1.9743981 -1.9732484 -1.9728433 -0.4245989 -0.2539074 -0.1709592 -0.1499203 0.2018724 0.2144151 0.2664184 0.4144060 0.4205544 0.4422638 0.5087110 0.5358181 0.5439353 0.5449908 0.5826840 0.6065984 0.6088793 0.6148909 0.7500265 0.8200230 0.9319504 0.9331283 0.9803555 0.9854462 1.0935805 1.0978693 1.1042192 1.2513347 1.2519048 1.4253370 1.4263223 1.4377051 1.4642853 1.5328341 1.5461667 1.5471435 1.5975649 1.6563422 1.6787694 1.7273860 1.7662063 1.7957965 1.8432288 1.8834866 1.9066501 1.9229757 1.9571160 1.9850487 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.14357 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252528 -3.2446554 -3.2446488 -3.2397233 -3.2397052 -3.2142429 -3.2142213 -1.9877358 -1.9874306 -1.9839540 -1.9835690 -1.9834156 -1.9833838 -1.9815896 -1.9813449 -1.9779752 -1.9778448 -1.9777298 -1.9774822 -1.9772047 -1.9770104 -1.9769319 -1.9765887 -1.9748711 -1.9743986 -1.9732479 -1.9728436 -0.4244994 -0.2540326 -0.1709367 -0.1500528 0.2023201 0.2141783 0.2659239 0.4146881 0.4208078 0.4425777 0.5087346 0.5358422 0.5439240 0.5449781 0.5826838 0.6065506 0.6088701 0.6148799 0.7501155 0.8201951 0.9314498 0.9330981 0.9804382 0.9853932 1.0935229 1.0975739 1.1043808 1.2513814 1.2513942 1.4248058 1.4259769 1.4376445 1.4637510 1.5331316 1.5463010 1.5468000 1.5978076 1.6569227 1.6787812 1.7268253 1.7668654 1.7959321 1.8434911 1.8843694 1.9071398 1.9237460 1.9577828 1.9856180 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.14458 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252528 -3.2446554 -3.2446488 -3.2397233 -3.2397052 -3.2142429 -3.2142213 -1.9877355 -1.9874308 -1.9839537 -1.9835694 -1.9834157 -1.9833839 -1.9815893 -1.9813449 -1.9779750 -1.9778446 -1.9777299 -1.9774825 -1.9772048 -1.9770096 -1.9769330 -1.9765884 -1.9748706 -1.9743990 -1.9732474 -1.9728440 -0.4243992 -0.2541588 -0.1709142 -0.1501852 0.2027685 0.2139429 0.2654301 0.4149706 0.4210560 0.4428961 0.5087585 0.5358667 0.5439127 0.5449654 0.5826833 0.6065025 0.6088609 0.6148689 0.7502054 0.8203682 0.9309481 0.9330675 0.9805213 0.9853396 1.0934649 1.0972771 1.1045436 1.2508807 1.2514285 1.4242740 1.4256184 1.4375802 1.4632243 1.5334258 1.5464439 1.5464694 1.5980495 1.6574972 1.6787961 1.7262657 1.7675263 1.7960583 1.8437587 1.8852599 1.9076318 1.9245166 1.9584506 1.9861900 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.14558 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252528 -3.2446554 -3.2446488 -3.2397233 -3.2397052 -3.2142429 -3.2142213 -1.9877352 -1.9874310 -1.9839534 -1.9835697 -1.9834157 -1.9833840 -1.9815889 -1.9813450 -1.9779748 -1.9778443 -1.9777300 -1.9774829 -1.9772049 -1.9770088 -1.9769341 -1.9765880 -1.9748702 -1.9743994 -1.9732469 -1.9728443 -0.4242983 -0.2542862 -0.1708915 -0.1503176 0.2032171 0.2137089 0.2649369 0.4152535 0.4212988 0.4432191 0.5087827 0.5358916 0.5439014 0.5449527 0.5826827 0.6064542 0.6088516 0.6148579 0.7502962 0.8205425 0.9304454 0.9330365 0.9806048 0.9852853 1.0934064 1.0969789 1.1047075 1.2503645 1.2514759 1.4237419 1.4252465 1.4375118 1.4627057 1.5337163 1.5461522 1.5465952 1.5982905 1.6580657 1.6788143 1.7257071 1.7681892 1.7961756 1.8440317 1.8861579 1.9081261 1.9252875 1.9591191 1.9867646 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.14659 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252528 -3.2446554 -3.2446488 -3.2397233 -3.2397053 -3.2142429 -3.2142213 -1.9877348 -1.9874311 -1.9839531 -1.9835700 -1.9834158 -1.9833842 -1.9815886 -1.9813450 -1.9779746 -1.9778441 -1.9777301 -1.9774832 -1.9772050 -1.9770080 -1.9769351 -1.9765877 -1.9748698 -1.9743999 -1.9732464 -1.9728447 -0.4241967 -0.2544148 -0.1708687 -0.1504498 0.2036656 0.2134770 0.2644444 0.4155368 0.4215366 0.4435465 0.5088071 0.5359168 0.5438900 0.5449398 0.5826819 0.6064056 0.6088424 0.6148467 0.7503879 0.8207179 0.9299417 0.9330052 0.9806888 0.9852303 1.0933476 1.0966794 1.1048726 1.2498455 1.2515237 1.4232097 1.4248610 1.4374391 1.4621957 1.5340028 1.5458488 1.5467546 1.5985305 1.6586281 1.6788358 1.7251496 1.7688543 1.7962839 1.8443100 1.8870632 1.9086227 1.9260587 1.9597885 1.9873417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.14759 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252528 -3.2446554 -3.2446488 -3.2397233 -3.2397053 -3.2142429 -3.2142214 -1.9877345 -1.9874313 -1.9839527 -1.9835704 -1.9834159 -1.9833843 -1.9815883 -1.9813451 -1.9779744 -1.9778439 -1.9777302 -1.9774835 -1.9772050 -1.9770072 -1.9769362 -1.9765873 -1.9748693 -1.9744003 -1.9732459 -1.9728451 -0.4240944 -0.2545445 -0.1708458 -0.1505819 0.2041134 0.2132478 0.2639525 0.4158205 0.4217693 0.4438781 0.5088318 0.5359424 0.5438785 0.5449270 0.5826808 0.6063568 0.6088331 0.6148356 0.7504805 0.8208943 0.9294370 0.9329736 0.9807731 0.9851746 1.0932883 1.0963786 1.1050388 1.2493238 1.2515718 1.4226775 1.4244614 1.4373618 1.4616948 1.5342849 1.5455596 1.5469219 1.5987694 1.6591844 1.6788606 1.7245932 1.7695215 1.7963837 1.8445934 1.8879755 1.9091215 1.9268302 1.9604587 1.9879212 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.14859 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252528 -3.2446554 -3.2446488 -3.2397232 -3.2397053 -3.2142429 -3.2142214 -1.9877342 -1.9874314 -1.9839524 -1.9835707 -1.9834159 -1.9833844 -1.9815879 -1.9813451 -1.9779742 -1.9778437 -1.9777303 -1.9774839 -1.9772051 -1.9770064 -1.9769373 -1.9765870 -1.9748689 -1.9744007 -1.9732454 -1.9728454 -0.4239915 -0.2546753 -0.1708228 -0.1507138 0.2045596 0.2130219 0.2634612 0.4161044 0.4219970 0.4442139 0.5088569 0.5359684 0.5438670 0.5449140 0.5826795 0.6063077 0.6088239 0.6148243 0.7505741 0.8210719 0.9289313 0.9329416 0.9808579 0.9851183 1.0932286 1.0960764 1.1052062 1.2487995 1.2516203 1.4221454 1.4240476 1.4372795 1.4612034 1.5345622 1.5452851 1.5470970 1.5990072 1.6597346 1.6788889 1.7240378 1.7701911 1.7964750 1.8448819 1.8888947 1.9096227 1.9276019 1.9611297 1.9885031 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.14960 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252529 -3.2446554 -3.2446488 -3.2397232 -3.2397053 -3.2142429 -3.2142214 -1.9877339 -1.9874316 -1.9839521 -1.9835710 -1.9834160 -1.9833845 -1.9815876 -1.9813452 -1.9779740 -1.9778435 -1.9777304 -1.9774842 -1.9772052 -1.9770056 -1.9769383 -1.9765866 -1.9748684 -1.9744012 -1.9732448 -1.9728458 -0.4238878 -0.2548073 -0.1707997 -0.1508456 0.2050032 0.2128005 0.2629706 0.4163887 0.4222199 0.4445537 0.5088822 0.5359948 0.5438555 0.5449010 0.5826780 0.6062584 0.6088146 0.6148130 0.7506685 0.8212505 0.9284247 0.9329092 0.9809430 0.9850613 1.0931685 1.0957728 1.1053748 1.2482727 1.2516691 1.4216135 1.4236194 1.4371920 1.4607221 1.5348343 1.5450259 1.5472797 1.5992438 1.6602786 1.6789206 1.7234836 1.7708632 1.7965581 1.8451754 1.8898203 1.9101261 1.9283739 1.9618015 1.9890873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.15060 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252529 -3.2446554 -3.2446489 -3.2397232 -3.2397053 -3.2142429 -3.2142214 -1.9877336 -1.9874318 -1.9839518 -1.9835714 -1.9834161 -1.9833846 -1.9815872 -1.9813452 -1.9779738 -1.9778433 -1.9777305 -1.9774845 -1.9772053 -1.9770048 -1.9769394 -1.9765863 -1.9748680 -1.9744016 -1.9732443 -1.9728462 -0.4237835 -0.2549405 -0.1707765 -0.1509772 0.2054429 0.2125850 0.2624807 0.4166733 0.4224380 0.4448974 0.5089078 0.5360216 0.5438438 0.5448879 0.5826762 0.6062088 0.6088053 0.6148016 0.7507639 0.8214302 0.9279173 0.9328764 0.9810286 0.9850036 1.0931080 1.0954680 1.1055446 1.2477432 1.2517182 1.4210820 1.4231765 1.4370991 1.4602512 1.5351007 1.5447824 1.5474698 1.5994792 1.6608164 1.6789559 1.7229304 1.7715378 1.7966332 1.8454738 1.8907523 1.9106317 1.9291461 1.9624740 1.9896736 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.15161 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252529 -3.2446554 -3.2446489 -3.2397232 -3.2397053 -3.2142428 -3.2142214 -1.9877333 -1.9874319 -1.9839515 -1.9835717 -1.9834162 -1.9833848 -1.9815869 -1.9813453 -1.9779736 -1.9778431 -1.9777307 -1.9774849 -1.9772054 -1.9770040 -1.9769405 -1.9765860 -1.9748675 -1.9744020 -1.9732438 -1.9728466 -0.4236785 -0.2550748 -0.1707532 -0.1511087 0.2058767 0.2123772 0.2619915 0.4169582 0.4226515 0.4452448 0.5089337 0.5360488 0.5438322 0.5448747 0.5826742 0.6061590 0.6087960 0.6147902 0.7508603 0.8216111 0.9274090 0.9328433 0.9811145 0.9849452 1.0930471 1.0951618 1.1057155 1.2472113 1.2517677 1.4205509 1.4227187 1.4370006 1.4597911 1.5353607 1.5445555 1.5476671 1.5997133 1.6613481 1.6789949 1.7223784 1.7722151 1.7967005 1.8457771 1.8916902 1.9111395 1.9299186 1.9631472 1.9902621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.15261 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252529 -3.2446554 -3.2446489 -3.2397232 -3.2397053 -3.2142428 -3.2142214 -1.9877329 -1.9874321 -1.9839511 -1.9835721 -1.9834162 -1.9833849 -1.9815865 -1.9813454 -1.9779734 -1.9778428 -1.9777308 -1.9774852 -1.9772055 -1.9770032 -1.9769415 -1.9765856 -1.9748670 -1.9744025 -1.9732433 -1.9728469 -0.4235728 -0.2552103 -0.1707298 -0.1512399 0.2063017 0.2121800 0.2615029 0.4172432 0.4228605 0.4455959 0.5089599 0.5360764 0.5438205 0.5448615 0.5826720 0.6061090 0.6087867 0.6147787 0.7509575 0.8217930 0.9269000 0.9328098 0.9812009 0.9848861 1.0929858 1.0948544 1.1058876 1.2466769 1.2518176 1.4200203 1.4222460 1.4368962 1.4593421 1.5356138 1.5443457 1.5478714 1.5999460 1.6618735 1.6790374 1.7218274 1.7728952 1.7967602 1.8460851 1.8926340 1.9116496 1.9306913 1.9638212 1.9908526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.15361 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252529 -3.2446554 -3.2446489 -3.2397232 -3.2397054 -3.2142428 -3.2142214 -1.9877326 -1.9874323 -1.9839508 -1.9835724 -1.9834163 -1.9833850 -1.9815862 -1.9813454 -1.9779732 -1.9778426 -1.9777309 -1.9774856 -1.9772055 -1.9770024 -1.9769426 -1.9765853 -1.9748666 -1.9744029 -1.9732428 -1.9728473 -0.4234664 -0.2553469 -0.1707062 -0.1513710 0.2067141 0.2119974 0.2610150 0.4175286 0.4230651 0.4459505 0.5089864 0.5361045 0.5438087 0.5448483 0.5826695 0.6060587 0.6087775 0.6147671 0.7510558 0.8219760 0.9263901 0.9327760 0.9812876 0.9848262 1.0929240 1.0945457 1.1060608 1.2461400 1.2518678 1.4194902 1.4217581 1.4367858 1.4589045 1.5358594 1.5441537 1.5480827 1.6001774 1.6623927 1.6790837 1.7212775 1.7735781 1.7968125 1.8463978 1.8935834 1.9121618 1.9314643 1.9644957 1.9914452 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.15462 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252529 -3.2446554 -3.2446489 -3.2397232 -3.2397054 -3.2142428 -3.2142215 -1.9877323 -1.9874324 -1.9839505 -1.9835728 -1.9834164 -1.9833851 -1.9815858 -1.9813455 -1.9779729 -1.9778424 -1.9777310 -1.9774859 -1.9772056 -1.9770016 -1.9769437 -1.9765850 -1.9748661 -1.9744033 -1.9732422 -1.9728477 -0.4233594 -0.2554847 -0.1706826 -0.1515018 0.2071081 0.2118351 0.2605278 0.4178141 0.4232654 0.4463085 0.5090132 0.5361329 0.5437969 0.5448349 0.5826668 0.6060082 0.6087682 0.6147555 0.7511549 0.8221601 0.9258796 0.9327417 0.9813747 0.9847657 1.0928619 1.0942357 1.1062352 1.2456008 1.2519183 1.4189608 1.4212550 1.4366691 1.4584785 1.5360967 1.5439804 1.5483006 1.6004072 1.6629057 1.6791338 1.7207287 1.7742640 1.7968575 1.8467151 1.8945381 1.9126762 1.9322375 1.9651709 1.9920396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.15562 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252529 -3.2446554 -3.2446489 -3.2397232 -3.2397054 -3.2142428 -3.2142215 -1.9877319 -1.9874326 -1.9839501 -1.9835731 -1.9834164 -1.9833852 -1.9815854 -1.9813455 -1.9779727 -1.9778422 -1.9777311 -1.9774862 -1.9772057 -1.9770008 -1.9769448 -1.9765846 -1.9748656 -1.9744038 -1.9732417 -1.9728480 -0.4232516 -0.2556237 -0.1706589 -0.1516324 0.2074752 0.2117015 0.2600413 0.4180998 0.4234616 0.4466696 0.5090403 0.5361618 0.5437850 0.5448215 0.5826638 0.6059575 0.6087589 0.6147438 0.7512551 0.8223452 0.9253683 0.9327071 0.9814622 0.9847044 1.0927993 1.0939245 1.1064108 1.2450593 1.2519692 1.4184320 1.4207368 1.4365460 1.4580644 1.5363250 1.5438265 1.5485251 1.6006356 1.6634125 1.6791878 1.7201811 1.7749530 1.7968956 1.8470369 1.8954980 1.9131928 1.9330110 1.9658467 1.9926358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.15663 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252529 -3.2446553 -3.2446489 -3.2397232 -3.2397054 -3.2142428 -3.2142215 -1.9877316 -1.9874327 -1.9839498 -1.9835735 -1.9834165 -1.9833854 -1.9815851 -1.9813456 -1.9779725 -1.9778420 -1.9777312 -1.9774866 -1.9772058 -1.9770000 -1.9769458 -1.9765843 -1.9748651 -1.9744042 -1.9732412 -1.9728484 -0.4231432 -0.2557639 -0.1706351 -0.1517627 0.2078039 0.2116083 0.2595555 0.4183856 0.4236537 0.4470338 0.5090677 0.5361912 0.5437731 0.5448081 0.5826605 0.6059065 0.6087496 0.6147320 0.7513562 0.8225315 0.9248564 0.9326721 0.9815500 0.9846424 1.0927363 1.0936120 1.1065875 1.2445155 1.2520205 1.4179039 1.4202032 1.4364163 1.4576624 1.5365436 1.5436928 1.5487560 1.6008624 1.6639131 1.6792457 1.7196345 1.7756451 1.7969267 1.8473631 1.8964627 1.9137116 1.9337847 1.9665230 1.9932338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.15763 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252529 -3.2446553 -3.2446489 -3.2397232 -3.2397054 -3.2142428 -3.2142215 -1.9877313 -1.9874329 -1.9839495 -1.9835739 -1.9834166 -1.9833855 -1.9815847 -1.9813456 -1.9779723 -1.9778417 -1.9777313 -1.9774869 -1.9772058 -1.9769992 -1.9769469 -1.9765840 -1.9748647 -1.9744047 -1.9732407 -1.9728488 -0.4230341 -0.2559052 -0.1706111 -0.1518928 0.2080788 0.2115707 0.2590704 0.4186716 0.4238418 0.4474010 0.5090954 0.5362210 0.5437612 0.5447946 0.5826570 0.6058553 0.6087403 0.6147202 0.7514583 0.8227188 0.9243438 0.9326367 0.9816382 0.9845797 1.0926729 1.0932983 1.1067655 1.2439694 1.2520721 1.4173766 1.4196546 1.4362799 1.4572725 1.5367516 1.5435801 1.5489932 1.6010875 1.6644074 1.6793075 1.7190890 1.7763405 1.7969512 1.8476937 1.8974321 1.9142325 1.9345586 1.9671998 1.9938334 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.15863 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252529 -3.2446553 -3.2446489 -3.2397231 -3.2397054 -3.2142427 -3.2142215 -1.9877309 -1.9874331 -1.9839491 -1.9835742 -1.9834166 -1.9833856 -1.9815843 -1.9813457 -1.9779721 -1.9778415 -1.9777314 -1.9774873 -1.9772059 -1.9769983 -1.9769480 -1.9765837 -1.9748642 -1.9744051 -1.9732401 -1.9728492 -0.4229243 -0.2560478 -0.1705871 -0.1520226 0.2082835 0.2116051 0.2585861 0.4189578 0.4240261 0.4477710 0.5091235 0.5362512 0.5437492 0.5447810 0.5826532 0.6058038 0.6087310 0.6147083 0.7515613 0.8229072 0.9238307 0.9326009 0.9817268 0.9845163 1.0926091 1.0929834 1.1069445 1.2434212 1.2521240 1.4168501 1.4190907 1.4361366 1.4568948 1.5369485 1.5434891 1.5492365 1.6013110 1.6648955 1.6793734 1.7185446 1.7770392 1.7969692 1.8480285 1.8984060 1.9147555 1.9353327 1.9678770 1.9944345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.15964 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252529 -3.2446553 -3.2446489 -3.2397231 -3.2397054 -3.2142427 -3.2142215 -1.9877306 -1.9874332 -1.9839488 -1.9835746 -1.9834167 -1.9833857 -1.9815840 -1.9813457 -1.9779718 -1.9778413 -1.9777315 -1.9774876 -1.9772060 -1.9769975 -1.9769490 -1.9765834 -1.9748637 -1.9744056 -1.9732396 -1.9728495 -0.4228138 -0.2561915 -0.1705630 -0.1521521 0.2084064 0.2117234 0.2581024 0.4192440 0.4242068 0.4481436 0.5091519 0.5362819 0.5437371 0.5447674 0.5826491 0.6057522 0.6087218 0.6146964 0.7516654 0.8230966 0.9233170 0.9325647 0.9818157 0.9844521 1.0925449 1.0926673 1.1071248 1.2428708 1.2521763 1.4163245 1.4185119 1.4359863 1.4565295 1.5371336 1.5434205 1.5494859 1.6015327 1.6653774 1.6794433 1.7180014 1.7777414 1.7969808 1.8483675 1.8993841 1.9152806 1.9361070 1.9685546 1.9950372 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 878.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16064 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252529 -3.2446553 -3.2446489 -3.2397231 -3.2397068 -3.2142430 -3.2142218 -1.9877313 -1.9874351 -1.9839485 -1.9835749 -1.9834296 -1.9833859 -1.9815836 -1.9813457 -1.9779716 -1.9778410 -1.9777316 -1.9774880 -1.9772351 -1.9769984 -1.9769504 -1.9765835 -1.9748659 -1.9744119 -1.9732420 -1.9728773 -0.4227027 -0.2563364 -0.1705387 -0.1522821 0.2084455 0.2119261 0.2576195 0.4195296 0.4243838 0.4485158 0.5091806 0.5363091 0.5437250 0.5447537 0.5826365 0.6056998 0.6087125 0.6146844 0.7517640 0.8232872 0.9228024 0.9325279 0.9819050 0.9843870 1.0923500 1.0924803 1.1073060 1.2423119 1.2522290 1.4157992 1.4179151 1.4358289 1.4561744 1.5373063 1.5433718 1.5497395 1.6017526 1.6658519 1.6795174 1.7174592 1.7784460 1.7969862 1.8487106 1.9003661 1.9158079 1.9368815 1.9692300 1.9956345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 878.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16165 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252529 -3.2446553 -3.2446489 -3.2397231 -3.2397068 -3.2142429 -3.2142218 -1.9877310 -1.9874353 -1.9839481 -1.9835753 -1.9834297 -1.9833860 -1.9815832 -1.9813458 -1.9779714 -1.9778408 -1.9777317 -1.9774883 -1.9772352 -1.9769976 -1.9769515 -1.9765832 -1.9748654 -1.9744123 -1.9732415 -1.9728778 -0.4225909 -0.2564824 -0.1705144 -0.1524110 0.2084122 0.2122043 0.2571374 0.4198159 0.4245574 0.4488933 0.5092096 0.5363408 0.5437129 0.5447399 0.5826318 0.6056477 0.6087032 0.6146723 0.7518701 0.8234788 0.9222877 0.9324909 0.9819946 0.9843212 1.0920315 1.0924152 1.1074886 1.2417573 1.2522820 1.4152753 1.4173066 1.4356642 1.4558337 1.5374667 1.5433492 1.5500004 1.6019706 1.6663214 1.6795958 1.7169182 1.7791552 1.7969857 1.8490577 1.9013520 1.9163372 1.9376562 1.9699082 1.9962398 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16265 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252530 -3.2446553 -3.2446490 -3.2397231 -3.2397068 -3.2142429 -3.2142218 -1.9877306 -1.9874354 -1.9839478 -1.9835757 -1.9834298 -1.9833861 -1.9815828 -1.9813458 -1.9779712 -1.9778406 -1.9777319 -1.9774887 -1.9772354 -1.9769967 -1.9769526 -1.9765829 -1.9748649 -1.9744128 -1.9732409 -1.9728783 -0.4224784 -0.2566297 -0.1704900 -0.1525396 0.2083216 0.2125416 0.2566559 0.4201023 0.4247277 0.4492730 0.5092389 0.5363729 0.5437007 0.5447261 0.5826268 0.6055954 0.6086940 0.6146602 0.7519771 0.8236714 0.9217726 0.9324536 0.9820846 0.9842548 1.0917119 1.0923498 1.1076724 1.2412008 1.2523354 1.4147523 1.4166835 1.4354921 1.4555052 1.5376146 1.5433497 1.5502670 1.6021868 1.6667848 1.6796783 1.7163783 1.7798680 1.7969794 1.8494088 1.9023416 1.9168686 1.9384311 1.9705866 1.9968464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16365 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252530 -3.2446553 -3.2446490 -3.2397231 -3.2397068 -3.2142429 -3.2142219 -1.9877303 -1.9874356 -1.9839474 -1.9835760 -1.9834299 -1.9833863 -1.9815824 -1.9813459 -1.9779709 -1.9778404 -1.9777320 -1.9774890 -1.9772355 -1.9769959 -1.9769537 -1.9765825 -1.9748644 -1.9744132 -1.9732404 -1.9728788 -0.4223652 -0.2567781 -0.1704655 -0.1526679 0.2081890 0.2129229 0.2561752 0.4203887 0.4248947 0.4496548 0.5092686 0.5364055 0.5436884 0.5447123 0.5826216 0.6055428 0.6086847 0.6146480 0.7520851 0.8238652 0.9212570 0.9324158 0.9821749 0.9841875 1.0913911 1.0922839 1.1078573 1.2406422 1.2523891 1.4142302 1.4160461 1.4353127 1.4551888 1.5377504 1.5433730 1.5505390 1.6024009 1.6672421 1.6797652 1.7158395 1.7805846 1.7969674 1.8497637 1.9033346 1.9174021 1.9392062 1.9712651 1.9974541 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16466 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252530 -3.2446553 -3.2446490 -3.2397231 -3.2397068 -3.2142429 -3.2142219 -1.9877299 -1.9874358 -1.9839471 -1.9835764 -1.9834301 -1.9833864 -1.9815821 -1.9813459 -1.9779707 -1.9778401 -1.9777321 -1.9774894 -1.9772356 -1.9769951 -1.9769547 -1.9765822 -1.9748639 -1.9744136 -1.9732398 -1.9728793 -0.4222513 -0.2569278 -0.1704409 -0.1527958 0.2080262 0.2133363 0.2556953 0.4206752 0.4250585 0.4500386 0.5092986 0.5364386 0.5436762 0.5446984 0.5826160 0.6054900 0.6086754 0.6146358 0.7521941 0.8240599 0.9207411 0.9323776 0.9822655 0.9841195 1.0910692 1.0922176 1.1080434 1.2400817 1.2524431 1.4137090 1.4153947 1.4351256 1.4548845 1.5378745 1.5434186 1.5508164 1.6026131 1.6676934 1.6798565 1.7153018 1.7813049 1.7969498 1.8501224 1.9043308 1.9179376 1.9399815 1.9719437 1.9980629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 878.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16566 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252530 -3.2446553 -3.2446490 -3.2397231 -3.2397069 -3.2142429 -3.2142219 -1.9877296 -1.9874359 -1.9839467 -1.9835768 -1.9834302 -1.9833865 -1.9815817 -1.9813460 -1.9779705 -1.9778399 -1.9777322 -1.9774897 -1.9772358 -1.9769942 -1.9769558 -1.9765819 -1.9748633 -1.9744141 -1.9732393 -1.9728798 -0.4221367 -0.2570786 -0.1704162 -0.1529233 0.2078419 0.2137731 0.2552161 0.4209616 0.4252194 0.4504243 0.5093289 0.5364723 0.5436638 0.5446844 0.5826100 0.6054370 0.6086662 0.6146235 0.7523041 0.8242558 0.9202249 0.9323390 0.9823565 0.9840507 1.0907462 1.0921510 1.1082307 1.2395193 1.2524975 1.4131889 1.4147294 1.4349310 1.4545920 1.5379881 1.5434854 1.5510991 1.6028232 1.6681385 1.6799522 1.7147653 1.7820290 1.7969269 1.8504848 1.9053300 1.9184752 1.9407569 1.9726222 1.9986727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252530 -3.2446553 -3.2446490 -3.2397231 -3.2397069 -3.2142429 -3.2142219 -1.9877292 -1.9874361 -1.9839464 -1.9835772 -1.9834303 -1.9833866 -1.9815813 -1.9813460 -1.9779702 -1.9778396 -1.9777323 -1.9774901 -1.9772359 -1.9769934 -1.9769569 -1.9765816 -1.9748628 -1.9744145 -1.9732387 -1.9728803 -0.4220214 -0.2572306 -0.1703914 -0.1530505 0.2076420 0.2142273 0.2547377 0.4212479 0.4253773 0.4508116 0.5093596 0.5365064 0.5436515 0.5446704 0.5826038 0.6053837 0.6086570 0.6146111 0.7524152 0.8244527 0.9197083 0.9323000 0.9824477 0.9839811 1.0904220 1.0920839 1.1084191 1.2389551 1.2525523 1.4126697 1.4140507 1.4347286 1.4543111 1.5380922 1.5435723 1.5513869 1.6030311 1.6685777 1.6800524 1.7142298 1.7827570 1.7968987 1.8508508 1.9063321 1.9190148 1.9415325 1.9733005 1.9992834 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 878.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16767 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252530 -3.2446553 -3.2446490 -3.2397231 -3.2397069 -3.2142429 -3.2142219 -1.9877289 -1.9874363 -1.9839460 -1.9835775 -1.9834304 -1.9833868 -1.9815809 -1.9813461 -1.9779700 -1.9778394 -1.9777324 -1.9774904 -1.9772360 -1.9769925 -1.9769580 -1.9765813 -1.9748623 -1.9744150 -1.9732382 -1.9728808 -0.4219055 -0.2573838 -0.1703666 -0.1531773 0.2074306 0.2146949 0.2542601 0.4215342 0.4255325 0.4512006 0.5093906 0.5365410 0.5436391 0.5446563 0.5825972 0.6053303 0.6086478 0.6145987 0.7525273 0.8246507 0.9191915 0.9322606 0.9825393 0.9839107 1.0900968 1.0920163 1.1086087 1.2383891 1.2526074 1.4121515 1.4133588 1.4345185 1.4540418 1.5381882 1.5436779 1.5516797 1.6032369 1.6690109 1.6801571 1.7136955 1.7834890 1.7968654 1.8512204 1.9073368 1.9195564 1.9423083 1.9739786 1.9998949 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16867 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252530 -3.2446552 -3.2446490 -3.2397230 -3.2397069 -3.2142428 -3.2142219 -1.9877285 -1.9874364 -1.9839457 -1.9835779 -1.9834305 -1.9833869 -1.9815805 -1.9813461 -1.9779698 -1.9778392 -1.9777325 -1.9774908 -1.9772362 -1.9769917 -1.9769590 -1.9765810 -1.9748618 -1.9744154 -1.9732376 -1.9728813 -0.4217889 -0.2575382 -0.1703416 -0.1533037 0.2072106 0.2151730 0.2537832 0.4218204 0.4256849 0.4515910 0.5094220 0.5365762 0.5436266 0.5446421 0.5825903 0.6052766 0.6086386 0.6145862 0.7526404 0.8248497 0.9186745 0.9322208 0.9826312 0.9838395 1.0897705 1.0919484 1.1087995 1.2378214 1.2526629 1.4116343 1.4126541 1.4343005 1.4537837 1.5382779 1.5438005 1.5519775 1.6034404 1.6694381 1.6802664 1.7131624 1.7842249 1.7968271 1.8515935 1.9083440 1.9201000 1.9430842 1.9746564 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16968 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252530 -3.2446552 -3.2446490 -3.2397230 -3.2397069 -3.2142428 -3.2142220 -1.9877281 -1.9874366 -1.9839453 -1.9835783 -1.9834306 -1.9833870 -1.9815801 -1.9813462 -1.9779695 -1.9778389 -1.9777326 -1.9774911 -1.9772363 -1.9769908 -1.9769601 -1.9765807 -1.9748613 -1.9744158 -1.9732371 -1.9728818 -0.4216716 -0.2576938 -0.1703165 -0.1534297 0.2069841 0.2156596 0.2533071 0.4221066 0.4258347 0.4519827 0.5094537 0.5366119 0.5436141 0.5446280 0.5825830 0.6052227 0.6086294 0.6145737 0.7527546 0.8250498 0.9181572 0.9321806 0.9827234 0.9837675 1.0894431 1.0918801 1.1089915 1.2372519 1.2527187 1.4111181 1.4119368 1.4340747 1.4535367 1.5383627 1.5439385 1.5522802 1.6036417 1.6698595 1.6803804 1.7126303 1.7849648 1.7967840 1.8519701 1.9093534 1.9206456 1.9438603 1.9753337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.17068 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252530 -3.2446552 -3.2446490 -3.2397230 -3.2397070 -3.2142428 -3.2142220 -1.9877278 -1.9874368 -1.9839450 -1.9835787 -1.9834307 -1.9833871 -1.9815797 -1.9813462 -1.9779693 -1.9778387 -1.9777327 -1.9774915 -1.9772364 -1.9769900 -1.9769612 -1.9765804 -1.9748607 -1.9744163 -1.9732365 -1.9728823 -0.4215536 -0.2578506 -0.1702914 -0.1535553 0.2067524 0.2161532 0.2528318 0.4223926 0.4259820 0.4523757 0.5094858 0.5366481 0.5436016 0.5446137 0.5825754 0.6051686 0.6086202 0.6145611 0.7528698 0.8252509 0.9176398 0.9321399 0.9828159 0.9836947 1.0891147 1.0918113 1.1091846 1.2366808 1.2527749 1.4106030 1.4112074 1.4338410 1.4533005 1.5384444 1.5440902 1.5525876 1.6038407 1.6702750 1.6804990 1.7120994 1.7857088 1.7967362 1.8523500 1.9103650 1.9211932 1.9446365 1.9760104 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.17169 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252530 -3.2446552 -3.2446490 -3.2397230 -3.2397070 -3.2142428 -3.2142220 -1.9877274 -1.9874369 -1.9839446 -1.9835791 -1.9834308 -1.9833872 -1.9815793 -1.9813462 -1.9779690 -1.9778384 -1.9777328 -1.9774919 -1.9772365 -1.9769891 -1.9769623 -1.9765801 -1.9748602 -1.9744167 -1.9732359 -1.9728828 -0.4214350 -0.2580087 -0.1702662 -0.1536805 0.2065166 0.2166527 0.2523573 0.4226784 0.4261268 0.4527698 0.5095182 0.5366849 0.5435890 0.5445994 0.5825674 0.6051143 0.6086110 0.6145484 0.7529860 0.8254531 0.9171223 0.9320988 0.9829087 0.9836210 1.0887852 1.0917422 1.1093789 1.2361081 1.2528314 1.4100889 1.4104661 1.4335993 1.4530749 1.5385245 1.5442539 1.5528997 1.6040373 1.6706848 1.6806224 1.7115697 1.7864569 1.7966838 1.8527331 1.9113785 1.9217428 1.9454129 1.9766864 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.17269 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252530 -3.2446552 -3.2446490 -3.2397230 -3.2397070 -3.2142428 -3.2142220 -1.9877270 -1.9874371 -1.9839442 -1.9835794 -1.9834309 -1.9833874 -1.9815789 -1.9813463 -1.9779688 -1.9778382 -1.9777329 -1.9774922 -1.9772366 -1.9769883 -1.9769634 -1.9765798 -1.9748597 -1.9744172 -1.9732354 -1.9728834 -0.4213156 -0.2581679 -0.1702409 -0.1538052 0.2062776 0.2171575 0.2518835 0.4229641 0.4262693 0.4531649 0.5095509 0.5367222 0.5435764 0.5445851 0.5825591 0.6050598 0.6086019 0.6145357 0.7531034 0.8256563 0.9166046 0.9320573 0.9830017 0.9835466 1.0884548 1.0916726 1.1095744 1.2355339 1.2528883 1.4095758 1.4097135 1.4333497 1.4528595 1.5386044 1.5444282 1.5532163 1.6042314 1.6710888 1.6807506 1.7110410 1.7872091 1.7966269 1.8531195 1.9123938 1.9222943 1.9461894 1.9773616 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.17369 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252530 -3.2446552 -3.2446491 -3.2397230 -3.2397070 -3.2142428 -3.2142220 -1.9877267 -1.9874373 -1.9839439 -1.9835798 -1.9834310 -1.9833875 -1.9815785 -1.9813463 -1.9779686 -1.9778379 -1.9777331 -1.9774926 -1.9772368 -1.9769874 -1.9769644 -1.9765795 -1.9748591 -1.9744176 -1.9732348 -1.9728839 -0.4211956 -0.2583283 -0.1702155 -0.1539295 0.2060359 0.2176668 0.2514106 0.4232497 0.4264096 0.4535609 0.5095841 0.5367601 0.5435637 0.5445707 0.5825504 0.6050051 0.6085927 0.6145229 0.7532217 0.8258606 0.9160870 0.9320153 0.9830951 0.9834712 1.0881233 1.0916026 1.1097710 1.2349581 1.2529455 1.4089497 1.4090638 1.4330921 1.4526542 1.5386857 1.5446116 1.5535375 1.6044232 1.6714872 1.6808836 1.7105136 1.7879654 1.7965657 1.8535091 1.9134106 1.9228477 1.9469660 1.9780359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.17470 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252530 -3.2446552 -3.2446491 -3.2397230 -3.2397070 -3.2142428 -3.2142220 -1.9877263 -1.9874374 -1.9839435 -1.9835802 -1.9834311 -1.9833876 -1.9815781 -1.9813464 -1.9779683 -1.9778377 -1.9777332 -1.9774929 -1.9772369 -1.9769865 -1.9769655 -1.9765792 -1.9748586 -1.9744180 -1.9732342 -1.9728844 -0.4210749 -0.2584899 -0.1701900 -0.1540533 0.2057920 0.2181802 0.2509385 0.4235350 0.4265477 0.4539576 0.5096176 0.5367986 0.5435510 0.5445562 0.5825413 0.6049502 0.6085836 0.6145101 0.7533412 0.8260659 0.9155692 0.9319730 0.9831887 0.9833951 1.0877908 1.0915322 1.1099689 1.2343808 1.2530031 1.4081752 1.4085529 1.4328266 1.4524586 1.5387695 1.5448027 1.5538630 1.6046124 1.6718800 1.6810215 1.7099872 1.7887259 1.7965003 1.8539018 1.9144288 1.9234031 1.9477427 1.9787090 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.17570 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252531 -3.2446552 -3.2446491 -3.2397230 -3.2397071 -3.2142427 -3.2142221 -1.9877259 -1.9874376 -1.9839431 -1.9835806 -1.9834312 -1.9833877 -1.9815777 -1.9813464 -1.9779681 -1.9778374 -1.9777333 -1.9774933 -1.9772370 -1.9769857 -1.9769666 -1.9765789 -1.9748581 -1.9744185 -1.9732337 -1.9728849 -0.4209536 -0.2586527 -0.1701645 -0.1541767 0.2055462 0.2186973 0.2504672 0.4238201 0.4266838 0.4543550 0.5096514 0.5368377 0.5435383 0.5445417 0.5825318 0.6048950 0.6085745 0.6144972 0.7534617 0.8262722 0.9150516 0.9319301 0.9832826 0.9833181 1.0874573 1.0914614 1.1101678 1.2338021 1.2530610 1.4073903 1.4080430 1.4325530 1.4522725 1.5388569 1.5450005 1.5541929 1.6047990 1.6722673 1.6811643 1.7094620 1.7894906 1.7964307 1.8542975 1.9154483 1.9239604 1.9485196 1.9793808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.17671 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252531 -3.2446552 -3.2446491 -3.2397229 -3.2397071 -3.2142427 -3.2142221 -1.9877256 -1.9874378 -1.9839428 -1.9835810 -1.9834313 -1.9833878 -1.9815773 -1.9813464 -1.9779678 -1.9778372 -1.9777334 -1.9774937 -1.9772371 -1.9769848 -1.9769677 -1.9765787 -1.9748575 -1.9744189 -1.9732331 -1.9728854 -0.4208315 -0.2588168 -0.1701388 -0.1542996 0.2052990 0.2192179 0.2499967 0.4241050 0.4268178 0.4547530 0.5096856 0.5368773 0.5435255 0.5445271 0.5825219 0.6048397 0.6085654 0.6144843 0.7535833 0.8264796 0.9145339 0.9318869 0.9832402 0.9833768 1.0871228 1.0913901 1.1103680 1.2332220 1.2531193 1.4065955 1.4075343 1.4322714 1.4520955 1.5389490 1.5452038 1.5545270 1.6049831 1.6726491 1.6813121 1.7089380 1.7902595 1.7963571 1.8546962 1.9164689 1.9245196 1.9492965 1.9800511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.17771 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252530 -3.2446551 -3.2446490 -3.2397220 -3.2397071 -3.2142425 -3.2142218 -1.9877217 -1.9874355 -1.9839352 -1.9835801 -1.9834264 -1.9833852 -1.9815733 -1.9813331 -1.9779636 -1.9778320 -1.9777326 -1.9774939 -1.9772360 -1.9769801 -1.9769503 -1.9765569 -1.9748531 -1.9744058 -1.9732294 -1.9728827 -0.4207088 -0.2589819 -0.1701130 -0.1544220 0.2050506 0.2197417 0.2495272 0.4243898 0.4269506 0.4551521 0.5097238 0.5369198 0.5435128 0.5445141 0.5825166 0.6047881 0.6085585 0.6144721 0.7537065 0.8266886 0.9140164 0.9318433 0.9831628 0.9834716 1.0867875 1.0913189 1.1105695 1.2326409 1.2531782 1.4057933 1.4070266 1.4319826 1.4519275 1.5390474 1.5454117 1.5548664 1.6051652 1.6730307 1.6814653 1.7084156 1.7910326 1.7962796 1.8550996 1.9174916 1.9250808 1.9500740 1.9807199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.17871 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252530 -3.2446551 -3.2446490 -3.2397219 -3.2397071 -3.2142425 -3.2142218 -1.9877213 -1.9874357 -1.9839348 -1.9835805 -1.9834265 -1.9833853 -1.9815729 -1.9813332 -1.9779633 -1.9778318 -1.9777327 -1.9774943 -1.9772361 -1.9769793 -1.9769514 -1.9765567 -1.9748526 -1.9744063 -1.9732288 -1.9728832 -0.4205854 -0.2591484 -0.1700872 -0.1545439 0.2048009 0.2202685 0.2490584 0.4246742 0.4270808 0.4555509 0.5097587 0.5369607 0.5435000 0.5444994 0.5825059 0.6047323 0.6085495 0.6144590 0.7538303 0.8268980 0.9134990 0.9317991 0.9830832 0.9835662 1.0864512 1.0912469 1.1107720 1.2320582 1.2532372 1.4049796 1.4065199 1.4316852 1.4517681 1.5391511 1.5456234 1.5552088 1.6053440 1.6734018 1.6816231 1.7078938 1.7918099 1.7961983 1.8555041 1.9185138 1.9256438 1.9508511 1.9813868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.17972 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252531 -3.2446551 -3.2446490 -3.2397219 -3.2397071 -3.2142424 -3.2142218 -1.9877209 -1.9874359 -1.9839345 -1.9835809 -1.9834266 -1.9833854 -1.9815724 -1.9813332 -1.9779631 -1.9778315 -1.9777328 -1.9774946 -1.9772362 -1.9769784 -1.9769525 -1.9765565 -1.9748520 -1.9744067 -1.9732282 -1.9728838 -0.4204613 -0.2593160 -0.1700614 -0.1546653 0.2045503 0.2207981 0.2485904 0.4249582 0.4272093 0.4559499 0.5097941 0.5370021 0.5434871 0.5444847 0.5824948 0.6046764 0.6085404 0.6144459 0.7539552 0.8271085 0.9129817 0.9317545 0.9830027 0.9836611 1.0861139 1.0911744 1.1109757 1.2314742 1.2532966 1.4041569 1.4060144 1.4313798 1.4516171 1.5392616 1.5458382 1.5555552 1.6055200 1.6737677 1.6817861 1.7073733 1.7925914 1.7961133 1.8559114 1.9195367 1.9262086 1.9516283 1.9820516 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.18072 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252531 -3.2446550 -3.2446490 -3.2397219 -3.2397071 -3.2142424 -3.2142218 -1.9877205 -1.9874360 -1.9839341 -1.9835813 -1.9834267 -1.9833856 -1.9815720 -1.9813333 -1.9779629 -1.9778313 -1.9777329 -1.9774950 -1.9772363 -1.9769775 -1.9769535 -1.9765563 -1.9748515 -1.9744071 -1.9732277 -1.9728843 -0.4203366 -0.2594849 -0.1700354 -0.1547862 0.2042988 0.2213304 0.2481232 0.4252420 0.4273361 0.4563492 0.5098298 0.5370442 0.5434742 0.5444700 0.5824833 0.6046202 0.6085314 0.6144327 0.7540812 0.8273200 0.9124646 0.9317095 0.9829213 0.9837562 1.0857757 1.0911015 1.1111805 1.2308890 1.2533563 1.4033257 1.4055100 1.4310665 1.4514742 1.5393794 1.5460554 1.5559056 1.6056933 1.6741284 1.6819541 1.7068538 1.7933771 1.7960247 1.8563215 1.9205600 1.9267754 1.9524056 1.9827142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.18173 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252531 -3.2446550 -3.2446491 -3.2397225 -3.2397071 -3.2142424 -3.2142219 -1.9877301 -1.9874362 -1.9839338 -1.9835817 -1.9834281 -1.9833857 -1.9815716 -1.9813409 -1.9779673 -1.9778311 -1.9777330 -1.9774964 -1.9772375 -1.9769783 -1.9769546 -1.9765561 -1.9748509 -1.9744469 -1.9732278 -1.9728849 -0.4202112 -0.2596549 -0.1700094 -0.1549066 0.2040466 0.2218649 0.2476569 0.4255254 0.4274612 0.4567485 0.5098657 0.5370869 0.5434612 0.5444523 0.5824713 0.6045602 0.6085218 0.6144195 0.7542082 0.8275326 0.9119477 0.9316639 0.9828391 0.9838516 1.0854366 1.0910280 1.1113866 1.2303027 1.2534162 1.4024858 1.4050066 1.4307454 1.4513390 1.5395050 1.5462745 1.5562600 1.6058639 1.6744841 1.6821274 1.7063346 1.7941670 1.7959323 1.8567343 1.9215820 1.9273440 1.9531829 1.9833744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.18273 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252531 -3.2446550 -3.2446491 -3.2397225 -3.2397072 -3.2142424 -3.2142219 -1.9877297 -1.9874364 -1.9839334 -1.9835822 -1.9834282 -1.9833858 -1.9815711 -1.9813410 -1.9779671 -1.9778309 -1.9777331 -1.9774968 -1.9772376 -1.9769775 -1.9769556 -1.9765559 -1.9748504 -1.9744475 -1.9732273 -1.9728855 -0.4200851 -0.2598262 -0.1699833 -0.1550264 0.2037938 0.2224023 0.2471914 0.4258085 0.4275848 0.4571478 0.5099022 0.5371302 0.5434482 0.5444374 0.5824589 0.6045037 0.6085128 0.6144062 0.7543364 0.8277461 0.9114311 0.9316179 0.9827559 0.9839472 1.0850966 1.0909543 1.1115938 1.2297152 1.2534766 1.4016385 1.4045044 1.4304165 1.4512115 1.5396388 1.5464950 1.5566181 1.6060316 1.6748348 1.6823058 1.7058175 1.7949611 1.7958367 1.8571499 1.9226058 1.9279144 1.9539604 1.9840318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.18373 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252531 -3.2446550 -3.2446491 -3.2397225 -3.2397072 -3.2142424 -3.2142219 -1.9877293 -1.9874365 -1.9839331 -1.9835826 -1.9834283 -1.9833859 -1.9815707 -1.9813411 -1.9779668 -1.9778306 -1.9777332 -1.9774972 -1.9772377 -1.9769766 -1.9769567 -1.9765557 -1.9748498 -1.9744480 -1.9732267 -1.9728860 -0.4199583 -0.2599987 -0.1699572 -0.1551457 0.2035405 0.2229421 0.2467267 0.4260912 0.4277068 0.4575470 0.5099391 0.5371742 0.5434352 0.5444225 0.5824460 0.6044470 0.6085038 0.6143929 0.7544658 0.8279607 0.9109148 0.9315715 0.9826718 0.9840430 1.0847558 1.0908801 1.1118022 1.2291267 1.2535374 1.4007835 1.4040032 1.4300798 1.4510913 1.5397811 1.5467164 1.5569800 1.6061965 1.6751806 1.6824894 1.7053016 1.7957378 1.7957593 1.8575680 1.9236296 1.9284866 1.9547379 1.9846863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.18474 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252531 -3.2446550 -3.2446491 -3.2397225 -3.2397072 -3.2142424 -3.2142220 -1.9877289 -1.9874367 -1.9839327 -1.9835830 -1.9834284 -1.9833861 -1.9815703 -1.9813412 -1.9779666 -1.9778304 -1.9777333 -1.9774975 -1.9772378 -1.9769757 -1.9769578 -1.9765556 -1.9748493 -1.9744485 -1.9732261 -1.9728866 -0.4198308 -0.2601724 -0.1699309 -0.1552644 0.2032868 0.2234842 0.2462629 0.4263735 0.4278274 0.4579461 0.5099763 0.5372189 0.5434222 0.5444076 0.5824327 0.6043900 0.6084949 0.6143795 0.7545963 0.8281763 0.9103988 0.9315246 0.9825867 0.9841390 1.0844141 1.0908056 1.1120117 1.2285371 1.2535986 1.3999214 1.4035031 1.4297354 1.4509782 1.5399321 1.5469384 1.5573457 1.6063585 1.6755216 1.6826783 1.7047868 1.7956355 1.7965617 1.8579888 1.9246532 1.9290607 1.9555154 1.9853375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.18574 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252532 -3.2446550 -3.2446491 -3.2397225 -3.2397072 -3.2142424 -3.2142220 -1.9877286 -1.9874368 -1.9839324 -1.9835834 -1.9834286 -1.9833862 -1.9815698 -1.9813413 -1.9779664 -1.9778302 -1.9777334 -1.9774979 -1.9772379 -1.9769748 -1.9769588 -1.9765554 -1.9748487 -1.9744491 -1.9732256 -1.9728871 -0.4197027 -0.2603473 -0.1699046 -0.1553826 0.2030326 0.2240287 0.2458000 0.4266554 0.4279466 0.4583449 0.5100140 0.5372642 0.5434091 0.5443926 0.5824190 0.6043329 0.6084860 0.6143660 0.7547279 0.8283929 0.9098832 0.9314773 0.9825008 0.9842352 1.0840715 1.0907306 1.1122224 1.2279465 1.2536600 1.3990523 1.4030041 1.4293834 1.4508720 1.5400921 1.5471606 1.5577149 1.6065177 1.6758579 1.6828725 1.7042732 1.7955301 1.7973682 1.8584121 1.9256765 1.9296366 1.9562930 1.9859853 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.18675 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252532 -3.2446550 -3.2446491 -3.2397224 -3.2397072 -3.2142423 -3.2142220 -1.9877282 -1.9874370 -1.9839320 -1.9835839 -1.9834287 -1.9833863 -1.9815694 -1.9813414 -1.9779661 -1.9778299 -1.9777335 -1.9774983 -1.9772380 -1.9769740 -1.9769599 -1.9765552 -1.9748482 -1.9744496 -1.9732250 -1.9728877 -0.4195739 -0.2605234 -0.1698783 -0.1555002 0.2027781 0.2245753 0.2453379 0.4269369 0.4280644 0.4587433 0.5100521 0.5373102 0.5433960 0.5443775 0.5824047 0.6042756 0.6084772 0.6143525 0.7548606 0.8286105 0.9093680 0.9314295 0.9824139 0.9843316 1.0837282 1.0906553 1.1124343 1.2273550 1.2537219 1.3981765 1.4025063 1.4290239 1.4507723 1.5402612 1.5473828 1.5580878 1.6066739 1.6761895 1.6830720 1.7037607 1.7954217 1.7981788 1.8588380 1.9266993 1.9302143 1.9570707 1.9866292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.18775 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252532 -3.2446550 -3.2446491 -3.2397224 -3.2397073 -3.2142423 -3.2142220 -1.9877278 -1.9874372 -1.9839317 -1.9835843 -1.9834288 -1.9833864 -1.9815689 -1.9813415 -1.9779659 -1.9778297 -1.9777337 -1.9774987 -1.9772381 -1.9769731 -1.9769610 -1.9765550 -1.9748476 -1.9744502 -1.9732244 -1.9728883 -0.4194444 -0.2607007 -0.1698518 -0.1556172 0.2025234 0.2251242 0.2448768 0.4272180 0.4281810 0.4591414 0.5100906 0.5373568 0.5433828 0.5443624 0.5823900 0.6042182 0.6084683 0.6143390 0.7549945 0.8288292 0.9088532 0.9313812 0.9823260 0.9844281 1.0833840 1.0905795 1.1126474 1.2267626 1.2537841 1.3972943 1.4020095 1.4286568 1.4506791 1.5404395 1.5476047 1.5584643 1.6068271 1.6765167 1.6832769 1.7032495 1.7953101 1.7989934 1.8592664 1.9277216 1.9307938 1.9578484 1.9872691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.18876 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252532 -3.2446550 -3.2446492 -3.2397224 -3.2397073 -3.2142423 -3.2142220 -1.9877274 -1.9874373 -1.9839313 -1.9835847 -1.9834289 -1.9833865 -1.9815685 -1.9813415 -1.9779657 -1.9778295 -1.9777338 -1.9774991 -1.9772382 -1.9769722 -1.9769620 -1.9765548 -1.9748470 -1.9744507 -1.9732239 -1.9728888 -0.4193143 -0.2608792 -0.1698253 -0.1557337 0.2022684 0.2256751 0.2444164 0.4274986 0.4282963 0.4595389 0.5101294 0.5374042 0.5433696 0.5443473 0.5823748 0.6041605 0.6084595 0.6143254 0.7551296 0.8290489 0.9083389 0.9313324 0.9822372 0.9845249 1.0830390 1.0905033 1.1128617 1.2261693 1.2538466 1.3964061 1.4015138 1.4282823 1.4505920 1.5406272 1.5478259 1.5588442 1.6069774 1.6768394 1.6834871 1.7027394 1.7951957 1.7998121 1.8596972 1.9287431 1.9313750 1.9586261 1.9879044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.18976 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252532 -3.2446550 -3.2446492 -3.2397224 -3.2397073 -3.2142423 -3.2142221 -1.9877270 -1.9874375 -1.9839309 -1.9835851 -1.9834291 -1.9833867 -1.9815681 -1.9813416 -1.9779654 -1.9778292 -1.9777339 -1.9774995 -1.9772383 -1.9769713 -1.9769631 -1.9765546 -1.9748465 -1.9744513 -1.9732233 -1.9728894 -0.4191834 -0.2610589 -0.1697988 -0.1558495 0.2020131 0.2262282 0.2439570 0.4277787 0.4284105 0.4599359 0.5101687 0.5374523 0.5433564 0.5443321 0.5823591 0.6041026 0.6084507 0.6143117 0.7552658 0.8292695 0.9078250 0.9312832 0.9821475 0.9846218 1.0826933 1.0904267 1.1130771 1.2255752 1.2539095 1.3955120 1.4010192 1.4279004 1.4505109 1.5408243 1.5480465 1.5592276 1.6071247 1.6771578 1.6837027 1.7022304 1.7950783 1.8006348 1.8601304 1.9297637 1.9319580 1.9594038 1.9885351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.19076 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252532 -3.2446550 -3.2446492 -3.2397224 -3.2397073 -3.2142423 -3.2142221 -1.9877266 -1.9874377 -1.9839306 -1.9835856 -1.9834292 -1.9833868 -1.9815676 -1.9813417 -1.9779652 -1.9778290 -1.9777340 -1.9774998 -1.9772383 -1.9769704 -1.9769641 -1.9765545 -1.9748459 -1.9744518 -1.9732227 -1.9728900 -0.4190519 -0.2612398 -0.1697721 -0.1559648 0.2017578 0.2267832 0.2434984 0.4280583 0.4285235 0.4603322 0.5102084 0.5375011 0.5433432 0.5443169 0.5823429 0.6040446 0.6084420 0.6142980 0.7554032 0.8294912 0.9073118 0.9312335 0.9820567 0.9847189 1.0823467 1.0903497 1.1132937 1.2249803 1.2539728 1.3946124 1.4005257 1.4275113 1.4504355 1.5410308 1.5482660 1.5596143 1.6072690 1.6774719 1.6839237 1.7017227 1.7949582 1.8014615 1.8605661 1.9307833 1.9325428 1.9601815 1.9891605 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.19177 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252532 -3.2446549 -3.2446492 -3.2397224 -3.2397073 -3.2142423 -3.2142221 -1.9877263 -1.9874378 -1.9839302 -1.9835860 -1.9834293 -1.9833869 -1.9815672 -1.9813418 -1.9779649 -1.9778287 -1.9777341 -1.9775002 -1.9772384 -1.9769695 -1.9769652 -1.9765543 -1.9748453 -1.9744524 -1.9732222 -1.9728905 -0.4189198 -0.2614220 -0.1697454 -0.1560794 0.2015023 0.2273403 0.2430407 0.4283374 0.4286354 0.4607279 0.5102486 0.5375506 0.5433299 0.5443017 0.5823262 0.6039864 0.6084332 0.6142842 0.7555418 0.8297139 0.9067991 0.9311833 0.9819650 0.9848161 1.0819995 1.0902723 1.1135115 1.2243847 1.2540364 1.3937074 1.4000333 1.4271150 1.4503657 1.5412468 1.5484844 1.5600044 1.6074102 1.6777819 1.6841501 1.7012161 1.7948353 1.8022920 1.8610042 1.9318017 1.9331293 1.9609593 1.9897805 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.19277 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252532 -3.2446549 -3.2446492 -3.2397224 -3.2397074 -3.2142422 -3.2142221 -1.9877259 -1.9874380 -1.9839298 -1.9835864 -1.9834294 -1.9833870 -1.9815667 -1.9813419 -1.9779647 -1.9778285 -1.9777342 -1.9775006 -1.9772385 -1.9769686 -1.9769663 -1.9765541 -1.9748448 -1.9744529 -1.9732216 -1.9728911 -0.4187869 -0.2616053 -0.1697187 -0.1561934 0.2012467 0.2278994 0.2425839 0.4286160 0.4287462 0.4611227 0.5102891 0.5376009 0.5433166 0.5442864 0.5823090 0.6039280 0.6084246 0.6142704 0.7556815 0.8299376 0.9062869 0.9311326 0.9818723 0.9849135 1.0816515 1.0901944 1.1137304 1.2237884 1.2541004 1.3927974 1.3995420 1.4267117 1.4503013 1.5414723 1.5487016 1.5603979 1.6075484 1.6780879 1.6843820 1.7007107 1.7947097 1.8031264 1.8614446 1.9328188 1.9337175 1.9617370 1.9903946 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.19378 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252532 -3.2446549 -3.2446492 -3.2397224 -3.2397074 -3.2142422 -3.2142221 -1.9877255 -1.9874382 -1.9839295 -1.9835869 -1.9834296 -1.9833871 -1.9815662 -1.9813420 -1.9779645 -1.9778283 -1.9777343 -1.9775010 -1.9772386 -1.9769677 -1.9769673 -1.9765539 -1.9748442 -1.9744534 -1.9732210 -1.9728917 -0.4186534 -0.2617898 -0.1696919 -0.1563068 0.2009910 0.2284604 0.2421281 0.4288560 0.4288940 0.4615167 0.5103301 0.5376518 0.5433032 0.5442710 0.5822912 0.6038694 0.6084159 0.6142565 0.7558224 0.8301622 0.9057755 0.9310814 0.9817786 0.9850110 1.0813027 1.0901162 1.1139506 1.2231915 1.2541647 1.3918825 1.3990518 1.4263013 1.4502421 1.5417072 1.5489173 1.5607945 1.6076835 1.6783900 1.6846194 1.7002065 1.7945816 1.8039646 1.8618873 1.9338345 1.9343075 1.9625148 1.9910023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.19478 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252532 -3.2446549 -3.2446492 -3.2397223 -3.2397074 -3.2142422 -3.2142221 -1.9877251 -1.9874383 -1.9839291 -1.9835873 -1.9834297 -1.9833873 -1.9815658 -1.9813421 -1.9779642 -1.9778280 -1.9777344 -1.9775014 -1.9772387 -1.9769684 -1.9769668 -1.9765538 -1.9748436 -1.9744540 -1.9732204 -1.9728922 -0.4185192 -0.2619756 -0.1696650 -0.1564196 0.2007353 0.2290234 0.2416731 0.4289649 0.4291715 0.4619098 0.5103714 0.5377036 0.5432899 0.5442556 0.5822729 0.6038106 0.6084073 0.6142426 0.7559645 0.8303879 0.9052647 0.9310297 0.9816839 0.9851087 1.0809533 1.0900375 1.1141719 1.2225940 1.2542294 1.3909630 1.3985627 1.4258841 1.4501879 1.5419516 1.5491315 1.5611944 1.6078156 1.6786882 1.6848622 1.6997035 1.7944509 1.8048066 1.8623324 1.9348486 1.9348992 1.9632925 1.9916033 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.19578 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252532 -3.2446549 -3.2446492 -3.2397223 -3.2397074 -3.2142422 -3.2142222 -1.9877247 -1.9874385 -1.9839287 -1.9835877 -1.9834298 -1.9833874 -1.9815653 -1.9813422 -1.9779640 -1.9778278 -1.9777345 -1.9775018 -1.9772388 -1.9769695 -1.9769659 -1.9765536 -1.9748430 -1.9744545 -1.9732198 -1.9728928 -0.4183844 -0.2621625 -0.1696381 -0.1565317 0.2004795 0.2295883 0.2412190 0.4290728 0.4294484 0.4623019 0.5104133 0.5377561 0.5432765 0.5442402 0.5822541 0.6037517 0.6083987 0.6142286 0.7561078 0.8306146 0.9047546 0.9309776 0.9815882 0.9852065 1.0806032 1.0899584 1.1143943 1.2219959 1.2542945 1.3900392 1.3980746 1.4254601 1.4501386 1.5422053 1.5493440 1.5615974 1.6079446 1.6789827 1.6851104 1.6992017 1.7943177 1.8056522 1.8627799 1.9354926 1.9358609 1.9640701 1.9921971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.19679 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252533 -3.2446549 -3.2446492 -3.2397223 -3.2397074 -3.2142422 -3.2142222 -1.9877243 -1.9874387 -1.9839283 -1.9835882 -1.9834299 -1.9833875 -1.9815649 -1.9813422 -1.9779637 -1.9778275 -1.9777346 -1.9775022 -1.9772388 -1.9769705 -1.9769650 -1.9765534 -1.9748425 -1.9744551 -1.9732192 -1.9728934 -0.4182488 -0.2623506 -0.1696111 -0.1566432 0.2002238 0.2301550 0.2407658 0.4291799 0.4297247 0.4626929 0.5104555 0.5378094 0.5432631 0.5442248 0.5822347 0.6036926 0.6083901 0.6142146 0.7562523 0.8308423 0.9042453 0.9309249 0.9814914 0.9853043 1.0802524 1.0898789 1.1146180 1.2213973 1.2543599 1.3891111 1.3975876 1.4250293 1.4500940 1.5424683 1.5495547 1.5620036 1.6080705 1.6792735 1.6853642 1.6987010 1.7941821 1.8065015 1.8632296 1.9360877 1.9368713 1.9648478 1.9927832 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.19779 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252533 -3.2446549 -3.2446492 -3.2397223 -3.2397075 -3.2142422 -3.2142222 -1.9877239 -1.9874388 -1.9839280 -1.9835886 -1.9834301 -1.9833876 -1.9815644 -1.9813423 -1.9779635 -1.9778273 -1.9777347 -1.9775025 -1.9772389 -1.9769716 -1.9769641 -1.9765533 -1.9748419 -1.9744556 -1.9732187 -1.9728940 -0.4181126 -0.2625400 -0.1695840 -0.1567540 0.1999680 0.2307236 0.2403135 0.4292861 0.4300003 0.4630828 0.5104982 0.5378635 0.5432496 0.5442093 0.5822148 0.6036333 0.6083816 0.6142005 0.7563981 0.8310709 0.9037367 0.9308717 0.9813936 0.9854023 1.0799010 1.0897990 1.1148428 1.2207982 1.2544256 1.3881790 1.3971018 1.4245920 1.4500539 1.5427405 1.5497637 1.5624128 1.6081932 1.6795609 1.6856235 1.6982016 1.7940441 1.8073544 1.8636816 1.9366844 1.9378798 1.9656254 1.9933612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.19880 0.00000 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252533 -3.2446549 -3.2446492 -3.2397223 -3.2397075 -3.2142421 -3.2142222 -1.9877235 -1.9874390 -1.9839276 -1.9835891 -1.9834302 -1.9833877 -1.9815639 -1.9813424 -1.9779632 -1.9778270 -1.9777348 -1.9775029 -1.9772390 -1.9769726 -1.9769632 -1.9765531 -1.9748413 -1.9744562 -1.9732181 -1.9728945 -0.4179758 -0.2627305 -0.1695569 -0.1568642 0.1997124 0.2312940 0.2398622 0.4293915 0.4302754 0.4634716 0.5105413 0.5379183 0.5432362 0.5441937 0.5821943 0.6035739 0.6083731 0.6141864 0.7565450 0.8313006 0.9032290 0.9308181 0.9812948 0.9855004 1.0795489 1.0897187 1.1150688 1.2201987 1.2544917 1.3872432 1.3966170 1.4241482 1.4500183 1.5430219 1.5499707 1.5628251 1.6083129 1.6798448 1.6858883 1.6977033 1.7939038 1.8082107 1.8641359 1.9372828 1.9388860 1.9664030 1.9939306 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.19980 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252533 -3.2446549 -3.2446493 -3.2397220 -3.2397074 -3.2142420 -3.2142222 -1.9876965 -1.9874169 -1.9839272 -1.9835895 -1.9834282 -1.9833877 -1.9815635 -1.9813425 -1.9779630 -1.9778268 -1.9777349 -1.9775033 -1.9772280 -1.9769631 -1.9768912 -1.9765482 -1.9748378 -1.9744550 -1.9732174 -1.9728892 -0.4178381 -0.2629220 -0.1695298 -0.1569737 0.1994572 0.2318663 0.2394117 0.4294961 0.4305498 0.4638595 0.5105868 0.5379769 0.5432227 0.5441782 0.5821765 0.6035149 0.6083647 0.6141722 0.7566936 0.8315312 0.9027227 0.9307647 0.9811951 0.9855986 1.0791962 1.0896379 1.1152961 1.2195992 1.2545584 1.3863039 1.3961335 1.4236981 1.4499869 1.5433151 1.5501758 1.5632457 1.6084295 1.6801276 1.6861586 1.6972063 1.7937665 1.8090952 1.8645933 1.9378829 1.9398903 1.9671805 1.9944921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20080 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252533 -3.2446549 -3.2446493 -3.2397220 -3.2397075 -3.2142420 -3.2142223 -1.9876961 -1.9874171 -1.9839268 -1.9835899 -1.9834283 -1.9833878 -1.9815630 -1.9813426 -1.9779627 -1.9778265 -1.9777350 -1.9775037 -1.9772281 -1.9769642 -1.9768904 -1.9765481 -1.9748372 -1.9744555 -1.9732168 -1.9728898 -0.4176999 -0.2631149 -0.1695026 -0.1570826 0.1992017 0.2324403 0.2389622 0.4295999 0.4308235 0.4642458 0.5106308 0.5380334 0.5432092 0.5441625 0.5821548 0.6034551 0.6083563 0.6141579 0.7568430 0.8317628 0.9022167 0.9307100 0.9810941 0.9856968 1.0788429 1.0895568 1.1155245 1.2189990 1.2546252 1.3853610 1.3956509 1.4232417 1.4499597 1.5436145 1.5503787 1.5636639 1.6085429 1.6804049 1.6864344 1.6967104 1.7936218 1.8099584 1.8650522 1.9384847 1.9408919 1.9679579 1.9950426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20181 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252533 -3.2446548 -3.2446493 -3.2397220 -3.2397075 -3.2142420 -3.2142223 -1.9876957 -1.9874172 -1.9839264 -1.9835904 -1.9834284 -1.9833879 -1.9815625 -1.9813427 -1.9779624 -1.9778263 -1.9777351 -1.9775041 -1.9772282 -1.9769653 -1.9768897 -1.9765480 -1.9748366 -1.9744560 -1.9732162 -1.9728904 -0.4175611 -0.2633091 -0.1694753 -0.1571907 0.1989462 0.2330161 0.2385137 0.4297031 0.4310965 0.4646307 0.5106752 0.5380907 0.5431956 0.5441469 0.5821325 0.6033952 0.6083479 0.6141437 0.7569936 0.8319954 0.9017116 0.9306548 0.9809921 0.9857951 1.0784890 1.0894752 1.1157540 1.2183984 1.2546924 1.3844148 1.3951693 1.4227791 1.4499365 1.5439227 1.5505796 1.5640851 1.6086532 1.6806792 1.6867157 1.6962157 1.7934749 1.8108248 1.8655134 1.9390881 1.9418908 1.9687353 1.9955828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20281 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252533 -3.2446548 -3.2446493 -3.2397220 -3.2397075 -3.2142419 -3.2142223 -1.9876953 -1.9874174 -1.9839260 -1.9835908 -1.9834286 -1.9833881 -1.9815621 -1.9813427 -1.9779622 -1.9778260 -1.9777352 -1.9775045 -1.9772282 -1.9769664 -1.9768889 -1.9765479 -1.9748360 -1.9744566 -1.9732157 -1.9728910 -0.4174215 -0.2635044 -0.1694480 -0.1572982 0.1986909 0.2335936 0.2380660 0.4298055 0.4313688 0.4650142 0.5107201 0.5381488 0.5431820 0.5441312 0.5821097 0.6033350 0.6083396 0.6141293 0.7571454 0.8322290 0.9012074 0.9305991 0.9808890 0.9858934 1.0781345 1.0893933 1.1159847 1.2177976 1.2547599 1.3834655 1.3946888 1.4223105 1.4499171 1.5442397 1.5507783 1.5645093 1.6087604 1.6809505 1.6870025 1.6957223 1.7933259 1.8116945 1.8659769 1.9396931 1.9428871 1.9695125 1.9961122 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20382 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252533 -3.2446548 -3.2446493 -3.2397220 -3.2397075 -3.2142419 -3.2142223 -1.9876949 -1.9874176 -1.9839256 -1.9835913 -1.9834287 -1.9833882 -1.9815616 -1.9813428 -1.9779619 -1.9778258 -1.9777353 -1.9775049 -1.9772283 -1.9769675 -1.9768881 -1.9765477 -1.9748355 -1.9744571 -1.9732151 -1.9728916 -0.4172813 -0.2637008 -0.1694206 -0.1574050 0.1984357 0.2341729 0.2376193 0.4299072 0.4316404 0.4653963 0.5107655 0.5382077 0.5431685 0.5441155 0.5820862 0.6032748 0.6083313 0.6141149 0.7572985 0.8324636 0.9007043 0.9305429 0.9807848 0.9859918 1.0777794 1.0893109 1.1162166 1.2171965 1.2548278 1.3825133 1.3942093 1.4218359 1.4499016 1.5445652 1.5509747 1.5649362 1.6088646 1.6812190 1.6872948 1.6952300 1.7931748 1.8125673 1.8664427 1.9402998 1.9438804 1.9702897 1.9966302 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20482 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252533 -3.2446548 -3.2446493 -3.2397220 -3.2397075 -3.2142419 -3.2142223 -1.9876946 -1.9874177 -1.9839252 -1.9835917 -1.9834288 -1.9833883 -1.9815611 -1.9813429 -1.9779617 -1.9778255 -1.9777354 -1.9775053 -1.9772283 -1.9769686 -1.9768873 -1.9765476 -1.9748349 -1.9744577 -1.9732145 -1.9728922 -0.4171404 -0.2638985 -0.1693932 -0.1575111 0.1981806 0.2347539 0.2371735 0.4300083 0.4319113 0.4657768 0.5108113 0.5382676 0.5431548 0.5440998 0.5820620 0.6032143 0.6083230 0.6141005 0.7574529 0.8326991 0.9002021 0.9304861 0.9806795 0.9860903 1.0774239 1.0892281 1.1164496 1.2165953 1.2548960 1.3815583 1.3937309 1.4213555 1.4498897 1.5448992 1.5511690 1.5653660 1.6089656 1.6814846 1.6875927 1.6947389 1.7930217 1.8134431 1.8669109 1.9409080 1.9448708 1.9710668 1.9971363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20582 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252533 -3.2446548 -3.2446493 -3.2397219 -3.2397076 -3.2142419 -3.2142224 -1.9876942 -1.9874179 -1.9839248 -1.9835922 -1.9834290 -1.9833884 -1.9815606 -1.9813430 -1.9779614 -1.9778253 -1.9777355 -1.9775057 -1.9772284 -1.9769697 -1.9768865 -1.9765475 -1.9748343 -1.9744582 -1.9732139 -1.9728928 -0.4169989 -0.2640974 -0.1693658 -0.1576165 0.1979257 0.2353366 0.2367287 0.4301088 0.4321814 0.4661558 0.5108575 0.5383283 0.5431412 0.5440840 0.5820373 0.6031537 0.6083148 0.6140860 0.7576084 0.8329356 0.8997010 0.9304288 0.9805731 0.9861887 1.0770678 1.0891449 1.1166839 1.2159939 1.2549646 1.3806007 1.3932536 1.4208695 1.4498813 1.5452414 1.5513610 1.5657987 1.6090635 1.6817476 1.6878960 1.6942491 1.7928667 1.8143219 1.8673813 1.9415179 1.9458580 1.9718438 1.9976298 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20683 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252533 -3.2446548 -3.2446493 -3.2397219 -3.2397076 -3.2142419 -3.2142224 -1.9876938 -1.9874181 -1.9839244 -1.9835926 -1.9834291 -1.9833886 -1.9815602 -1.9813431 -1.9779611 -1.9778250 -1.9777356 -1.9775061 -1.9772284 -1.9769707 -1.9768857 -1.9765474 -1.9748337 -1.9744588 -1.9732133 -1.9728933 -0.4168567 -0.2642974 -0.1693383 -0.1577212 0.1976710 0.2359210 0.2362848 0.4302088 0.4324508 0.4665332 0.5109042 0.5383898 0.5431276 0.5440682 0.5820119 0.6030929 0.6083066 0.6140715 0.7577653 0.8331731 0.8992010 0.9303710 0.9804656 0.9862872 1.0767112 1.0890613 1.1169193 1.2153924 1.2550335 1.3796406 1.3927773 1.4203778 1.4498764 1.5455919 1.5515508 1.5662340 1.6091583 1.6820080 1.6882048 1.6937604 1.7927098 1.8152035 1.8678541 1.9421294 1.9468420 1.9726206 1.9981102 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20783 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252533 -3.2446548 -3.2446493 -3.2397219 -3.2397076 -3.2142419 -3.2142224 -1.9876934 -1.9874183 -1.9839240 -1.9835931 -1.9834292 -1.9833887 -1.9815597 -1.9813432 -1.9779609 -1.9778248 -1.9777357 -1.9775065 -1.9772285 -1.9769718 -1.9768850 -1.9765472 -1.9748331 -1.9744593 -1.9732127 -1.9728939 -0.4167138 -0.2644986 -0.1693108 -0.1578252 0.1974164 0.2358419 0.2365071 0.4303081 0.4327193 0.4669089 0.5109514 0.5384523 0.5431139 0.5440523 0.5819859 0.6030320 0.6082985 0.6140569 0.7579234 0.8334116 0.8987021 0.9303127 0.9803570 0.9863857 1.0763541 1.0889772 1.1171558 1.2147909 1.2551028 1.3786781 1.3923020 1.4198806 1.4498749 1.5459502 1.5517383 1.5666722 1.6092500 1.6822660 1.6885191 1.6932730 1.7925510 1.8160879 1.8683293 1.9427424 1.9478225 1.9733974 1.9985768 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20884 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252534 -3.2446548 -3.2446493 -3.2397219 -3.2397076 -3.2142418 -3.2142224 -1.9876930 -1.9874184 -1.9839236 -1.9835936 -1.9834294 -1.9833888 -1.9815592 -1.9813432 -1.9779606 -1.9778245 -1.9777358 -1.9775069 -1.9772286 -1.9769729 -1.9768842 -1.9765471 -1.9748325 -1.9744599 -1.9732121 -1.9728945 -0.4165702 -0.2647010 -0.1692832 -0.1579285 0.1971621 0.2354000 0.2370948 0.4304069 0.4329871 0.4672830 0.5109991 0.5385156 0.5431002 0.5440364 0.5819592 0.6029709 0.6082904 0.6140423 0.7580828 0.8336510 0.8982044 0.9302538 0.9802472 0.9864842 1.0759965 1.0888928 1.1173936 1.2141894 1.2551724 1.3777133 1.3918278 1.4193781 1.4498766 1.5463164 1.5519235 1.5671130 1.6093387 1.6825216 1.6888389 1.6927868 1.7923903 1.8169749 1.8688068 1.9433570 1.9487994 1.9741740 1.9990291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20984 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252534 -3.2446548 -3.2446494 -3.2397219 -3.2397076 -3.2142418 -3.2142224 -1.9876926 -1.9874186 -1.9839232 -1.9835940 -1.9834295 -1.9833889 -1.9815587 -1.9813433 -1.9779603 -1.9778243 -1.9777359 -1.9775073 -1.9772286 -1.9769740 -1.9768834 -1.9765470 -1.9748319 -1.9744604 -1.9732115 -1.9728951 -0.4164260 -0.2649046 -0.1692556 -0.1580310 0.1969080 0.2349590 0.2376842 0.4305052 0.4332541 0.4676552 0.5110472 0.5385798 0.5430865 0.5440205 0.5819318 0.6029097 0.6082824 0.6140276 0.7582435 0.8338914 0.8977078 0.9301944 0.9801362 0.9865826 1.0756385 1.0888079 1.1176325 1.2135878 1.2552424 1.3767465 1.3913547 1.4188703 1.4498815 1.5466902 1.5521066 1.5675565 1.6094243 1.6827750 1.6891641 1.6923018 1.7922279 1.8178646 1.8692868 1.9439732 1.9497726 1.9749504 1.9994664 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.21084 0.00000 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252534 -3.2446548 -3.2446494 -3.2397219 -3.2397077 -3.2142418 -3.2142225 -1.9876922 -1.9874188 -1.9839228 -1.9835945 -1.9834296 -1.9833890 -1.9815582 -1.9813434 -1.9779601 -1.9778240 -1.9777360 -1.9775077 -1.9772287 -1.9769751 -1.9768826 -1.9765469 -1.9748313 -1.9744610 -1.9732109 -1.9728957 -0.4162811 -0.2651093 -0.1692279 -0.1581328 0.1966541 0.2345189 0.2382752 0.4306030 0.4335202 0.4680256 0.5110958 0.5386450 0.5430727 0.5440046 0.5819037 0.6028483 0.6082744 0.6140129 0.7584055 0.8341327 0.8972125 0.9301344 0.9800241 0.9866810 1.0752800 1.0887226 1.1178726 1.2129863 1.2553128 1.3757776 1.3908825 1.4183574 1.4498894 1.5470713 1.5522875 1.5680027 1.6095068 1.6830263 1.6894948 1.6918180 1.7920637 1.8187567 1.8697692 1.9445910 1.9507420 1.9757267 1.9998881 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.21185 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252534 -3.2446551 -3.2446495 -3.2397219 -3.2397078 -3.2142418 -3.2142225 -1.9876929 -1.9874190 -1.9839360 -1.9836040 -1.9834299 -1.9833892 -1.9815606 -1.9813975 -1.9779683 -1.9778238 -1.9777445 -1.9775285 -1.9772316 -1.9769811 -1.9768853 -1.9765513 -1.9748316 -1.9745016 -1.9732105 -1.9728972 -0.4161357 -0.2653152 -0.1692003 -0.1582340 0.1964004 0.2340791 0.2388678 0.4307001 0.4337853 0.4683936 0.5111448 0.5387107 0.5430518 0.5439885 0.5818748 0.6027867 0.6082664 0.6139973 0.7585686 0.8343751 0.8967168 0.9300739 0.9799094 0.9867792 1.0749207 1.0886369 1.1181139 1.2123849 1.2553834 1.3748069 1.3904114 1.4178392 1.4499002 1.5474594 1.5524664 1.5684515 1.6095864 1.6832739 1.6898307 1.6913354 1.7918976 1.8196510 1.8702530 1.9452103 1.9517068 1.9765016 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.21285 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252534 -3.2446551 -3.2446495 -3.2397219 -3.2397079 -3.2142418 -3.2142225 -1.9876925 -1.9874192 -1.9839357 -1.9836044 -1.9834300 -1.9833893 -1.9815601 -1.9813977 -1.9779680 -1.9778235 -1.9777446 -1.9775290 -1.9772316 -1.9769822 -1.9768845 -1.9765512 -1.9748311 -1.9745022 -1.9732099 -1.9728978 -0.4159895 -0.2655223 -0.1691725 -0.1583343 0.1961470 0.2336410 0.2394620 0.4307969 0.4340497 0.4687603 0.5111944 0.5387777 0.5430381 0.5439725 0.5818454 0.6027250 0.6082585 0.6139825 0.7587332 0.8346183 0.8962240 0.9300128 0.9797949 0.9868775 1.0745614 1.0885508 1.1183564 1.2117837 1.2554544 1.3738344 1.3899413 1.4173164 1.4499141 1.5478546 1.5526433 1.5689029 1.6096629 1.6835212 1.6901722 1.6908540 1.7917300 1.8205477 1.8707403 1.9458311 1.9526680 1.9772775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.21386 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252534 -3.2446551 -3.2446495 -3.2397219 -3.2397079 -3.2142418 -3.2142225 -1.9876921 -1.9874193 -1.9839353 -1.9836049 -1.9834301 -1.9833894 -1.9815596 -1.9813980 -1.9779677 -1.9778233 -1.9777447 -1.9775295 -1.9772316 -1.9769833 -1.9768837 -1.9765511 -1.9748305 -1.9745028 -1.9732093 -1.9728984 -0.4158426 -0.2657305 -0.1691448 -0.1584339 0.1958938 0.2332039 0.2400578 0.4308934 0.4343132 0.4691251 0.5112444 0.5388457 0.5430242 0.5439565 0.5818153 0.6026632 0.6082506 0.6139676 0.7588991 0.8348626 0.8957325 0.9299513 0.9796793 0.9869758 1.0742017 1.0884643 1.1186000 1.2111827 1.2555258 1.3728603 1.3894722 1.4167887 1.4499309 1.5482562 1.5528184 1.5693569 1.6097364 1.6837666 1.6903739 1.6905191 1.7915608 1.8214466 1.8712303 1.9464535 1.9536248 1.9780533 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.21486 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252534 -3.2446551 -3.2446495 -3.2397219 -3.2397079 -3.2142418 -3.2142225 -1.9876917 -1.9874195 -1.9839349 -1.9836053 -1.9834303 -1.9833895 -1.9815591 -1.9813983 -1.9779675 -1.9778230 -1.9777449 -1.9775299 -1.9772317 -1.9769844 -1.9768829 -1.9765510 -1.9748299 -1.9745034 -1.9732087 -1.9728990 -0.4156950 -0.2659399 -0.1691170 -0.1585328 0.1956410 0.2327678 0.2406552 0.4309894 0.4345758 0.4694878 0.5112949 0.5389146 0.5430104 0.5439404 0.5817844 0.6026012 0.6082428 0.6139527 0.7590662 0.8351077 0.8952424 0.9298891 0.9795624 0.9870740 1.0738417 1.0883774 1.1188448 1.2105819 1.2555975 1.3718847 1.3890042 1.4162564 1.4499504 1.5486640 1.5529919 1.5698135 1.6098070 1.6840103 1.6898950 1.6908713 1.7913900 1.8223475 1.8717228 1.9470774 1.9545772 1.9788289 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.21586 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252534 -3.2446551 -3.2446495 -3.2397219 -3.2397079 -3.2142417 -3.2142226 -1.9876913 -1.9874197 -1.9839346 -1.9836057 -1.9834304 -1.9833897 -1.9815586 -1.9813986 -1.9779672 -1.9778227 -1.9777450 -1.9775304 -1.9772317 -1.9769855 -1.9768821 -1.9765509 -1.9748293 -1.9745041 -1.9732081 -1.9728996 -0.4155469 -0.2661505 -0.1690891 -0.1586310 0.1953884 0.2323326 0.2412541 0.4310850 0.4348376 0.4698485 0.5113459 0.5389845 0.5429966 0.5439243 0.5817528 0.6025390 0.6082351 0.6139378 0.7592347 0.8353539 0.8947537 0.9298264 0.9794443 0.9871720 1.0734813 1.0882901 1.1190908 1.2099813 1.2556696 1.3709076 1.3885371 1.4157195 1.4499726 1.5490775 1.5531642 1.5702725 1.6098746 1.6842524 1.6894173 1.6912289 1.7912176 1.8232503 1.8722180 1.9477028 1.9555250 1.9796043 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.21687 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252534 -3.2446551 -3.2446495 -3.2397218 -3.2397079 -3.2142417 -3.2142226 -1.9876909 -1.9874199 -1.9839342 -1.9836062 -1.9834305 -1.9833898 -1.9815581 -1.9813988 -1.9779669 -1.9778225 -1.9777451 -1.9775309 -1.9772317 -1.9769865 -1.9768813 -1.9765509 -1.9748287 -1.9745047 -1.9732075 -1.9729002 -0.4153980 -0.2663622 -0.1690613 -0.1587284 0.1951361 0.2318985 0.2418546 0.4311802 0.4350983 0.4702071 0.5113974 0.5390554 0.5429827 0.5439082 0.5817205 0.6024767 0.6082274 0.6139228 0.7594045 0.8356009 0.8942664 0.9297631 0.9793251 0.9872700 1.0731206 1.0882023 1.1193379 1.2093810 1.2557420 1.3699291 1.3880711 1.4151781 1.4499975 1.5494963 1.5533355 1.5707341 1.6099393 1.6844930 1.6889409 1.6915919 1.7910437 1.8241550 1.8727158 1.9483297 1.9564681 1.9803794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.21787 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252535 -3.2446551 -3.2446495 -3.2397218 -3.2397080 -3.2142417 -3.2142226 -1.9876904 -1.9874200 -1.9839338 -1.9836066 -1.9834306 -1.9833899 -1.9815576 -1.9813991 -1.9779667 -1.9778222 -1.9777452 -1.9775313 -1.9772317 -1.9769876 -1.9768805 -1.9765508 -1.9748281 -1.9745053 -1.9732069 -1.9729008 -0.4152485 -0.2665750 -0.1690334 -0.1588250 0.1948841 0.2314653 0.2424567 0.4312751 0.4353582 0.4705636 0.5114494 0.5391272 0.5429689 0.5438921 0.5816875 0.6024143 0.6082197 0.6139077 0.7595756 0.8358490 0.8937805 0.9296993 0.9792045 0.9873679 1.0727596 1.0881142 1.1195863 1.2087811 1.2558148 1.3689494 1.3876060 1.4146324 1.4500250 1.5499194 1.5535064 1.5711982 1.6100010 1.6847321 1.6884656 1.6919601 1.7908682 1.8250613 1.8732164 1.9489581 1.9574062 1.9811544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.21888 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252535 -3.2446551 -3.2446495 -3.2397218 -3.2397080 -3.2142417 -3.2142226 -1.9876900 -1.9874202 -1.9839334 -1.9836071 -1.9834308 -1.9833900 -1.9815571 -1.9813994 -1.9779664 -1.9778220 -1.9777453 -1.9775318 -1.9772317 -1.9769887 -1.9768796 -1.9765507 -1.9748274 -1.9745059 -1.9732063 -1.9729014 -0.4150983 -0.2667890 -0.1690054 -0.1589209 0.1946324 0.2310331 0.2430602 0.4313697 0.4356171 0.4709179 0.5115019 0.5392001 0.5429550 0.5438759 0.5816537 0.6023517 0.6082121 0.6138926 0.7597481 0.8360979 0.8932962 0.9296349 0.9790828 0.9874656 1.0723984 1.0880256 1.1198358 1.2081816 1.2558879 1.3679686 1.3871420 1.4140824 1.4500550 1.5503462 1.5536777 1.5716647 1.6100599 1.6849699 1.6879916 1.6923336 1.7906914 1.8259691 1.8737197 1.9495880 1.9583392 1.9819291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.21988 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252535 -3.2446551 -3.2446496 -3.2397218 -3.2397080 -3.2142417 -3.2142226 -1.9876896 -1.9874204 -1.9839330 -1.9836075 -1.9834309 -1.9833901 -1.9815566 -1.9813997 -1.9779661 -1.9778217 -1.9777454 -1.9775323 -1.9772317 -1.9769898 -1.9768788 -1.9765506 -1.9748268 -1.9745066 -1.9732057 -1.9729020 -0.4149474 -0.2670042 -0.1689775 -0.1590160 0.1943811 0.2306020 0.2436653 0.4314639 0.4358750 0.4712700 0.5115549 0.5392739 0.5429411 0.5438597 0.5816191 0.6022889 0.6082045 0.6138775 0.7599219 0.8363479 0.8928133 0.9295700 0.9789597 0.9875632 1.0720368 1.0879366 1.1200864 1.2075825 1.2559614 1.3669867 1.3866789 1.4135283 1.4500875 1.5507754 1.5538504 1.5721337 1.6101159 1.6852065 1.6875188 1.6927124 1.7905130 1.8268784 1.8742260 1.9502193 1.9592671 1.9827036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.22088 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252535 -3.2446551 -3.2446496 -3.2397218 -3.2397080 -3.2142417 -3.2142227 -1.9876892 -1.9874206 -1.9839327 -1.9836080 -1.9834310 -1.9833903 -1.9815561 -1.9813999 -1.9779658 -1.9778214 -1.9777455 -1.9775327 -1.9772317 -1.9769909 -1.9768780 -1.9765505 -1.9748262 -1.9745072 -1.9732051 -1.9729026 -0.4147959 -0.2672205 -0.1689495 -0.1591104 0.1941301 0.2301718 0.2442718 0.4315577 0.4361319 0.4716199 0.5116084 0.5393488 0.5429272 0.5438435 0.5815838 0.6022261 0.6081970 0.6138623 0.7600970 0.8365987 0.8923320 0.9295045 0.9788354 0.9876607 1.0716750 1.0878473 1.1203383 1.2069838 1.2560352 1.3660038 1.3862168 1.4129701 1.4501223 1.5512053 1.5540260 1.5726051 1.6101691 1.6854419 1.6870473 1.6930964 1.7903333 1.8277890 1.8747351 1.9508521 1.9601895 1.9834778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.22189 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252535 -3.2446551 -3.2446496 -3.2397218 -3.2397081 -3.2142416 -3.2142227 -1.9876888 -1.9874207 -1.9839323 -1.9836084 -1.9834311 -1.9833904 -1.9815556 -1.9814002 -1.9779656 -1.9778212 -1.9777456 -1.9775332 -1.9772317 -1.9769919 -1.9768772 -1.9765504 -1.9748256 -1.9745078 -1.9732044 -1.9729032 -0.4146437 -0.2674379 -0.1689215 -0.1592040 0.1938794 0.2297427 0.2448799 0.4316513 0.4363879 0.4719675 0.5116624 0.5394247 0.5429132 0.5438273 0.5815476 0.6021630 0.6081896 0.6138471 0.7602735 0.8368505 0.8918523 0.9294384 0.9787099 0.9877579 1.0713130 1.0877575 1.1205913 1.2063857 1.2561093 1.3650200 1.3857556 1.4124080 1.4501595 1.5516338 1.5542067 1.5730788 1.6102195 1.6856762 1.6865770 1.6934856 1.7901522 1.8287008 1.8752471 1.9514864 1.9611064 1.9842517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.22289 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252535 -3.2446550 -3.2446496 -3.2397218 -3.2397081 -3.2142416 -3.2142227 -1.9876884 -1.9874209 -1.9839319 -1.9836089 -1.9834313 -1.9833905 -1.9815551 -1.9814005 -1.9779653 -1.9778209 -1.9777457 -1.9775337 -1.9772317 -1.9769930 -1.9768764 -1.9765504 -1.9748250 -1.9745084 -1.9732038 -1.9729038 -0.4144909 -0.2676564 -0.1688935 -0.1592968 0.1936291 0.2293145 0.2454894 0.4317446 0.4366428 0.4723127 0.5117169 0.5395016 0.5428993 0.5438110 0.5815107 0.6020999 0.6081822 0.6138318 0.7604513 0.8371032 0.8913743 0.9293717 0.9785830 0.9878550 1.0709508 1.0876673 1.1208455 1.2057881 1.2561838 1.3640353 1.3852955 1.4118421 1.4501991 1.5520574 1.5543954 1.5735550 1.6102671 1.6859097 1.6861079 1.6938799 1.7899697 1.8296136 1.8757623 1.9521222 1.9620176 1.9850254 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.22390 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252535 -3.2446550 -3.2446496 -3.2397217 -3.2397081 -3.2142416 -3.2142227 -1.9876880 -1.9874211 -1.9839315 -1.9836093 -1.9834314 -1.9833906 -1.9815546 -1.9814008 -1.9779650 -1.9778206 -1.9777458 -1.9775341 -1.9772317 -1.9769941 -1.9768756 -1.9765503 -1.9748244 -1.9745091 -1.9732032 -1.9729044 -0.4143374 -0.2678761 -0.1688654 -0.1593889 0.1933792 0.2288874 0.2461003 0.4318376 0.4368967 0.4726556 0.5117719 0.5395796 0.5428853 0.5437947 0.5814730 0.6020366 0.6081748 0.6138165 0.7606305 0.8373569 0.8908978 0.9293044 0.9784549 0.9879519 1.0705884 1.0875766 1.1211009 1.2051911 1.2562586 1.3630499 1.3848363 1.4112724 1.4502409 1.5524718 1.5545968 1.5740335 1.6103120 1.6856401 1.6861422 1.6942794 1.7897859 1.8305272 1.8762805 1.9527593 1.9629230 1.9857988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.22490 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252535 -3.2446552 -3.2446497 -3.2397218 -3.2397087 -3.2142417 -3.2142236 -1.9876940 -1.9874397 -1.9839407 -1.9836167 -1.9834377 -1.9833934 -1.9815630 -1.9814173 -1.9779717 -1.9778464 -1.9777460 -1.9775420 -1.9772441 -1.9770114 -1.9768755 -1.9765906 -1.9748241 -1.9745105 -1.9732078 -1.9729263 -0.4141833 -0.2680969 -0.1688373 -0.1594803 0.1931289 0.2284612 0.2467128 0.4319293 0.4371481 0.4729961 0.5118267 0.5396584 0.5428695 0.5437767 0.5814345 0.6019731 0.6081658 0.6138009 0.7608003 0.8376113 0.8904231 0.9292366 0.9783227 0.9880484 1.0702246 1.0874852 1.1213571 1.2045945 1.2563338 1.3620639 1.3843777 1.4106988 1.4502848 1.5528703 1.5548162 1.5745139 1.6103541 1.6851729 1.6863736 1.6946839 1.7896007 1.8314414 1.8768015 1.9533979 1.9638210 1.9865712 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.22590 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252535 -3.2446552 -3.2446497 -3.2397218 -3.2397087 -3.2142417 -3.2142237 -1.9876936 -1.9874399 -1.9839404 -1.9836172 -1.9834378 -1.9833935 -1.9815625 -1.9814176 -1.9779714 -1.9778462 -1.9777461 -1.9775425 -1.9772441 -1.9770125 -1.9768747 -1.9765905 -1.9748235 -1.9745111 -1.9732072 -1.9729270 -0.4140285 -0.2683188 -0.1688092 -0.1595708 0.1928798 0.2280362 0.2473266 0.4320218 0.4373999 0.4733341 0.5118828 0.5397385 0.5428555 0.5437603 0.5813951 0.6019095 0.6081586 0.6137855 0.7609823 0.8378668 0.8899501 0.9291682 0.9781919 0.9881448 1.0698619 1.0873938 1.1216149 1.2039987 1.2564093 1.3610772 1.3839204 1.4101220 1.4503309 1.5532454 1.5550628 1.5749970 1.6103936 1.6847075 1.6866047 1.6950936 1.7894143 1.8323564 1.8773262 1.9540379 1.9647141 1.9873439 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.22691 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252535 -3.2446552 -3.2446497 -3.2397218 -3.2397087 -3.2142416 -3.2142237 -1.9876932 -1.9874401 -1.9839400 -1.9836177 -1.9834380 -1.9833936 -1.9815620 -1.9814179 -1.9779712 -1.9778460 -1.9777462 -1.9775430 -1.9772442 -1.9770137 -1.9768738 -1.9765904 -1.9748229 -1.9745117 -1.9732066 -1.9729277 -0.4138730 -0.2685419 -0.1687811 -0.1596605 0.1926310 0.2276121 0.2479419 0.4321141 0.4376506 0.4736696 0.5119393 0.5398197 0.5428416 0.5437440 0.5813549 0.6018458 0.6081514 0.6137700 0.7611656 0.8381233 0.8894788 0.9290992 0.9780598 0.9882410 1.0694991 1.0873020 1.1218737 1.2034037 1.2564851 1.3600900 1.3834640 1.4095418 1.4503792 1.5535882 1.5553446 1.5754825 1.6104304 1.6842434 1.6868352 1.6955083 1.7892267 1.8332719 1.8778542 1.9546794 1.9656009 1.9881164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.22791 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252536 -3.2446552 -3.2446497 -3.2397218 -3.2397088 -3.2142416 -3.2142237 -1.9876927 -1.9874402 -1.9839396 -1.9836181 -1.9834381 -1.9833937 -1.9815614 -1.9814182 -1.9779709 -1.9778458 -1.9777463 -1.9775435 -1.9772442 -1.9770148 -1.9768730 -1.9765903 -1.9748222 -1.9745124 -1.9732059 -1.9729285 -0.4137169 -0.2687660 -0.1687530 -0.1597495 0.1923826 0.2271890 0.2485586 0.4322061 0.4379002 0.4740026 0.5119964 0.5399019 0.5428276 0.5437276 0.5813139 0.6017820 0.6081443 0.6137545 0.7613503 0.8383806 0.8890093 0.9290296 0.9779263 0.9883370 1.0691361 1.0872097 1.1221338 1.2028093 1.2565613 1.3591023 1.3830086 1.4089582 1.4504296 1.5538921 1.5556678 1.5759702 1.6104646 1.6837806 1.6870652 1.6959280 1.7890379 1.8341878 1.8783857 1.9553222 1.9664811 1.9888884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.22892 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252536 -3.2446552 -3.2446497 -3.2397217 -3.2397088 -3.2142416 -3.2142237 -1.9876923 -1.9874404 -1.9839393 -1.9836186 -1.9834383 -1.9833939 -1.9815609 -1.9814185 -1.9779706 -1.9778455 -1.9777464 -1.9775440 -1.9772443 -1.9770159 -1.9768722 -1.9765902 -1.9748216 -1.9745130 -1.9732053 -1.9729292 -0.4135601 -0.2689913 -0.1687248 -0.1598377 0.1921347 0.2267670 0.2491768 0.4322978 0.4381487 0.4743331 0.5120539 0.5399853 0.5428136 0.5437112 0.5812720 0.6017180 0.6081372 0.6137390 0.7615364 0.8386389 0.8885416 0.9289594 0.9777915 0.9884326 1.0687731 1.0871170 1.1223950 1.2022158 1.2566378 1.3581142 1.3825540 1.4083714 1.4504820 1.5541555 1.5560341 1.5764602 1.6104962 1.6833190 1.6872948 1.6963527 1.7888479 1.8351037 1.8789206 1.9559665 1.9673546 1.9896602 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.22992 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252536 -3.2446551 -3.2446497 -3.2397217 -3.2397088 -3.2142416 -3.2142237 -1.9876918 -1.9874406 -1.9839389 -1.9836191 -1.9834384 -1.9833940 -1.9815604 -1.9814187 -1.9779703 -1.9778453 -1.9777466 -1.9775445 -1.9772443 -1.9770170 -1.9768713 -1.9765901 -1.9748210 -1.9745136 -1.9732047 -1.9729299 -0.4134027 -0.2692176 -0.1686967 -0.1599251 0.1918872 0.2263461 0.2497963 0.4323894 0.4383961 0.4746610 0.5121120 0.5400697 0.5427996 0.5436948 0.5812292 0.6016539 0.6081302 0.6137234 0.7617239 0.8388982 0.8880758 0.9288886 0.9776553 0.9885280 1.0684101 1.0870240 1.1226574 1.2016230 1.2567146 1.3571258 1.3821004 1.4077814 1.4505364 1.5543819 1.5564398 1.5769524 1.6105253 1.6828586 1.6875241 1.6967823 1.7886567 1.8360197 1.8794592 1.9566121 1.9682213 1.9904315 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.23092 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252536 -3.2446551 -3.2446497 -3.2397217 -3.2397088 -3.2142415 -3.2142238 -1.9876914 -1.9874408 -1.9839385 -1.9836196 -1.9834386 -1.9833941 -1.9815599 -1.9814190 -1.9779700 -1.9778451 -1.9777467 -1.9775450 -1.9772444 -1.9770182 -1.9768705 -1.9765900 -1.9748203 -1.9745143 -1.9732040 -1.9729306 -0.4132446 -0.2694451 -0.1686685 -0.1600117 0.1916401 0.2259261 0.2504172 0.4324808 0.4386424 0.4749862 0.5121707 0.5401553 0.5427855 0.5436784 0.5811856 0.6015897 0.6081232 0.6137078 0.7619128 0.8391583 0.8876119 0.9288172 0.9775177 0.9886230 1.0680470 1.0869305 1.1229210 1.2010311 1.2567918 1.3561372 1.3816477 1.4071884 1.4505928 1.5545779 1.5568783 1.5774468 1.6105519 1.6823995 1.6877531 1.6972169 1.7884643 1.8369355 1.8800015 1.9572592 1.9690810 1.9912025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.23193 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252536 -3.2446551 -3.2446497 -3.2397217 -3.2397088 -3.2142415 -3.2142238 -1.9876909 -1.9874409 -1.9839382 -1.9836201 -1.9834387 -1.9833942 -1.9815594 -1.9814193 -1.9779698 -1.9778449 -1.9777468 -1.9775455 -1.9772444 -1.9770193 -1.9768696 -1.9765899 -1.9748197 -1.9745149 -1.9732034 -1.9729313 -0.4130858 -0.2696736 -0.1686403 -0.1600975 0.1913934 0.2255073 0.2510394 0.4325720 0.4388875 0.4753088 0.5122298 0.5402419 0.5427715 0.5436619 0.5811411 0.6015253 0.6081163 0.6136921 0.7621031 0.8394194 0.8871498 0.9287452 0.9773787 0.9887177 1.0676839 1.0868366 1.1231857 1.2004401 1.2568693 1.3551483 1.3811958 1.4065924 1.4506512 1.5547500 1.5573428 1.5779435 1.6105759 1.6819416 1.6879819 1.6976563 1.7882708 1.8378510 1.8805476 1.9579076 1.9699334 1.9919731 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.23293 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252536 -3.2446551 -3.2446497 -3.2397217 -3.2397089 -3.2142415 -3.2142238 -1.9876905 -1.9874411 -1.9839378 -1.9836206 -1.9834388 -1.9833943 -1.9815589 -1.9814196 -1.9779695 -1.9778447 -1.9777469 -1.9775460 -1.9772444 -1.9770204 -1.9768688 -1.9765898 -1.9748191 -1.9745155 -1.9732028 -1.9729321 -0.4129264 -0.2699032 -0.1686121 -0.1601826 0.1911472 0.2250894 0.2516630 0.4326630 0.4391315 0.4756287 0.5122895 0.5403297 0.5427575 0.5436455 0.5810957 0.6014608 0.6081095 0.6136765 0.7622948 0.8396813 0.8866897 0.9286726 0.9772384 0.9888121 1.0673208 1.0867423 1.1234517 1.1998500 1.2569471 1.3541592 1.3807449 1.4059936 1.4507114 1.5549037 1.5578277 1.5784423 1.6105975 1.6814850 1.6882107 1.6981005 1.7880763 1.8387660 1.8810976 1.9585573 1.9707785 1.9927432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.23394 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252536 -3.2446551 -3.2446497 -3.2397217 -3.2397089 -3.2142415 -3.2142238 -1.9876901 -1.9874413 -1.9839374 -1.9836211 -1.9834390 -1.9833945 -1.9815584 -1.9814199 -1.9779692 -1.9778445 -1.9777470 -1.9775465 -1.9772445 -1.9770215 -1.9768679 -1.9765897 -1.9748184 -1.9745162 -1.9732021 -1.9729328 -0.4127663 -0.2701340 -0.1685839 -0.1602668 0.1909015 0.2246726 0.2522880 0.4327539 0.4393744 0.4759459 0.5123497 0.5404186 0.5427435 0.5436290 0.5810494 0.6013962 0.6081027 0.6136607 0.7624879 0.8399442 0.8862316 0.9285993 0.9770966 0.9889061 1.0669577 1.0866476 1.1237187 1.1992608 1.2570252 1.3531701 1.3802948 1.4053920 1.4507735 1.5550432 1.5583287 1.5789433 1.6106167 1.6810297 1.6884394 1.6985496 1.7878806 1.8396804 1.8816516 1.9592084 1.9716160 1.9935130 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.23494 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252536 -3.2446551 -3.2446497 -3.2397216 -3.2397089 -3.2142415 -3.2142239 -1.9876896 -1.9874414 -1.9839370 -1.9836216 -1.9834391 -1.9833946 -1.9815578 -1.9814201 -1.9779689 -1.9778443 -1.9777471 -1.9775470 -1.9772445 -1.9770226 -1.9768671 -1.9765896 -1.9748178 -1.9745168 -1.9732015 -1.9729335 -0.4126056 -0.2703658 -0.1685556 -0.1603503 0.1906562 0.2242569 0.2529143 0.4328445 0.4396160 0.4762603 0.5124105 0.5405087 0.5427294 0.5436125 0.5810021 0.6013314 0.6080960 0.6136449 0.7626825 0.8402080 0.8857755 0.9285255 0.9769534 0.9889998 1.0665947 1.0865524 1.1239870 1.1986727 1.2571037 1.3521809 1.3798456 1.4047877 1.4508374 1.5551713 1.5588429 1.5794465 1.6106336 1.6805756 1.6886682 1.6990034 1.7876839 1.8405939 1.8822097 1.9598609 1.9724458 1.9942823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.23594 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252536 -3.2446551 -3.2446498 -3.2397216 -3.2397089 -3.2142414 -3.2142239 -1.9876892 -1.9874416 -1.9839366 -1.9836221 -1.9834393 -1.9833947 -1.9815573 -1.9814204 -1.9779686 -1.9778440 -1.9777472 -1.9775475 -1.9772446 -1.9770238 -1.9768662 -1.9765896 -1.9748171 -1.9745174 -1.9732008 -1.9729342 -0.4124442 -0.2705986 -0.1685274 -0.1604329 0.1904114 0.2238422 0.2535420 0.4329350 0.4398565 0.4765719 0.5124717 0.5405999 0.5427154 0.5435960 0.5809540 0.6012666 0.6080893 0.6136291 0.7628784 0.8404727 0.8853215 0.9284511 0.9768088 0.9890930 1.0662318 1.0864569 1.1242564 1.1980855 1.2571824 1.3511917 1.3793973 1.4041808 1.4509032 1.5552901 1.5593682 1.5799518 1.6106481 1.6801228 1.6888972 1.6994619 1.7874861 1.8415064 1.8827721 1.9605147 1.9732677 1.9950511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.23695 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252536 -3.2446551 -3.2446498 -3.2397216 -3.2397090 -3.2142414 -3.2142239 -1.9876887 -1.9874418 -1.9839363 -1.9836226 -1.9834394 -1.9833948 -1.9815568 -1.9814207 -1.9779683 -1.9778438 -1.9777473 -1.9775480 -1.9772446 -1.9770249 -1.9768654 -1.9765895 -1.9748165 -1.9745181 -1.9732002 -1.9729350 -0.4122822 -0.2708326 -0.1684992 -0.1605148 0.1901671 0.2234286 0.2541709 0.4330254 0.4400957 0.4768807 0.5125336 0.5406922 0.5427013 0.5435795 0.5809049 0.6012016 0.6080827 0.6136133 0.7630758 0.8407383 0.8848695 0.9283760 0.9766627 0.9891858 1.0658690 1.0863610 1.1245270 1.1974995 1.2572615 1.3502026 1.3789498 1.4035714 1.4509707 1.5554009 1.5599029 1.5804593 1.6106603 1.6796712 1.6891264 1.6999251 1.7872873 1.8424178 1.8833388 1.9611698 1.9740815 1.9958195 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.23795 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252537 -3.2446551 -3.2446498 -3.2397216 -3.2397090 -3.2142414 -3.2142239 -1.9876882 -1.9874419 -1.9839359 -1.9836231 -1.9834396 -1.9833949 -1.9815563 -1.9814210 -1.9779680 -1.9778436 -1.9777474 -1.9775485 -1.9772446 -1.9770260 -1.9768645 -1.9765894 -1.9748158 -1.9745187 -1.9731995 -1.9729357 -0.4121195 -0.2710676 -0.1684709 -0.1605959 0.1899233 0.2230160 0.2548012 0.4331157 0.4403338 0.4771866 0.5125959 0.5407858 0.5426873 0.5435629 0.5808549 0.6011364 0.6080762 0.6135974 0.7632747 0.8410048 0.8844196 0.9283003 0.9765151 0.9892781 1.0655064 1.0862646 1.1247988 1.1969146 1.2573409 1.3492137 1.3785032 1.4029596 1.4510399 1.5555049 1.5604459 1.5809689 1.6106702 1.6792209 1.6893559 1.7003929 1.7870875 1.8433278 1.8839100 1.9618263 1.9748870 1.9965874 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.23896 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252537 -3.2446551 -3.2446498 -3.2397216 -3.2397090 -3.2142414 -3.2142240 -1.9876878 -1.9874421 -1.9839355 -1.9836236 -1.9834397 -1.9833951 -1.9815557 -1.9814212 -1.9779677 -1.9778434 -1.9777475 -1.9775490 -1.9772447 -1.9770271 -1.9768636 -1.9765893 -1.9748152 -1.9745193 -1.9731989 -1.9729364 -0.4119562 -0.2713036 -0.1684427 -0.1606762 0.1896800 0.2226046 0.2554327 0.4332058 0.4405706 0.4774897 0.5126588 0.5408805 0.5426732 0.5435464 0.5808039 0.6010712 0.6080697 0.6135814 0.7634750 0.8412722 0.8839718 0.9282240 0.9763661 0.9893700 1.0651439 1.0861679 1.1250717 1.1963308 1.2574206 1.3482248 1.3780573 1.4023454 1.4511109 1.5556028 1.5609965 1.5814805 1.6106779 1.6787719 1.6895857 1.7008654 1.7868867 1.8442362 1.8844857 1.9624841 1.9756840 1.9973548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.23996 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252537 -3.2446551 -3.2446498 -3.2397216 -3.2397090 -3.2142414 -3.2142240 -1.9876873 -1.9874423 -1.9839351 -1.9836241 -1.9834399 -1.9833952 -1.9815552 -1.9814215 -1.9779674 -1.9778432 -1.9777476 -1.9775495 -1.9772447 -1.9770282 -1.9768628 -1.9765893 -1.9748145 -1.9745200 -1.9731982 -1.9729371 -0.4117922 -0.2715408 -0.1684144 -0.1607557 0.1894372 0.2221941 0.2560656 0.4332957 0.4408062 0.4777898 0.5127223 0.5409763 0.5426592 0.5435298 0.5807520 0.6010058 0.6080633 0.6135655 0.7636767 0.8415405 0.8835262 0.9281470 0.9762156 0.9894615 1.0647816 1.0860707 1.1253458 1.1957481 1.2575006 1.3472362 1.3776123 1.4017289 1.4511836 1.5556950 1.5615539 1.5819943 1.6106834 1.6783241 1.6898160 1.7013424 1.7866849 1.8451430 1.8850662 1.9631432 1.9764724 1.9981217 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.24096 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252537 -3.2446550 -3.2446498 -3.2397215 -3.2397090 -3.2142413 -3.2142240 -1.9876869 -1.9874424 -1.9839347 -1.9836246 -1.9834400 -1.9833953 -1.9815547 -1.9814218 -1.9779671 -1.9778430 -1.9777477 -1.9775500 -1.9772447 -1.9770293 -1.9768619 -1.9765892 -1.9748139 -1.9745206 -1.9731976 -1.9729379 -0.4116276 -0.2717789 -0.1683862 -0.1608344 0.1891949 0.2217848 0.2566997 0.4333856 0.4410405 0.4780870 0.5127862 0.5410734 0.5426451 0.5435132 0.5806990 0.6009403 0.6080569 0.6135494 0.7638799 0.8418097 0.8830828 0.9280695 0.9760636 0.9895524 1.0644195 1.0859732 1.1256211 1.1951667 1.2575809 1.3462479 1.3771681 1.4011103 1.4512580 1.5557820 1.5621176 1.5825101 1.6106868 1.6778776 1.6900468 1.7018239 1.7864822 1.8460478 1.8856515 1.9638036 1.9772520 1.9988880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.24197 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252537 -3.2446550 -3.2446498 -3.2397215 -3.2397091 -3.2142413 -3.2142240 -1.9876864 -1.9874426 -1.9839343 -1.9836251 -1.9834402 -1.9833954 -1.9815542 -1.9814221 -1.9779668 -1.9778427 -1.9777478 -1.9775505 -1.9772448 -1.9770304 -1.9768610 -1.9765891 -1.9748132 -1.9745212 -1.9731969 -1.9729386 -0.4114623 -0.2720181 -0.1683579 -0.1609123 0.1889531 0.2213765 0.2573350 0.4334754 0.4412736 0.4783812 0.5128508 0.5411716 0.5426311 0.5434966 0.5806451 0.6008747 0.6080506 0.6135334 0.7640845 0.8420798 0.8826417 0.9279912 0.9759101 0.9896428 1.0640577 1.0858752 1.1258976 1.1945866 1.2576616 1.3452599 1.3767247 1.4004895 1.4513340 1.5558641 1.5626873 1.5830280 1.6106880 1.6774323 1.6902781 1.7023100 1.7862786 1.8469505 1.8862418 1.9644652 1.9780226 1.9996537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.24297 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252537 -3.2446550 -3.2446498 -3.2397215 -3.2397091 -3.2142413 -3.2142241 -1.9876860 -1.9874428 -1.9839339 -1.9836256 -1.9834403 -1.9833955 -1.9815536 -1.9814224 -1.9779665 -1.9778425 -1.9777478 -1.9775511 -1.9772448 -1.9770315 -1.9768602 -1.9765891 -1.9748126 -1.9745219 -1.9731963 -1.9729393 -0.4112963 -0.2722584 -0.1683297 -0.1609895 0.1887119 0.2209694 0.2579717 0.4335650 0.4415054 0.4786724 0.5129158 0.5412710 0.5426170 0.5434800 0.5805902 0.6008090 0.6080444 0.6135173 0.7642906 0.8423508 0.8822027 0.9279124 0.9757551 0.9897326 1.0636961 1.0857768 1.1261752 1.1940077 1.2577425 1.3442722 1.3762821 1.3998667 1.4514116 1.5559416 1.5632625 1.5835479 1.6106872 1.6769884 1.6905101 1.7028004 1.7860740 1.8478510 1.8868372 1.9651282 1.9787840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.24398 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252537 -3.2446550 -3.2446498 -3.2397215 -3.2397091 -3.2142413 -3.2142241 -1.9876855 -1.9874430 -1.9839335 -1.9836261 -1.9834404 -1.9833957 -1.9815531 -1.9814227 -1.9779663 -1.9778423 -1.9777479 -1.9775516 -1.9772448 -1.9770327 -1.9768593 -1.9765890 -1.9748119 -1.9745225 -1.9731956 -1.9729401 -0.4111297 -0.2724997 -0.1683015 -0.1610658 0.1884712 0.2205633 0.2586096 0.4336545 0.4417359 0.4789605 0.5129815 0.5413716 0.5426030 0.5434634 0.5805343 0.6007432 0.6080383 0.6135012 0.7644982 0.8426226 0.8817661 0.9278329 0.9755986 0.9898219 1.0633348 1.0856780 1.1264540 1.1934302 1.2578237 1.3432850 1.3758403 1.3992420 1.4514909 1.5560146 1.5638431 1.5840698 1.6106843 1.6765456 1.6907428 1.7032953 1.7858686 1.8487489 1.8874378 1.9657924 1.9795359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.24498 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252537 -3.2446550 -3.2446498 -3.2397215 -3.2397091 -3.2142412 -3.2142241 -1.9876850 -1.9874431 -1.9839331 -1.9836266 -1.9834406 -1.9833958 -1.9815526 -1.9814229 -1.9779659 -1.9778421 -1.9777480 -1.9775521 -1.9772448 -1.9770338 -1.9768584 -1.9765890 -1.9748113 -1.9745232 -1.9731950 -1.9729408 -0.4109625 -0.2727420 -0.1682732 -0.1611413 0.1882310 0.2201583 0.2592487 0.4337440 0.4419651 0.4792457 0.5130476 0.5414734 0.5425889 0.5434468 0.5804774 0.6006772 0.6080322 0.6134850 0.7647072 0.8428954 0.8813318 0.9277528 0.9754405 0.9899106 1.0629738 1.0855788 1.1267339 1.1928541 1.2579052 1.3422982 1.3753992 1.3986154 1.4515717 1.5560832 1.5644287 1.5845938 1.6106795 1.6761042 1.6909763 1.7037946 1.7856622 1.8496442 1.8880438 1.9664579 1.9802783 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.24598 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252537 -3.2446550 -3.2446498 -3.2397215 -3.2397091 -3.2142412 -3.2142241 -1.9876846 -1.9874433 -1.9839327 -1.9836271 -1.9834407 -1.9833959 -1.9815520 -1.9814232 -1.9779656 -1.9778419 -1.9777481 -1.9775526 -1.9772448 -1.9770349 -1.9768575 -1.9765889 -1.9748106 -1.9745238 -1.9731943 -1.9729415 -0.4107946 -0.2729853 -0.1682450 -0.1612161 0.1879914 0.2197544 0.2598890 0.4338334 0.4421930 0.4795277 0.5131143 0.5415764 0.5425749 0.5434302 0.5804195 0.6006111 0.6080262 0.6134688 0.7649178 0.8431690 0.8808999 0.9276720 0.9752808 0.9899987 1.0626132 1.0854792 1.1270150 1.1922793 1.2579870 1.3413119 1.3749589 1.3979870 1.4516541 1.5561477 1.5650192 1.5851198 1.6106727 1.6756641 1.6912106 1.7042982 1.7854550 1.8505367 1.8886552 1.9671247 1.9810110 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.24699 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252538 -3.2446550 -3.2446499 -3.2397214 -3.2397092 -3.2142412 -3.2142242 -1.9876841 -1.9874435 -1.9839323 -1.9836276 -1.9834409 -1.9833960 -1.9815515 -1.9814235 -1.9779653 -1.9778416 -1.9777482 -1.9775531 -1.9772449 -1.9770360 -1.9768567 -1.9765889 -1.9748099 -1.9745244 -1.9731936 -1.9729422 -0.4106261 -0.2732296 -0.1682168 -0.1612900 0.1877524 0.2193515 0.2605305 0.4339226 0.4424196 0.4798066 0.5131816 0.5416807 0.5425608 0.5434136 0.5803605 0.6005449 0.6080202 0.6134526 0.7651298 0.8434436 0.8804703 0.9275906 0.9751196 0.9900862 1.0622530 1.0853792 1.1272973 1.1917060 1.2580690 1.3403261 1.3745192 1.3973568 1.4517380 1.5562080 1.5656144 1.5856478 1.6106639 1.6752252 1.6914458 1.7048061 1.7852470 1.8514261 1.8892722 1.9677927 1.9817336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.24799 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252538 -3.2446550 -3.2446499 -3.2397214 -3.2397092 -3.2142412 -3.2142242 -1.9876836 -1.9874436 -1.9839319 -1.9836281 -1.9834410 -1.9833961 -1.9815510 -1.9814238 -1.9779650 -1.9778414 -1.9777483 -1.9775536 -1.9772449 -1.9770371 -1.9768558 -1.9765888 -1.9748093 -1.9745251 -1.9731930 -1.9729430 -0.4104569 -0.2734750 -0.1681885 -0.1613632 0.1875139 0.2189498 0.2611733 0.4340119 0.4426448 0.4800824 0.5132494 0.5417861 0.5425468 0.5433969 0.5803005 0.6004786 0.6080143 0.6134363 0.7653433 0.8437190 0.8800431 0.9275085 0.9749568 0.9901729 1.0618932 1.0852788 1.1275807 1.1911341 1.2581514 1.3393409 1.3740804 1.3967251 1.4518235 1.5562643 1.5662141 1.5861777 1.6106533 1.6747876 1.6916819 1.7053182 1.7850381 1.8523122 1.8898950 1.9684620 1.9824462 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.24900 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446551 -3.2446499 -3.2397214 -3.2397109 -3.2142413 -3.2142243 -1.9876832 -1.9874538 -1.9839326 -1.9836580 -1.9834700 -1.9833977 -1.9815529 -1.9814248 -1.9779686 -1.9778432 -1.9777484 -1.9775638 -1.9773185 -1.9770392 -1.9768754 -1.9765908 -1.9748285 -1.9745281 -1.9731945 -1.9729454 -0.4102871 -0.2737213 -0.1681604 -0.1614357 0.1872758 0.2185490 0.2618168 0.4340998 0.4428687 0.4803451 0.5133177 0.5418913 0.5425246 0.5433803 0.5802369 0.6004122 0.6080085 0.6134199 0.7655577 0.8439952 0.8796156 0.9274257 0.9747898 0.9902590 1.0615328 1.0851778 1.1278651 1.1905637 1.2582339 1.3383564 1.3736420 1.3960912 1.4519103 1.5563157 1.5668178 1.5867094 1.6106408 1.6743513 1.6919156 1.7058338 1.7848280 1.8531945 1.8905091 1.9691325 1.9831477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446551 -3.2446499 -3.2397214 -3.2397109 -3.2142412 -3.2142243 -1.9876827 -1.9874540 -1.9839322 -1.9836586 -1.9834702 -1.9833978 -1.9815524 -1.9814251 -1.9779683 -1.9778430 -1.9777485 -1.9775643 -1.9773186 -1.9770403 -1.9768746 -1.9765907 -1.9748279 -1.9745287 -1.9731939 -1.9729461 -0.4101166 -0.2739687 -0.1681322 -0.1615073 0.1870385 0.2181495 0.2624619 0.4341889 0.4430913 0.4806144 0.5133866 0.5419993 0.5425105 0.5433636 0.5801748 0.6003457 0.6080027 0.6134035 0.7657742 0.8442724 0.8791933 0.9273423 0.9746238 0.9903444 1.0611739 1.0850766 1.1281509 1.1899949 1.2583168 1.3373725 1.3732045 1.3954563 1.4519988 1.5563641 1.5674260 1.5872433 1.6106266 1.6739162 1.6921537 1.7063543 1.7846174 1.8540735 1.8911438 1.9698042 1.9838393 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25100 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446550 -3.2446499 -3.2397214 -3.2397109 -3.2142412 -3.2142243 -1.9876822 -1.9874542 -1.9839318 -1.9836592 -1.9834704 -1.9833979 -1.9815518 -1.9814254 -1.9779680 -1.9778428 -1.9777486 -1.9775649 -1.9773188 -1.9770414 -1.9768738 -1.9765907 -1.9748272 -1.9745293 -1.9731932 -1.9729469 -0.4099455 -0.2742170 -0.1681040 -0.1615781 0.1868018 0.2177511 0.2631082 0.4342779 0.4433125 0.4808806 0.5134560 0.5421084 0.5424965 0.5433469 0.5801116 0.6002790 0.6079971 0.6133871 0.7659922 0.8445504 0.8787735 0.9272582 0.9744562 0.9904290 1.0608155 1.0849750 1.1284378 1.1894276 1.2583999 1.3363893 1.3727677 1.3948201 1.4520887 1.5564086 1.5680383 1.5877791 1.6106105 1.6734825 1.6923930 1.7068790 1.7844061 1.8549487 1.8917847 1.9704771 1.9845203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25201 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446550 -3.2446499 -3.2397214 -3.2397110 -3.2142412 -3.2142244 -1.9876818 -1.9874544 -1.9839314 -1.9836599 -1.9834706 -1.9833980 -1.9815513 -1.9814257 -1.9779677 -1.9778426 -1.9777486 -1.9775654 -1.9773189 -1.9770425 -1.9768730 -1.9765906 -1.9748266 -1.9745299 -1.9731925 -1.9729476 -0.4097737 -0.2744664 -0.1680759 -0.1616481 0.1865657 0.2173538 0.2637556 0.4343668 0.4435324 0.4811435 0.5135261 0.5422188 0.5424824 0.5433303 0.5800473 0.6002123 0.6079914 0.6133707 0.7662117 0.8448293 0.8783562 0.9271735 0.9742869 0.9905129 1.0604576 1.0848730 1.1287259 1.1888620 1.2584833 1.3354068 1.3723315 1.3941824 1.4521801 1.5564493 1.5686546 1.5883169 1.6105928 1.6730500 1.6926335 1.7074077 1.7841940 1.8558199 1.8924318 1.9711513 1.9851903 1.9998358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25301 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446550 -3.2446499 -3.2397214 -3.2397110 -3.2142412 -3.2142244 -1.9876813 -1.9874546 -1.9839310 -1.9836605 -1.9834708 -1.9833981 -1.9815508 -1.9814259 -1.9779674 -1.9778424 -1.9777487 -1.9775660 -1.9773190 -1.9770436 -1.9768722 -1.9765906 -1.9748260 -1.9745305 -1.9731919 -1.9729483 -0.4096013 -0.2747167 -0.1680477 -0.1617173 0.1863302 0.2169576 0.2644042 0.4344557 0.4437508 0.4814031 0.5135967 0.5423303 0.5424683 0.5433136 0.5799820 0.6001454 0.6079859 0.6133543 0.7664327 0.8451091 0.8779415 0.9270881 0.9741161 0.9905960 1.0601003 1.0847706 1.1290152 1.1882981 1.2585669 1.3344252 1.3718960 1.3935435 1.4522729 1.5564862 1.5692747 1.5888566 1.6105733 1.6726188 1.6928752 1.7079406 1.7839811 1.8566868 1.8930853 1.9718266 1.9858492 1.9994239 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25402 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446550 -3.2446499 -3.2397213 -3.2397110 -3.2142412 -3.2142244 -1.9876808 -1.9874548 -1.9839306 -1.9836611 -1.9834710 -1.9833982 -1.9815503 -1.9814262 -1.9779671 -1.9778422 -1.9777488 -1.9775665 -1.9773191 -1.9770448 -1.9768715 -1.9765905 -1.9748254 -1.9745311 -1.9731912 -1.9729491 -0.4094282 -0.2749680 -0.1680196 -0.1617857 0.1860953 0.2165625 0.2650540 0.4345445 0.4439679 0.4816595 0.5136678 0.5424432 0.5424543 0.5432969 0.5799155 0.6000784 0.6079804 0.6133378 0.7666552 0.8453897 0.8775294 0.9270021 0.9739435 0.9906783 1.0597436 1.0846677 1.1293056 1.1877358 1.2586508 1.3334443 1.3714611 1.3929033 1.4523671 1.5565193 1.5698986 1.5893982 1.6105522 1.6721889 1.6931182 1.7084774 1.7837675 1.8575494 1.8937452 1.9725032 1.9864968 1.9989971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25502 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252538 -3.2446550 -3.2446499 -3.2397213 -3.2397110 -3.2142411 -3.2142244 -1.9876803 -1.9874550 -1.9839302 -1.9836617 -1.9834711 -1.9833983 -1.9815497 -1.9814265 -1.9779668 -1.9778420 -1.9777489 -1.9775671 -1.9773192 -1.9770459 -1.9768707 -1.9765905 -1.9748247 -1.9745317 -1.9731905 -1.9729498 -0.4092545 -0.2752202 -0.1679915 -0.1618534 0.1858611 0.2161686 0.2657048 0.4346333 0.4441836 0.4819126 0.5137395 0.5424402 0.5425572 0.5432802 0.5798479 0.6000114 0.6079750 0.6133213 0.7668792 0.8456712 0.8771199 0.9269154 0.9737694 0.9907597 1.0593875 1.0845645 1.1295972 1.1871752 1.2587349 1.3324644 1.3710268 1.3922620 1.4524627 1.5565486 1.5705261 1.5899417 1.6105294 1.6717603 1.6933625 1.7090182 1.7835531 1.8584074 1.8944118 1.9731809 1.9871330 1.9985557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25602 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446550 -3.2446500 -3.2397213 -3.2397111 -3.2142411 -3.2142245 -1.9876799 -1.9874552 -1.9839297 -1.9836624 -1.9834713 -1.9833984 -1.9815492 -1.9814267 -1.9779665 -1.9778418 -1.9777489 -1.9775676 -1.9773193 -1.9770470 -1.9768699 -1.9765905 -1.9748241 -1.9745323 -1.9731899 -1.9729506 -0.4090801 -0.2754734 -0.1679634 -0.1619202 0.1856274 0.2157758 0.2663568 0.4347221 0.4443979 0.4821623 0.5138118 0.5424262 0.5426725 0.5432636 0.5797792 0.5999442 0.6079697 0.6133047 0.7671048 0.8459536 0.8767130 0.9268279 0.9735935 0.9908403 1.0590321 1.0844609 1.1298900 1.1866164 1.2588193 1.3314853 1.3705931 1.3916195 1.4525597 1.5565742 1.5711571 1.5904870 1.6105051 1.6713329 1.6936081 1.7095629 1.7833380 1.8592607 1.8950851 1.9738599 1.9877574 1.9981003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25703 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446550 -3.2446500 -3.2397213 -3.2397111 -3.2142411 -3.2142245 -1.9876794 -1.9874554 -1.9839293 -1.9836630 -1.9834715 -1.9833986 -1.9815487 -1.9814270 -1.9779662 -1.9778416 -1.9777490 -1.9775682 -1.9773195 -1.9770481 -1.9768691 -1.9765904 -1.9748235 -1.9745329 -1.9731892 -1.9729513 -0.4089051 -0.2757276 -0.1679353 -0.1619863 0.1853944 0.2153841 0.2670099 0.4348108 0.4446107 0.4824087 0.5138846 0.5424122 0.5427890 0.5432469 0.5797094 0.5998769 0.6079644 0.6132881 0.7673319 0.8462368 0.8763088 0.9267399 0.9734160 0.9909199 1.0586774 1.0843568 1.1301839 1.1860594 1.2589038 1.3305072 1.3701600 1.3909761 1.4526581 1.5565962 1.5717916 1.5910343 1.6104793 1.6709069 1.6938552 1.7101116 1.7831222 1.8601090 1.8957653 1.9745400 1.9883700 1.9976313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25803 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446550 -3.2446500 -3.2397213 -3.2397111 -3.2142411 -3.2142245 -1.9876789 -1.9874557 -1.9839289 -1.9836636 -1.9834717 -1.9833987 -1.9815481 -1.9814273 -1.9779659 -1.9778414 -1.9777491 -1.9775687 -1.9773196 -1.9770492 -1.9768683 -1.9765904 -1.9748228 -1.9745335 -1.9731885 -1.9729521 -0.4087295 -0.2759827 -0.1679072 -0.1620516 0.1851621 0.2149935 0.2676641 0.4348994 0.4448221 0.4826517 0.5139579 0.5423982 0.5429067 0.5432302 0.5796384 0.5998095 0.6079593 0.6132715 0.7675605 0.8465209 0.8759073 0.9266511 0.9732367 0.9909986 1.0583234 1.0842524 1.1304790 1.1855042 1.2589886 1.3295300 1.3697274 1.3903317 1.4527579 1.5566144 1.5724294 1.5915834 1.6104519 1.6704822 1.6941038 1.7106641 1.7829057 1.8609523 1.8964523 1.9752212 1.9889706 1.9971491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25904 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446550 -3.2446500 -3.2397212 -3.2397111 -3.2142410 -3.2142245 -1.9876784 -1.9874559 -1.9839285 -1.9836642 -1.9834719 -1.9833988 -1.9815476 -1.9814276 -1.9779656 -1.9778412 -1.9777492 -1.9775693 -1.9773197 -1.9770503 -1.9768675 -1.9765904 -1.9748222 -1.9745341 -1.9731878 -1.9729528 -0.4085532 -0.2762388 -0.1678792 -0.1621161 0.1849304 0.2146041 0.2683194 0.4349881 0.4450322 0.4828914 0.5140319 0.5423841 0.5430257 0.5432135 0.5795663 0.5997420 0.6079541 0.6132548 0.7677907 0.8468058 0.8755085 0.9265616 0.9730557 0.9910764 1.0579702 1.0841475 1.1307753 1.1849509 1.2590735 1.3285539 1.3692953 1.3896865 1.4528590 1.5566290 1.5730705 1.5921344 1.6104231 1.6700587 1.6943538 1.7112204 1.7826885 1.8617903 1.8971463 1.9759037 1.9895589 1.9966542 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26004 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446550 -3.2446500 -3.2397212 -3.2397112 -3.2142410 -3.2142246 -1.9876779 -1.9874561 -1.9839280 -1.9836649 -1.9834721 -1.9833989 -1.9815471 -1.9814278 -1.9779653 -1.9778410 -1.9777492 -1.9775698 -1.9773198 -1.9770513 -1.9768667 -1.9765903 -1.9748216 -1.9745347 -1.9731872 -1.9729536 -0.4083763 -0.2764958 -0.1678512 -0.1621799 0.1846993 0.2142158 0.2689758 0.4350767 0.4452407 0.4831276 0.5141063 0.5423701 0.5431459 0.5431968 0.5794930 0.5996743 0.6079491 0.6132382 0.7680224 0.8470916 0.8751125 0.9264715 0.9728731 0.9911531 1.0576178 1.0840423 1.1310727 1.1843995 1.2591587 1.3275788 1.3688638 1.3890404 1.4529614 1.5566400 1.5737147 1.5926873 1.6103928 1.6696365 1.6946055 1.7117806 1.7824706 1.8626229 1.8978475 1.9765872 1.9901348 1.9961470 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26104 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446549 -3.2446500 -3.2397212 -3.2397112 -3.2142410 -3.2142246 -1.9876774 -1.9874563 -1.9839276 -1.9836655 -1.9834723 -1.9833990 -1.9815465 -1.9814281 -1.9779650 -1.9778408 -1.9777493 -1.9775704 -1.9773199 -1.9770524 -1.9768659 -1.9765903 -1.9748209 -1.9745353 -1.9731865 -1.9729543 -0.4081987 -0.2767537 -0.1678232 -0.1622428 0.1844689 0.2138286 0.2696333 0.4351652 0.4454478 0.4833605 0.5141814 0.5423562 0.5431802 0.5432673 0.5794186 0.5996066 0.6079441 0.6132214 0.7682556 0.8473782 0.8747192 0.9263807 0.9726887 0.9912288 1.0572663 1.0839367 1.1313712 1.1838499 1.2592440 1.3266049 1.3684327 1.3883936 1.4530652 1.5566473 1.5743620 1.5932419 1.6103612 1.6692157 1.6948587 1.7123444 1.7822520 1.8634500 1.8985557 1.9772720 1.9906981 1.9956279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26205 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446549 -3.2446500 -3.2397212 -3.2397112 -3.2142410 -3.2142246 -1.9876770 -1.9874565 -1.9839272 -1.9836661 -1.9834725 -1.9833991 -1.9815460 -1.9814284 -1.9779647 -1.9778406 -1.9777494 -1.9775709 -1.9773200 -1.9770535 -1.9768651 -1.9765903 -1.9748203 -1.9745359 -1.9731858 -1.9729551 -0.4080205 -0.2770125 -0.1677953 -0.1623050 0.1842392 0.2134426 0.2702918 0.4352538 0.4456535 0.4835898 0.5142570 0.5423422 0.5431635 0.5433899 0.5793430 0.5995388 0.6079392 0.6132047 0.7684904 0.8476657 0.8743288 0.9262891 0.9725025 0.9913035 1.0569156 1.0838306 1.1316710 1.1833024 1.2593295 1.3256321 1.3680020 1.3877461 1.4531703 1.5566510 1.5750124 1.5937984 1.6103282 1.6687961 1.6951135 1.7129120 1.7820327 1.8642713 1.8992712 1.9779578 1.9912486 1.9950974 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26305 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252539 -3.2446549 -3.2446500 -3.2397212 -3.2397112 -3.2142409 -3.2142246 -1.9876765 -1.9874567 -1.9839267 -1.9836668 -1.9834727 -1.9833992 -1.9815455 -1.9814287 -1.9779644 -1.9778404 -1.9777494 -1.9775715 -1.9773201 -1.9770546 -1.9768643 -1.9765903 -1.9748197 -1.9745365 -1.9731851 -1.9729558 -0.4078416 -0.2772723 -0.1677674 -0.1623665 0.1840101 0.2130578 0.2709514 0.4353423 0.4458577 0.4838158 0.5143331 0.5423282 0.5431468 0.5435138 0.5792662 0.5994709 0.6079344 0.6131879 0.7687268 0.8479540 0.8739412 0.9261969 0.9723146 0.9913771 1.0565658 1.0837242 1.1319719 1.1827568 1.2594152 1.3246604 1.3675718 1.3870980 1.4532767 1.5566512 1.5756656 1.5943568 1.6102938 1.6683779 1.6953701 1.7134833 1.7818128 1.8650869 1.8999939 1.9786448 1.9917861 1.9945559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26406 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252539 -3.2446549 -3.2446500 -3.2397212 -3.2397113 -3.2142409 -3.2142247 -1.9876760 -1.9874569 -1.9839263 -1.9836674 -1.9834729 -1.9833993 -1.9815449 -1.9814289 -1.9779641 -1.9778402 -1.9777495 -1.9775720 -1.9773202 -1.9770557 -1.9768635 -1.9765902 -1.9748190 -1.9745372 -1.9731845 -1.9729566 -0.4076621 -0.2775330 -0.1677395 -0.1624271 0.1837818 0.2126741 0.2716120 0.4354308 0.4460604 0.4840383 0.5144098 0.5423143 0.5431301 0.5436388 0.5791882 0.5994029 0.6079297 0.6131711 0.7689647 0.8482432 0.8735564 0.9261040 0.9721249 0.9914495 1.0562170 1.0836173 1.1322739 1.1822133 1.2595010 1.3236900 1.3671420 1.3864494 1.4533843 1.5566477 1.5763217 1.5949169 1.6102582 1.6679609 1.6956283 1.7140582 1.7815923 1.8658965 1.9007239 1.9793329 1.9923106 1.9940038 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26506 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446549 -3.2446500 -3.2397211 -3.2397113 -3.2142409 -3.2142247 -1.9876755 -1.9874571 -1.9839258 -1.9836681 -1.9834731 -1.9833994 -1.9815444 -1.9814292 -1.9779638 -1.9778400 -1.9777495 -1.9775726 -1.9773203 -1.9770568 -1.9768626 -1.9765902 -1.9748184 -1.9745378 -1.9731838 -1.9729573 -0.4074820 -0.2777946 -0.1677117 -0.1624870 0.1835541 0.2122915 0.2722736 0.4355193 0.4462616 0.4842572 0.5144871 0.5423003 0.5431134 0.5437651 0.5791090 0.5993347 0.6079250 0.6131543 0.7692042 0.8485332 0.8731746 0.9260104 0.9719334 0.9915208 1.0558692 1.0835101 1.1325771 1.1816718 1.2595869 1.3227208 1.3667126 1.3858002 1.4534933 1.5566408 1.5769806 1.5954788 1.6102213 1.6675452 1.6958883 1.7146367 1.7813711 1.8667000 1.9014612 1.9800221 1.9928217 1.9934416 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26606 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446549 -3.2446500 -3.2397211 -3.2397113 -3.2142409 -3.2142247 -1.9876750 -1.9874573 -1.9839254 -1.9836687 -1.9834732 -1.9833995 -1.9815439 -1.9814295 -1.9779635 -1.9778398 -1.9777496 -1.9775732 -1.9773204 -1.9770579 -1.9768618 -1.9765902 -1.9748177 -1.9745384 -1.9731831 -1.9729581 -0.4073012 -0.2780570 -0.1676838 -0.1625461 0.1833271 0.2119101 0.2729363 0.4356078 0.4464614 0.4844727 0.5145649 0.5422864 0.5430968 0.5438926 0.5790286 0.5992665 0.6079204 0.6131374 0.7694452 0.8488240 0.8727957 0.9259160 0.9717402 0.9915908 1.0555224 1.0834024 1.1328815 1.1811324 1.2596730 1.3217530 1.3662835 1.3851507 1.4536035 1.5566303 1.5776422 1.5960426 1.6101832 1.6671309 1.6961501 1.7152188 1.7811493 1.8674974 1.9022059 1.9807124 1.9928697 1.9933193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26707 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446549 -3.2446500 -3.2397211 -3.2397113 -3.2142408 -3.2142247 -1.9876745 -1.9874576 -1.9839249 -1.9836693 -1.9834734 -1.9833996 -1.9815433 -1.9814298 -1.9779632 -1.9778396 -1.9777497 -1.9775737 -1.9773205 -1.9770590 -1.9768610 -1.9765902 -1.9748171 -1.9745390 -1.9731824 -1.9729588 -0.4071198 -0.2783204 -0.1676561 -0.1626045 0.1831008 0.2115298 0.2736000 0.4356963 0.4466596 0.4846847 0.5146432 0.5422725 0.5430801 0.5440213 0.5789470 0.5991982 0.6079159 0.6131205 0.7696878 0.8491157 0.8724197 0.9258210 0.9715451 0.9916596 1.0551768 1.0832944 1.1331870 1.1805951 1.2597592 1.3207864 1.3658547 1.3845009 1.4537149 1.5566162 1.5783064 1.5966081 1.6101439 1.6667178 1.6964137 1.7158044 1.7809269 1.8682885 1.9029578 1.9814039 1.9922884 1.9938034 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26807 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446549 -3.2446501 -3.2397211 -3.2397114 -3.2142408 -3.2142248 -1.9876740 -1.9874578 -1.9839245 -1.9836700 -1.9834736 -1.9833997 -1.9815428 -1.9814300 -1.9779629 -1.9778394 -1.9777497 -1.9775743 -1.9773206 -1.9770600 -1.9768602 -1.9765902 -1.9748164 -1.9745396 -1.9731817 -1.9729595 -0.4069378 -0.2785847 -0.1676283 -0.1626621 0.1828753 0.2111508 0.2742647 0.4357847 0.4468564 0.4848931 0.5147222 0.5422586 0.5430635 0.5441512 0.5788642 0.5991297 0.6079115 0.6131036 0.7699320 0.8494082 0.8720466 0.9257252 0.9713482 0.9917272 1.0548322 1.0831860 1.1334937 1.1800601 1.2598454 1.3198213 1.3654263 1.3838507 1.4538277 1.5565987 1.5789732 1.5971754 1.6101034 1.6663061 1.6966791 1.7163935 1.7807039 1.8690733 1.9037170 1.9820964 1.9916983 1.9942736 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26908 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446549 -3.2446501 -3.2397211 -3.2397114 -3.2142408 -3.2142248 -1.9876735 -1.9874580 -1.9839240 -1.9836706 -1.9834738 -1.9833998 -1.9815422 -1.9814303 -1.9779626 -1.9778392 -1.9777498 -1.9775748 -1.9773207 -1.9770611 -1.9768594 -1.9765902 -1.9748158 -1.9745402 -1.9731810 -1.9729603 -0.4067551 -0.2788498 -0.1676006 -0.1627189 0.1826504 0.2107728 0.2749304 0.4358732 0.4470516 0.4850980 0.5148016 0.5422447 0.5430468 0.5442823 0.5787801 0.5990612 0.6079071 0.6130866 0.7701778 0.8497016 0.8716766 0.9256288 0.9711495 0.9917934 1.0544888 1.0830771 1.1338016 1.1795271 1.2599317 1.3188576 1.3649980 1.3832004 1.4539416 1.5565777 1.5796424 1.5977444 1.6100619 1.6658956 1.6969465 1.7169861 1.7804803 1.8698516 1.9044835 1.9827900 1.9910996 1.9947298 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27008 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446549 -3.2446501 -3.2397210 -3.2397114 -3.2142408 -3.2142248 -1.9876730 -1.9874582 -1.9839236 -1.9836713 -1.9834740 -1.9833999 -1.9815417 -1.9814306 -1.9779622 -1.9778390 -1.9777498 -1.9775754 -1.9773208 -1.9770622 -1.9768586 -1.9765902 -1.9748151 -1.9745408 -1.9731804 -1.9729610 -0.4065718 -0.2791158 -0.1675729 -0.1627750 0.1824263 0.2103961 0.2755970 0.4359616 0.4472454 0.4852993 0.5148817 0.5422308 0.5430302 0.5444146 0.5786948 0.5989926 0.6079028 0.6130696 0.7704251 0.8499958 0.8713096 0.9255316 0.9709490 0.9918583 1.0541465 1.0829679 1.1341106 1.1789965 1.2600181 1.3178953 1.3645700 1.3825500 1.4540568 1.5565532 1.5803141 1.5983152 1.6100192 1.6654865 1.6972157 1.7175821 1.7802560 1.8706235 1.9052572 1.9834846 1.9904929 1.9951720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27108 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446548 -3.2446501 -3.2397210 -3.2397114 -3.2142407 -3.2142249 -1.9876725 -1.9874584 -1.9839231 -1.9836719 -1.9834742 -1.9833999 -1.9815411 -1.9814309 -1.9779619 -1.9778388 -1.9777499 -1.9775759 -1.9773209 -1.9770633 -1.9768577 -1.9765902 -1.9748145 -1.9745414 -1.9731797 -1.9729618 -0.4063878 -0.2793826 -0.1675453 -0.1628304 0.1822029 0.2100205 0.2762647 0.4360501 0.4474376 0.4854971 0.5149622 0.5422170 0.5430135 0.5445480 0.5786083 0.5989239 0.6078986 0.6130526 0.7706740 0.8502908 0.8709456 0.9254337 0.9707465 0.9919218 1.0538056 1.0828583 1.1344207 1.1784680 1.2601045 1.3169346 1.3641422 1.3818995 1.4541732 1.5565252 1.5809881 1.5988877 1.6099755 1.6650787 1.6974869 1.7181815 1.7800313 1.8713889 1.9060380 1.9841804 1.9898785 1.9955999 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27209 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252540 -3.2446548 -3.2446501 -3.2397210 -3.2397115 -3.2142407 -3.2142249 -1.9876720 -1.9874586 -1.9839227 -1.9836725 -1.9834744 -1.9834000 -1.9815406 -1.9814311 -1.9779616 -1.9778386 -1.9777499 -1.9775765 -1.9773209 -1.9770643 -1.9768569 -1.9765902 -1.9748138 -1.9745420 -1.9731790 -1.9729625 -0.4062033 -0.2796504 -0.1675177 -0.1628850 0.1819802 0.2096461 0.2769333 0.4361385 0.4476283 0.4856913 0.5150433 0.5422031 0.5429969 0.5446827 0.5785205 0.5988550 0.6078945 0.6130355 0.7709246 0.8505866 0.8705847 0.9253351 0.9705423 0.9919839 1.0534659 1.0827483 1.1347321 1.1779419 1.2601909 1.3159754 1.3637144 1.3812490 1.4542908 1.5564939 1.5816644 1.5994620 1.6099308 1.6646721 1.6977601 1.7187842 1.7798059 1.8721477 1.9068258 1.9848772 1.9892568 1.9960134 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27309 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446548 -3.2446501 -3.2397210 -3.2397115 -3.2142407 -3.2142249 -1.9876715 -1.9874588 -1.9839222 -1.9836732 -1.9834745 -1.9834001 -1.9815400 -1.9814314 -1.9779613 -1.9778384 -1.9777499 -1.9775771 -1.9773210 -1.9770654 -1.9768561 -1.9765902 -1.9748132 -1.9745426 -1.9731783 -1.9729633 -0.4060180 -0.2799189 -0.1674902 -0.1629388 0.1817583 0.2092729 0.2776029 0.4362269 0.4478175 0.4858819 0.5151250 0.5421893 0.5429803 0.5448185 0.5784314 0.5987861 0.6078904 0.6130185 0.7711767 0.8508833 0.8702269 0.9252357 0.9703361 0.9920445 1.0531276 1.0826378 1.1350445 1.1774181 1.2602773 1.3150178 1.3632868 1.3805986 1.4544095 1.5564591 1.5823429 1.6000380 1.6098851 1.6642669 1.6980353 1.7193903 1.7795800 1.8728998 1.9076206 1.9855750 1.9886283 1.9964124 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27410 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446548 -3.2446501 -3.2397210 -3.2397115 -3.2142407 -3.2142249 -1.9876710 -1.9874591 -1.9839218 -1.9836738 -1.9834747 -1.9834002 -1.9815395 -1.9814317 -1.9779610 -1.9778382 -1.9777500 -1.9775776 -1.9773211 -1.9770665 -1.9768553 -1.9765902 -1.9748125 -1.9745432 -1.9731776 -1.9729640 -0.4058322 -0.2801883 -0.1674627 -0.1629920 0.1815371 0.2089008 0.2782734 0.4363154 0.4480051 0.4860689 0.5152072 0.5421755 0.5429637 0.5449554 0.5783411 0.5987171 0.6078865 0.6130014 0.7714304 0.8511807 0.8698722 0.9251356 0.9701281 0.9921036 1.0527906 1.0825270 1.1353581 1.1768967 1.2603636 1.3140619 1.3628593 1.3799484 1.4545295 1.5564209 1.5830235 1.6006158 1.6098384 1.6638631 1.6983125 1.7199997 1.7793535 1.8736454 1.9084222 1.9862739 1.9879933 1.9967967 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27510 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446548 -3.2446501 -3.2397209 -3.2397116 -3.2142406 -3.2142250 -1.9876705 -1.9874593 -1.9839213 -1.9836745 -1.9834749 -1.9834003 -1.9815389 -1.9814320 -1.9779607 -1.9778380 -1.9777500 -1.9775782 -1.9773212 -1.9770675 -1.9768545 -1.9765902 -1.9748119 -1.9745438 -1.9731769 -1.9729648 -0.4056457 -0.2804586 -0.1674352 -0.1630443 0.1813167 0.2085300 0.2789448 0.4364038 0.4481912 0.4862523 0.5152900 0.5421618 0.5429471 0.5450935 0.5782494 0.5986480 0.6078826 0.6129842 0.7716857 0.8514790 0.8695207 0.9250348 0.9699182 0.9921611 1.0524551 1.0824158 1.1356729 1.1763776 1.2604499 1.3131076 1.3624317 1.3792984 1.4546507 1.5563793 1.5837063 1.6011952 1.6097908 1.6634605 1.6985918 1.7206123 1.7791264 1.8743843 1.9092304 1.9869738 1.9873523 1.9971661 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27610 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446548 -3.2446501 -3.2397209 -3.2397116 -3.2142406 -3.2142250 -1.9876700 -1.9874595 -1.9839208 -1.9836751 -1.9834751 -1.9834004 -1.9815384 -1.9814323 -1.9779603 -1.9778378 -1.9777501 -1.9775788 -1.9773213 -1.9770686 -1.9768536 -1.9765902 -1.9748112 -1.9745444 -1.9731762 -1.9729655 -0.4054586 -0.2807296 -0.1674078 -0.1630960 0.1810970 0.2081603 0.2796172 0.4364923 0.4483757 0.4864320 0.5153733 0.5421480 0.5429305 0.5452328 0.5781566 0.5985788 0.6078788 0.6129671 0.7719425 0.8517781 0.8691723 0.9249333 0.9697064 0.9922170 1.0521210 1.0823042 1.1359888 1.1758609 1.2605361 1.3121552 1.3620041 1.3786488 1.4547730 1.5563344 1.5843910 1.6017764 1.6097423 1.6630592 1.6988731 1.7212282 1.7788989 1.8751167 1.9100451 1.9867056 1.9876748 1.9975207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27711 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446548 -3.2446501 -3.2397209 -3.2397116 -3.2142406 -3.2142250 -1.9876695 -1.9874597 -1.9839204 -1.9836758 -1.9834753 -1.9834005 -1.9815378 -1.9814325 -1.9779600 -1.9778376 -1.9777501 -1.9775793 -1.9773213 -1.9770697 -1.9768528 -1.9765902 -1.9748106 -1.9745450 -1.9731755 -1.9729663 -0.4052708 -0.2810015 -0.1673804 -0.1631469 0.1808782 0.2077918 0.2802905 0.4365807 0.4485587 0.4866081 0.5154571 0.5421343 0.5429139 0.5453732 0.5780624 0.5985094 0.6078750 0.6129499 0.7722010 0.8520781 0.8688271 0.9248310 0.9694926 0.9922713 1.0517885 1.0821922 1.1363059 1.1753467 1.2606221 1.3112045 1.3615764 1.3779995 1.4548965 1.5562861 1.5850778 1.6023592 1.6096930 1.6626593 1.6991566 1.7218472 1.7786707 1.8758424 1.9108661 1.9860538 1.9883768 1.9978602 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27811 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446548 -3.2446501 -3.2397209 -3.2397116 -3.2142406 -3.2142250 -1.9876690 -1.9874599 -1.9839199 -1.9836764 -1.9834755 -1.9834006 -1.9815373 -1.9814328 -1.9779597 -1.9778374 -1.9777501 -1.9775799 -1.9773214 -1.9770707 -1.9768520 -1.9765903 -1.9748099 -1.9745456 -1.9731748 -1.9729670 -0.4050824 -0.2812742 -0.1673531 -0.1631970 0.1806600 0.2074245 0.2809648 0.4366692 0.4487401 0.4867806 0.5155415 0.5421205 0.5428973 0.5455147 0.5779669 0.5984400 0.6078714 0.6129327 0.7724612 0.8523788 0.8684851 0.9247280 0.9692770 0.9923239 1.0514576 1.0820798 1.1366242 1.1748350 1.2607080 1.3102557 1.3611486 1.3773508 1.4550212 1.5562345 1.5857664 1.6029438 1.6096428 1.6622607 1.6994422 1.7224694 1.7784421 1.8765615 1.9116931 1.9853972 1.9890798 1.9981846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27912 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446548 -3.2446502 -3.2397209 -3.2397117 -3.2142405 -3.2142251 -1.9876685 -1.9874601 -1.9839194 -1.9836771 -1.9834756 -1.9834007 -1.9815367 -1.9814331 -1.9779594 -1.9778372 -1.9777502 -1.9775805 -1.9773215 -1.9770718 -1.9768511 -1.9765903 -1.9748093 -1.9745462 -1.9731741 -1.9729678 -0.4048934 -0.2815477 -0.1673259 -0.1632465 0.1804427 0.2070584 0.2816399 0.4367576 0.4489200 0.4869495 0.5156264 0.5421068 0.5428808 0.5456573 0.5778701 0.5983705 0.6078678 0.6129155 0.7727229 0.8526803 0.8681463 0.9246242 0.9690594 0.9923748 1.0511282 1.0819670 1.1369435 1.1743258 1.2607937 1.3093088 1.3607206 1.3767026 1.4551470 1.5561796 1.5864569 1.6035300 1.6095918 1.6618634 1.6997299 1.7230948 1.7782129 1.8772740 1.9125260 1.9847362 1.9897838 1.9984937 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28012 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252541 -3.2446547 -3.2446502 -3.2397208 -3.2397117 -3.2142405 -3.2142251 -1.9876680 -1.9874604 -1.9839190 -1.9836777 -1.9834758 -1.9834008 -1.9815362 -1.9814334 -1.9779590 -1.9778370 -1.9777502 -1.9775810 -1.9773216 -1.9770728 -1.9768503 -1.9765903 -1.9748086 -1.9745468 -1.9731734 -1.9729685 -0.4047037 -0.2818221 -0.1672987 -0.1632952 0.1802261 0.2066935 0.2823159 0.4368461 0.4490983 0.4871147 0.5157118 0.5420932 0.5428642 0.5458010 0.5777720 0.5983009 0.6078643 0.6128982 0.7729862 0.8529827 0.8678108 0.9245197 0.9688398 0.9924238 1.0508006 1.0818539 1.1372641 1.1738192 1.2608791 1.3083639 1.3602923 1.3760551 1.4552739 1.5561214 1.5871491 1.6041179 1.6095400 1.6614674 1.7000199 1.7237232 1.7779833 1.8779801 1.9133644 1.9840714 1.9904888 1.9987875 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28112 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252541 -3.2446547 -3.2446502 -3.2397208 -3.2397117 -3.2142405 -3.2142251 -1.9876675 -1.9874606 -1.9839185 -1.9836784 -1.9834760 -1.9834009 -1.9815356 -1.9814336 -1.9779587 -1.9778368 -1.9777502 -1.9775816 -1.9773216 -1.9770739 -1.9768495 -1.9765903 -1.9748080 -1.9745474 -1.9731727 -1.9729693 -0.4045135 -0.2820972 -0.1672715 -0.1633432 0.1800103 0.2063298 0.2829928 0.4369345 0.4492751 0.4872762 0.5157978 0.5420795 0.5428477 0.5459458 0.5776726 0.5982313 0.6078609 0.6128809 0.7732511 0.8532858 0.8674786 0.9244145 0.9686183 0.9924711 1.0504747 1.0817403 1.1375858 1.1733151 1.2609643 1.3074211 1.3598637 1.3754083 1.4554020 1.5560599 1.5878431 1.6047074 1.6094875 1.6610727 1.7003120 1.7243548 1.7777531 1.8786797 1.9142081 1.9834031 1.9911948 1.9990658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28213 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252542 -3.2446547 -3.2446502 -3.2397208 -3.2397117 -3.2142404 -3.2142251 -1.9876670 -1.9874608 -1.9839180 -1.9836791 -1.9834762 -1.9834010 -1.9815351 -1.9814339 -1.9779584 -1.9778366 -1.9777502 -1.9775822 -1.9773217 -1.9770750 -1.9768486 -1.9765904 -1.9748073 -1.9745480 -1.9731720 -1.9729701 -0.4043226 -0.2823731 -0.1672444 -0.1633905 0.1797954 0.2059673 0.2836705 0.4370230 0.4494502 0.4874340 0.5158843 0.5420659 0.5428312 0.5460917 0.5775719 0.5981615 0.6078576 0.6128636 0.7735177 0.8535898 0.8671496 0.9243085 0.9683948 0.9925165 1.0501505 1.0816264 1.1379086 1.1728136 1.2610491 1.3064804 1.3594347 1.3747624 1.4555312 1.5559952 1.5885388 1.6052986 1.6094343 1.6606794 1.7006063 1.7249893 1.7775224 1.8793729 1.9150567 1.9827319 1.9919018 1.9993287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28313 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252542 -3.2446547 -3.2446502 -3.2397208 -3.2397118 -3.2142404 -3.2142252 -1.9876665 -1.9874610 -1.9839175 -1.9836797 -1.9834764 -1.9834011 -1.9815345 -1.9814342 -1.9779581 -1.9778365 -1.9777503 -1.9775827 -1.9773218 -1.9770760 -1.9768478 -1.9765904 -1.9748066 -1.9745486 -1.9731713 -1.9729708 -0.4041310 -0.2826497 -0.1672174 -0.1634371 0.1795812 0.2056060 0.2843492 0.4371115 0.4496238 0.4875882 0.5159714 0.5420523 0.5428147 0.5462386 0.5774699 0.5980916 0.6078543 0.6128463 0.7737859 0.8538946 0.8668240 0.9242017 0.9681693 0.9925599 1.0498282 1.0815120 1.1382326 1.1723148 1.2611335 1.3055418 1.3590053 1.3741174 1.4556616 1.5559273 1.5892360 1.6058915 1.6093804 1.6602874 1.7009029 1.7256269 1.7772912 1.8800597 1.9159099 1.9820582 1.9926097 1.9995759 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28414 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252542 -3.2446547 -3.2446502 -3.2397208 -3.2397118 -3.2142404 -3.2142252 -1.9876660 -1.9874612 -1.9839170 -1.9836804 -1.9834765 -1.9834011 -1.9815340 -1.9814345 -1.9779577 -1.9778363 -1.9777503 -1.9775833 -1.9773218 -1.9770771 -1.9768470 -1.9765904 -1.9748060 -1.9745492 -1.9731706 -1.9729716 -0.4039389 -0.2829272 -0.1671904 -0.1634829 0.1793678 0.2052459 0.2850286 0.4372000 0.4497958 0.4877387 0.5160589 0.5420387 0.5427982 0.5463866 0.5773665 0.5980216 0.6078512 0.6128289 0.7740557 0.8542001 0.8665018 0.9240942 0.9679419 0.9926014 1.0495078 1.0813973 1.1385577 1.1718186 1.2612175 1.3046056 1.3585754 1.3734734 1.4557930 1.5558562 1.5899348 1.6064860 1.6093258 1.6598967 1.7012017 1.7262675 1.7770595 1.8807403 1.9167673 1.9813825 1.9933186 1.9998074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 104.613384962082 Maximum CPU time: 97.6900000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28514 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252542 -3.2446547 -3.2446502 -3.2397207 -3.2397118 -3.2142404 -3.2142252 -1.9876655 -1.9874614 -1.9839166 -1.9836810 -1.9834767 -1.9834012 -1.9815334 -1.9814348 -1.9779574 -1.9778361 -1.9777503 -1.9775839 -1.9773219 -1.9770781 -1.9768461 -1.9765905 -1.9748053 -1.9745498 -1.9731699 -1.9729723 -0.4037461 -0.2832054 -0.1671635 -0.1635281 0.1791552 0.2048870 0.2857090 0.4372885 0.4499663 0.4878856 0.5161470 0.5420251 0.5427817 0.5465357 0.5772618 0.5979516 0.6078481 0.6128115 0.7743271 0.8545065 0.8661829 0.9239860 0.9677124 0.9926408 1.0491893 1.0812821 1.1388840 1.1713251 1.2613010 1.3036716 1.3581448 1.3728306 1.4559255 1.5557818 1.5906351 1.6070821 1.6092706 1.6595073 1.7015028 1.7269110 1.7768274 1.8814147 1.9176284 1.9807054 1.9940285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28614 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252542 -3.2446547 -3.2446502 -3.2397207 -3.2397118 -3.2142403 -3.2142253 -1.9876650 -1.9874617 -1.9839161 -1.9836817 -1.9834769 -1.9834013 -1.9815329 -1.9814350 -1.9779571 -1.9778359 -1.9777503 -1.9775844 -1.9773220 -1.9770791 -1.9768453 -1.9765905 -1.9748047 -1.9745504 -1.9731692 -1.9729731 -0.4035526 -0.2834843 -0.1671366 -0.1635726 0.1789435 0.2045294 0.2863901 0.4373771 0.4501351 0.4880287 0.5162356 0.5420116 0.5427653 0.5466857 0.5771558 0.5978814 0.6078451 0.6127941 0.7746002 0.8548136 0.8658673 0.9238769 0.9674809 0.9926782 1.0488728 1.0811666 1.1392114 1.1708343 1.2613840 1.3027402 1.3577136 1.3721890 1.4560592 1.5557044 1.5913368 1.6076799 1.6092148 1.6591193 1.7018062 1.7275574 1.7765947 1.8820830 1.9184929 1.9800274 1.9947394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28715 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252542 -3.2446547 -3.2446502 -3.2397207 -3.2397119 -3.2142403 -3.2142253 -1.9876645 -1.9874619 -1.9839156 -1.9836824 -1.9834771 -1.9834014 -1.9815323 -1.9814353 -1.9779567 -1.9778357 -1.9777503 -1.9775850 -1.9773220 -1.9770802 -1.9768444 -1.9765905 -1.9748040 -1.9745510 -1.9731685 -1.9729738 -0.4033586 -0.2837640 -0.1671098 -0.1636163 0.1787326 0.2041729 0.2870721 0.4374656 0.4503024 0.4881681 0.5163247 0.5419981 0.5427488 0.5468368 0.5770484 0.5978112 0.6078421 0.6127767 0.7748749 0.8551215 0.8655552 0.9237672 0.9672474 0.9927134 1.0485583 1.0810507 1.1395400 1.1703463 1.2614663 1.3018112 1.3572816 1.3715487 1.4561939 1.5556238 1.5920400 1.6082793 1.6091585 1.6587326 1.7021119 1.7282067 1.7763616 1.8827453 1.9193601 1.9793492 1.9954511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28815 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252542 -3.2446547 -3.2446502 -3.2397207 -3.2397119 -3.2142403 -3.2142253 -1.9876639 -1.9874621 -1.9839151 -1.9836830 -1.9834773 -1.9834015 -1.9815317 -1.9814356 -1.9779564 -1.9778355 -1.9777503 -1.9775856 -1.9773221 -1.9770812 -1.9768436 -1.9765906 -1.9748033 -1.9745516 -1.9731678 -1.9729746 -0.4031639 -0.2840445 -0.1670831 -0.1636594 0.1785225 0.2038177 0.2877549 0.4375541 0.4504680 0.4883039 0.5164144 0.5419846 0.5427324 0.5469889 0.5769397 0.5977408 0.6078393 0.6127592 0.7751512 0.8554303 0.8652465 0.9236566 0.9670119 0.9927465 1.0482460 1.0809344 1.1398697 1.1698611 1.2615478 1.3008849 1.3568488 1.3709099 1.4563298 1.5555400 1.5927444 1.6088803 1.6091015 1.6583472 1.7024199 1.7288589 1.7761280 1.8834017 1.9202295 1.9786713 1.9961639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28916 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252542 -3.2446546 -3.2446502 -3.2397207 -3.2397119 -3.2142403 -3.2142253 -1.9876634 -1.9874623 -1.9839146 -1.9836837 -1.9834774 -1.9834016 -1.9815312 -1.9814359 -1.9779561 -1.9778354 -1.9777503 -1.9775861 -1.9773221 -1.9770823 -1.9768427 -1.9765906 -1.9748027 -1.9745522 -1.9731671 -1.9729753 -0.4029686 -0.2843257 -0.1670564 -0.1637018 0.1783133 0.2034637 0.2884385 0.4376427 0.4506321 0.4884360 0.5165045 0.5419712 0.5427160 0.5471420 0.5768297 0.5976704 0.6078366 0.6127417 0.7754292 0.8557398 0.8649413 0.9235453 0.9667743 0.9927773 1.0479358 1.0808178 1.1402006 1.1693787 1.2616286 1.2999613 1.3564150 1.3702726 1.4564667 1.5554532 1.5934501 1.6090441 1.6094829 1.6579632 1.7027302 1.7295140 1.7758939 1.8840522 1.9211006 1.9779945 1.9968775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29016 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252543 -3.2446546 -3.2446502 -3.2397206 -3.2397120 -3.2142402 -3.2142254 -1.9876629 -1.9874625 -1.9839141 -1.9836843 -1.9834776 -1.9834016 -1.9815306 -1.9814362 -1.9779557 -1.9778352 -1.9777503 -1.9775867 -1.9773222 -1.9770833 -1.9768419 -1.9765907 -1.9748020 -1.9745528 -1.9731664 -1.9729761 -0.4027727 -0.2846076 -0.1670298 -0.1637435 0.1781049 0.2031110 0.2891229 0.4377313 0.4507946 0.4885643 0.5165951 0.5419577 0.5426996 0.5472960 0.5767183 0.5975998 0.6078339 0.6127242 0.7757088 0.8560501 0.8646395 0.9234332 0.9665347 0.9928058 1.0476279 1.0807007 1.1405326 1.1688992 1.2617084 1.2990406 1.3559802 1.3696371 1.4566047 1.5553633 1.5941571 1.6089861 1.6100871 1.6575805 1.7030429 1.7301718 1.7756594 1.8846970 1.9219725 1.9773195 1.9975921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29116 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252543 -3.2446546 -3.2446503 -3.2397206 -3.2397120 -3.2142402 -3.2142254 -1.9876624 -1.9874628 -1.9839136 -1.9836850 -1.9834778 -1.9834017 -1.9815300 -1.9814365 -1.9779554 -1.9778350 -1.9777503 -1.9775873 -1.9773222 -1.9770843 -1.9768410 -1.9765907 -1.9748013 -1.9745534 -1.9731657 -1.9729768 -0.4025762 -0.2848903 -0.1670033 -0.1637845 0.1778973 0.2027594 0.2898081 0.4378199 0.4509555 0.4886889 0.5166863 0.5419443 0.5426833 0.5474510 0.5766055 0.5975292 0.6078313 0.6127067 0.7759900 0.8563611 0.8643411 0.9233204 0.9662930 0.9928320 1.0473222 1.0805832 1.1408657 1.1684225 1.2617872 1.2981229 1.3555443 1.3690033 1.4567437 1.5552703 1.5948652 1.6089277 1.6106929 1.6571991 1.7033580 1.7308324 1.7754245 1.8853363 1.9228447 1.9766470 1.9983076 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29217 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252543 -3.2446546 -3.2446503 -3.2397206 -3.2397120 -3.2142402 -3.2142254 -1.9876619 -1.9874630 -1.9839131 -1.9836857 -1.9834780 -1.9834018 -1.9815295 -1.9814367 -1.9779550 -1.9778348 -1.9777503 -1.9775879 -1.9773223 -1.9770854 -1.9768402 -1.9765908 -1.9748007 -1.9745540 -1.9731650 -1.9729776 -0.4023790 -0.2851736 -0.1669768 -0.1638249 0.1776906 0.2024091 0.2904941 0.4379084 0.4511147 0.4888099 0.5167780 0.5419310 0.5426669 0.5476069 0.5764914 0.5974585 0.6078288 0.6126892 0.7762729 0.8566730 0.8640463 0.9232067 0.9660493 0.9928558 1.0470188 1.0804654 1.1412000 1.1679487 1.2618648 1.2972083 1.3551071 1.3683715 1.4568839 1.5551744 1.5955744 1.6088688 1.6113002 1.6568191 1.7036754 1.7314958 1.7751890 1.8859700 1.9237163 1.9759780 1.9990240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29317 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252543 -3.2446546 -3.2446503 -3.2397206 -3.2397120 -3.2142401 -3.2142255 -1.9876614 -1.9874632 -1.9839126 -1.9836863 -1.9834781 -1.9834019 -1.9815289 -1.9814370 -1.9779547 -1.9778346 -1.9777503 -1.9775884 -1.9773223 -1.9770864 -1.9768393 -1.9765908 -1.9748000 -1.9745546 -1.9731643 -1.9729783 -0.4021812 -0.2854577 -0.1669505 -0.1638645 0.1774847 0.2020601 0.2911808 0.4379971 0.4512724 0.4889271 0.5168701 0.5419176 0.5426506 0.5477638 0.5763759 0.5973877 0.6078264 0.6126716 0.7765574 0.8569856 0.8637550 0.9230923 0.9658035 0.9928771 1.0467179 1.0803472 1.1415355 1.1674778 1.2619412 1.2962970 1.3546686 1.3677418 1.4570251 1.5550754 1.5962847 1.6088095 1.6119092 1.6564404 1.7039952 1.7321619 1.7749532 1.8865983 1.9245864 1.9753132 1.9997413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29418 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252543 -3.2446546 -3.2446503 -3.2397205 -3.2397121 -3.2142401 -3.2142255 -1.9876608 -1.9874634 -1.9839121 -1.9836870 -1.9834783 -1.9834020 -1.9815284 -1.9814373 -1.9779544 -1.9778345 -1.9777503 -1.9775890 -1.9773224 -1.9770874 -1.9768385 -1.9765909 -1.9747993 -1.9745552 -1.9731636 -1.9729791 -0.4019828 -0.2857424 -0.1669241 -0.1639035 0.1772798 0.2017122 0.2918683 0.4380857 0.4514285 0.4890407 0.5169628 0.5419043 0.5426343 0.5479215 0.5762591 0.5973168 0.6078241 0.6126540 0.7768436 0.8572990 0.8634672 0.9229771 0.9655556 0.9928959 1.0464194 1.0802286 1.1418721 1.1670099 1.2620161 1.2953891 1.3542286 1.3671142 1.4571673 1.5549734 1.5969960 1.6087498 1.6125197 1.6560630 1.7043174 1.7328308 1.7747169 1.8872213 1.9254540 1.9746539 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29518 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252543 -3.2446546 -3.2446503 -3.2397205 -3.2397121 -3.2142401 -3.2142255 -1.9876603 -1.9874637 -1.9839116 -1.9836877 -1.9834785 -1.9834021 -1.9815278 -1.9814376 -1.9779540 -1.9778343 -1.9777503 -1.9775896 -1.9773224 -1.9770884 -1.9768376 -1.9765910 -1.9747987 -1.9745558 -1.9731629 -1.9729798 -0.4017838 -0.2860279 -0.1668979 -0.1639418 0.1770757 0.2013656 0.2925566 0.4381743 0.4515830 0.4891505 0.5170559 0.5418910 0.5426180 0.5480802 0.5761409 0.5972458 0.6078218 0.6126364 0.7771314 0.8576132 0.8631830 0.9228611 0.9653056 0.9929121 1.0461235 1.0801096 1.1422098 1.1665450 1.2620895 1.2944849 1.3537870 1.3664890 1.4573106 1.5548685 1.5977083 1.6086898 1.6131318 1.6556870 1.7046420 1.7335023 1.7744801 1.8878391 1.9263181 1.9740010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29618 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252543 -3.2446546 -3.2446503 -3.2397205 -3.2397121 -3.2142401 -3.2142255 -1.9876598 -1.9874639 -1.9839111 -1.9836883 -1.9834787 -1.9834021 -1.9815272 -1.9814379 -1.9779537 -1.9778341 -1.9777503 -1.9775901 -1.9773225 -1.9770895 -1.9768368 -1.9765910 -1.9747980 -1.9745564 -1.9731622 -1.9729806 -0.4015842 -0.2863140 -0.1668717 -0.1639795 0.1768724 0.2010203 0.2932455 0.4382630 0.4517359 0.4892566 0.5171495 0.5418778 0.5426018 0.5482397 0.5760213 0.5971747 0.6078196 0.6126188 0.7774208 0.8579281 0.8629023 0.9227444 0.9650535 0.9929258 1.0458301 1.0799902 1.1425486 1.1660831 1.2621610 1.2935845 1.3533437 1.3658663 1.4574549 1.5547606 1.5984215 1.6086293 1.6137454 1.6553123 1.7049690 1.7341764 1.7742430 1.8884518 1.9271773 1.9733559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29719 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252543 -3.2446546 -3.2446503 -3.2397205 -3.2397121 -3.2142400 -3.2142256 -1.9876593 -1.9874641 -1.9839106 -1.9836890 -1.9834788 -1.9834022 -1.9815267 -1.9814382 -1.9779533 -1.9778340 -1.9777502 -1.9775907 -1.9773225 -1.9770905 -1.9768359 -1.9765911 -1.9747973 -1.9745570 -1.9731614 -1.9729813 -0.4013839 -0.2866008 -0.1668456 -0.1640165 0.1766701 0.2006762 0.2939353 0.4383516 0.4518871 0.4893590 0.5172437 0.5418645 0.5425856 0.5484001 0.5759004 0.5971036 0.6078176 0.6126011 0.7777119 0.8582439 0.8626252 0.9226268 0.9647993 0.9929367 1.0455394 1.0798705 1.1428886 1.1656243 1.2622306 1.2926882 1.3528985 1.3652462 1.4576003 1.5546499 1.5991356 1.6085686 1.6143606 1.6549389 1.7052984 1.7348532 1.7740054 1.8890595 1.9280304 1.9727199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29819 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252543 -3.2446545 -3.2446503 -3.2397205 -3.2397122 -3.2142400 -3.2142256 -1.9876588 -1.9874643 -1.9839101 -1.9836897 -1.9834790 -1.9834023 -1.9815261 -1.9814384 -1.9779530 -1.9778338 -1.9777502 -1.9775913 -1.9773225 -1.9770915 -1.9768351 -1.9765912 -1.9747967 -1.9745576 -1.9731607 -1.9729821 -0.4011830 -0.2868883 -0.1668196 -0.1640529 0.1764686 0.2003333 0.2946257 0.4384403 0.4520368 0.4894577 0.5173382 0.5418514 0.5425694 0.5485613 0.5757781 0.5970323 0.6078156 0.6125835 0.7780047 0.8585603 0.8623517 0.9225085 0.9645430 0.9929448 1.0452513 1.0797504 1.1432298 1.1651685 1.2622979 1.2917962 1.3524514 1.3646289 1.4577467 1.5545363 1.5998504 1.6085075 1.6149773 1.6545669 1.7056303 1.7355326 1.7737673 1.8896623 1.9288758 1.9720945 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29920 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252544 -3.2446545 -3.2446503 -3.2397204 -3.2397122 -3.2142400 -3.2142256 -1.9876582 -1.9874646 -1.9839096 -1.9836904 -1.9834792 -1.9834024 -1.9815255 -1.9814387 -1.9779526 -1.9778336 -1.9777502 -1.9775919 -1.9773226 -1.9770925 -1.9768342 -1.9765912 -1.9747960 -1.9745582 -1.9731600 -1.9729828 -0.4009815 -0.2871765 -0.1667937 -0.1640886 0.1762680 0.1999917 0.2953169 0.4385290 0.4521849 0.4895527 0.5174333 0.5418382 0.5425532 0.5487233 0.5756544 0.5969609 0.6078137 0.6125658 0.7782991 0.8588776 0.8620818 0.9223894 0.9642846 0.9929502 1.0449661 1.0796298 1.1435721 1.1647158 1.2623627 1.2909089 1.3520021 1.3640146 1.4578941 1.5544198 1.6005661 1.6084462 1.6155956 1.6541962 1.7059646 1.7362146 1.7735289 1.8902603 1.9297118 1.9714815 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30020 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252544 -3.2446545 -3.2446503 -3.2397204 -3.2397122 -3.2142399 -3.2142256 -1.9876577 -1.9874648 -1.9839091 -1.9836910 -1.9834793 -1.9834024 -1.9815250 -1.9814390 -1.9779523 -1.9778335 -1.9777502 -1.9775925 -1.9773226 -1.9770935 -1.9768333 -1.9765913 -1.9747953 -1.9745588 -1.9731593 -1.9729836 -0.4007794 -0.2874653 -0.1667678 -0.1641237 0.1760683 0.1996514 0.2960087 0.4386177 0.4523313 0.4896439 0.5175289 0.5418251 0.5425370 0.5488862 0.5755294 0.5968895 0.6078119 0.6125481 0.7785952 0.8591956 0.8618156 0.9222695 0.9640240 0.9929527 1.0446837 1.0795089 1.1439155 1.1642662 1.2624247 1.2900264 1.3515506 1.3634034 1.4580426 1.5543004 1.6012824 1.6083846 1.6162154 1.6538269 1.7063014 1.7368991 1.7732900 1.8908537 1.9305367 1.9708828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30120 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252544 -3.2446545 -3.2446503 -3.2397204 -3.2397123 -3.2142399 -3.2142257 -1.9876572 -1.9874650 -1.9839085 -1.9836917 -1.9834795 -1.9834025 -1.9815244 -1.9814393 -1.9779520 -1.9778333 -1.9777501 -1.9775930 -1.9773226 -1.9770945 -1.9768325 -1.9765914 -1.9747946 -1.9745594 -1.9731586 -1.9729843 -0.4005767 -0.2877547 -0.1667420 -0.1641581 0.1758695 0.1993123 0.2967013 0.4387064 0.4524762 0.4897315 0.5176249 0.5418120 0.5425209 0.5490498 0.5754030 0.5968180 0.6078101 0.6125304 0.7788929 0.8595143 0.8615529 0.9221488 0.9637613 0.9929523 1.0444041 1.0793877 1.1442600 1.1638198 1.2624836 1.2891492 1.3510966 1.3627954 1.4581920 1.5541783 1.6019994 1.6083228 1.6168367 1.6534589 1.7066406 1.7375862 1.7730507 1.8914424 1.9313481 1.9703005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30221 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252544 -3.2446545 -3.2446503 -3.2397204 -3.2397123 -3.2142399 -3.2142257 -1.9876567 -1.9874652 -1.9839080 -1.9836924 -1.9834797 -1.9834026 -1.9815238 -1.9814396 -1.9779516 -1.9778331 -1.9777501 -1.9775936 -1.9773227 -1.9770955 -1.9768316 -1.9765915 -1.9747940 -1.9745600 -1.9731579 -1.9729851 -0.4003733 -0.2880448 -0.1667163 -0.1641919 0.1756717 0.1989745 0.2973945 0.4387951 0.4526194 0.4898154 0.5177213 0.5417989 0.5425048 0.5492142 0.5752752 0.5967463 0.6078085 0.6125126 0.7791922 0.8598339 0.8612940 0.9220273 0.9634964 0.9929489 1.0441275 1.0792660 1.1446057 1.1633765 1.2625390 1.2882777 1.3506401 1.3621909 1.4583425 1.5540534 1.6027170 1.6082608 1.6174595 1.6530923 1.7069823 1.7382758 1.7728110 1.8920266 1.9321438 1.9697370 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30321 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252544 -3.2446545 -3.2446504 -3.2397203 -3.2397123 -3.2142399 -3.2142257 -1.9876561 -1.9874655 -1.9839075 -1.9836931 -1.9834798 -1.9834027 -1.9815232 -1.9814399 -1.9779513 -1.9778330 -1.9777501 -1.9775942 -1.9773227 -1.9770965 -1.9768308 -1.9765916 -1.9747933 -1.9745606 -1.9731572 -1.9729858 -0.4001694 -0.2883355 -0.1666907 -0.1642251 0.1754747 0.1986379 0.2980885 0.4388838 0.4527611 0.4898955 0.5178183 0.5417859 0.5424888 0.5493793 0.5751461 0.5966746 0.6078069 0.6124949 0.7794933 0.8601541 0.8610387 0.9219050 0.9632294 0.9929424 1.0438540 1.0791440 1.1449525 1.1629365 1.2625904 1.2874123 1.3501809 1.3615900 1.4584940 1.5539257 1.6034352 1.6081985 1.6180839 1.6527270 1.7073264 1.7389678 1.7725709 1.8926064 1.9329212 1.9691950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30422 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252544 -3.2446545 -3.2446504 -3.2397203 -3.2397123 -3.2142398 -3.2142258 -1.9876556 -1.9874657 -1.9839070 -1.9836937 -1.9834800 -1.9834027 -1.9815227 -1.9814402 -1.9779509 -1.9778328 -1.9777500 -1.9775948 -1.9773227 -1.9770975 -1.9768299 -1.9765917 -1.9747926 -1.9745612 -1.9731564 -1.9729866 -0.3999648 -0.2886269 -0.1666652 -0.1642576 0.1752787 0.1983026 0.2987830 0.4389725 0.4529011 0.4899720 0.5179156 0.5417729 0.5424727 0.5495452 0.5750156 0.5966028 0.6078055 0.6124771 0.7797960 0.8604752 0.8607871 0.9217818 0.9629603 0.9929329 1.0435835 1.0790216 1.1453005 1.1624996 1.2626374 1.2865536 1.3497188 1.3609929 1.4586465 1.5537953 1.6041539 1.6081361 1.6187097 1.6523630 1.7076731 1.7396623 1.7723304 1.8931818 1.9336771 1.9686774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30522 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252544 -3.2446545 -3.2446504 -3.2397203 -3.2397124 -3.2142398 -3.2142258 -1.9876551 -1.9874659 -1.9839065 -1.9836944 -1.9834802 -1.9834028 -1.9815221 -1.9814404 -1.9779505 -1.9778327 -1.9777500 -1.9775953 -1.9773227 -1.9770985 -1.9768290 -1.9765917 -1.9747919 -1.9745617 -1.9731557 -1.9729873 -0.3997596 -0.2889189 -0.1666397 -0.1642895 0.1750835 0.1979685 0.2994783 0.4390613 0.4530396 0.4900447 0.5180135 0.5417600 0.5424567 0.5497118 0.5748837 0.5965309 0.6078041 0.6124593 0.7801003 0.8605391 0.8607969 0.9216579 0.9626889 0.9929202 1.0433162 1.0788988 1.1456496 1.1620661 1.2626794 1.2857021 1.3492537 1.3603998 1.4588000 1.5536621 1.6048731 1.6080736 1.6193370 1.6520004 1.7080222 1.7403593 1.7720895 1.8937530 1.9344084 1.9681876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30622 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252544 -3.2446544 -3.2446504 -3.2397203 -3.2397124 -3.2142398 -3.2142258 -1.9876546 -1.9874661 -1.9839059 -1.9836951 -1.9834803 -1.9834029 -1.9815215 -1.9814407 -1.9779502 -1.9778325 -1.9777499 -1.9775959 -1.9773228 -1.9770995 -1.9768282 -1.9765918 -1.9747913 -1.9745623 -1.9731550 -1.9729881 -0.3995538 -0.2892114 -0.1666144 -0.1643209 0.1748893 0.1976358 0.3001742 0.4391500 0.4531764 0.4901138 0.5181118 0.5417471 0.5424407 0.5498791 0.5747505 0.5964589 0.6078028 0.6124415 0.7804063 0.8602949 0.8611194 0.9215332 0.9624154 0.9929042 1.0430520 1.0787757 1.1459998 1.1616358 1.2627157 1.2848585 1.3487853 1.3598108 1.4589545 1.5535263 1.6055927 1.6080109 1.6199659 1.6516392 1.7083738 1.7410587 1.7718482 1.8943199 1.9351115 1.9677293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30723 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252545 -3.2446544 -3.2446504 -3.2397203 -3.2397124 -3.2142397 -3.2142258 -1.9876540 -1.9874664 -1.9839054 -1.9836958 -1.9834805 -1.9834029 -1.9815210 -1.9814410 -1.9779498 -1.9778324 -1.9777499 -1.9775965 -1.9773228 -1.9771005 -1.9768273 -1.9765919 -1.9747906 -1.9745629 -1.9731543 -1.9729888 -0.3993474 -0.2895046 -0.1665891 -0.1643515 0.1746961 0.1973043 0.3008707 0.4392387 0.4533117 0.4901791 0.5182105 0.5417342 0.5424248 0.5500470 0.5746160 0.5963868 0.6078016 0.6124237 0.7807139 0.8600544 0.8614427 0.9214077 0.9621398 0.9928850 1.0427912 1.0786521 1.1463512 1.1612088 1.2627455 1.2840235 1.3483137 1.3592261 1.4591100 1.5533879 1.6063127 1.6079481 1.6205962 1.6512793 1.7087279 1.7417605 1.7716064 1.8948826 1.9357823 1.9673064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30823 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252545 -3.2446544 -3.2446504 -3.2397202 -3.2397124 -3.2142397 -3.2142259 -1.9876535 -1.9874666 -1.9839049 -1.9836964 -1.9834807 -1.9834030 -1.9815204 -1.9814413 -1.9779495 -1.9778322 -1.9777498 -1.9775971 -1.9773228 -1.9771015 -1.9768264 -1.9765920 -1.9747899 -1.9745635 -1.9731535 -1.9729896 -0.3991403 -0.2897984 -0.1665639 -0.1643816 0.1745037 0.1969741 0.3015679 0.4393275 0.4534453 0.4902408 0.5183096 0.5417214 0.5424088 0.5502156 0.5744800 0.5963146 0.6078004 0.6124058 0.7810233 0.8598176 0.8617667 0.9212814 0.9618619 0.9928625 1.0425336 1.0785282 1.1467037 1.1607851 1.2627681 1.2831981 1.3478385 1.3586458 1.4592665 1.5532468 1.6070331 1.6078852 1.6212279 1.6509207 1.7090845 1.7424647 1.7713643 1.8954413 1.9364165 1.9669233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30924 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252545 -3.2446544 -3.2446504 -3.2397202 -3.2397125 -3.2142397 -3.2142259 -1.9876530 -1.9874668 -1.9839043 -1.9836971 -1.9834808 -1.9834031 -1.9815198 -1.9814416 -1.9779491 -1.9778321 -1.9777498 -1.9775977 -1.9773228 -1.9771025 -1.9768256 -1.9765921 -1.9747892 -1.9745641 -1.9731528 -1.9729903 -0.3989327 -0.2900928 -0.1665389 -0.1644111 0.1743124 0.1966451 0.3022656 0.4394163 0.4535774 0.4902987 0.5184092 0.5417086 0.5423929 0.5503848 0.5743427 0.5962423 0.6077994 0.6123880 0.7813342 0.8595846 0.8620915 0.9211542 0.9615819 0.9928365 1.0422795 1.0784040 1.1470573 1.1603648 1.2627825 1.2823832 1.3473597 1.3580702 1.4594239 1.5531031 1.6077537 1.6078222 1.6218612 1.6505636 1.7094436 1.7431712 1.7711218 1.8959958 1.9370096 1.9665847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31024 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252545 -3.2446544 -3.2446504 -3.2397202 -3.2397125 -3.2142396 -3.2142259 -1.9876524 -1.9874671 -1.9839038 -1.9836978 -1.9834810 -1.9834032 -1.9815192 -1.9814419 -1.9779488 -1.9778319 -1.9777497 -1.9775982 -1.9773228 -1.9771035 -1.9768247 -1.9765922 -1.9747886 -1.9745647 -1.9731521 -1.9729911 -0.3987245 -0.2903877 -0.1665139 -0.1644400 0.1741219 0.1963175 0.3029640 0.4395050 0.4537078 0.4903530 0.5185093 0.5416958 0.5423771 0.5505547 0.5742041 0.5961699 0.6077985 0.6123701 0.7816469 0.8593553 0.8624169 0.9210263 0.9612996 0.9928071 1.0420288 1.0782793 1.1474120 1.1599478 1.2627875 1.2815800 1.3468771 1.3574994 1.4595824 1.5529568 1.6077592 1.6084745 1.6224959 1.6502077 1.7098052 1.7438800 1.7708789 1.8965463 1.9375568 1.9662953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31124 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252545 -3.2446544 -3.2446504 -3.2397202 -3.2397125 -3.2142396 -3.2142260 -1.9876519 -1.9874673 -1.9839033 -1.9836985 -1.9834812 -1.9834032 -1.9815187 -1.9814422 -1.9779484 -1.9778318 -1.9777496 -1.9775988 -1.9773228 -1.9771045 -1.9768238 -1.9765923 -1.9747879 -1.9745653 -1.9731514 -1.9729918 -0.3985156 -0.2906833 -0.1664890 -0.1644683 0.1739324 0.1959911 0.3036630 0.4395938 0.4538367 0.4904036 0.5186097 0.5416831 0.5423613 0.5507251 0.5740641 0.5960975 0.6077976 0.6123522 0.7819612 0.8591297 0.8627432 0.9208975 0.9610152 0.9927741 1.0417817 1.0781543 1.1477679 1.1595343 1.2627818 1.2807898 1.3463905 1.3569336 1.4597418 1.5528080 1.6076961 1.6091956 1.6231321 1.6498532 1.7101692 1.7445912 1.7706357 1.8970928 1.9380532 1.9660601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31225 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252545 -3.2446544 -3.2446504 -3.2397201 -3.2397126 -3.2142396 -3.2142260 -1.9876514 -1.9874675 -1.9839027 -1.9836992 -1.9834813 -1.9834033 -1.9815181 -1.9814425 -1.9779481 -1.9778317 -1.9777496 -1.9775994 -1.9773228 -1.9771055 -1.9768230 -1.9765924 -1.9747872 -1.9745659 -1.9731507 -1.9729925 -0.3983061 -0.2909794 -0.1664642 -0.1644960 0.1737439 0.1956660 0.3043626 0.4396826 0.4539640 0.4904505 0.5187106 0.5416704 0.5423455 0.5508961 0.5739228 0.5960249 0.6077968 0.6123343 0.7822771 0.8589079 0.8630701 0.9207679 0.9607286 0.9927376 1.0415381 1.0780289 1.1481249 1.1591241 1.2627639 1.2800141 1.3458999 1.3563728 1.4599021 1.5526566 1.6076331 1.6099168 1.6237697 1.6495001 1.7105359 1.7453047 1.7703920 1.8976353 1.9384941 1.9658838 1.9998947 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31325 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252545 -3.2446544 -3.2446504 -3.2397201 -3.2397126 -3.2142396 -3.2142260 -1.9876508 -1.9874678 -1.9839022 -1.9836999 -1.9834815 -1.9834034 -1.9815175 -1.9814427 -1.9779477 -1.9778315 -1.9777495 -1.9776000 -1.9773228 -1.9771064 -1.9768221 -1.9765926 -1.9747865 -1.9745665 -1.9731499 -1.9729933 -0.3980961 -0.2912760 -0.1664395 -0.1645231 0.1735564 0.1953422 0.3050628 0.4397713 0.4540897 0.4904937 0.5188118 0.5416578 0.5423297 0.5510677 0.5737802 0.5959522 0.6077961 0.6123164 0.7825947 0.8586899 0.8633978 0.9206375 0.9604397 0.9926974 1.0412982 1.0779032 1.1484831 1.1587175 1.2627321 1.2792546 1.3454051 1.3558173 1.4600635 1.5525027 1.6075700 1.6106381 1.6244087 1.6491483 1.7109050 1.7460204 1.7701479 1.8981738 1.9388749 1.9657711 1.9996768 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31426 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252545 -3.2446544 -3.2446504 -3.2397201 -3.2397126 -3.2142395 -3.2142260 -1.9876503 -1.9874680 -1.9839016 -1.9837005 -1.9834816 -1.9834034 -1.9815169 -1.9814430 -1.9779473 -1.9778314 -1.9777494 -1.9776006 -1.9773228 -1.9771074 -1.9768212 -1.9765927 -1.9747859 -1.9745671 -1.9731492 -1.9729940 -0.3978854 -0.2915733 -0.1664149 -0.1645497 0.1733698 0.1950197 0.3057635 0.4398601 0.4542138 0.4905333 0.5189135 0.5416452 0.5423140 0.5512398 0.5736362 0.5958795 0.6077956 0.6122985 0.7829140 0.8584757 0.8637262 0.9205063 0.9601487 0.9926536 1.0410619 1.0777770 1.1488423 1.1583142 1.2626845 1.2785132 1.3449059 1.3552672 1.4602258 1.5523464 1.6075070 1.6113595 1.6250492 1.6487979 1.7112766 1.7467384 1.7699035 1.8987082 1.9391919 1.9657260 1.9994446 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31526 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252546 -3.2446543 -3.2446504 -3.2397201 -3.2397126 -3.2142395 -3.2142261 -1.9876498 -1.9874682 -1.9839011 -1.9837012 -1.9834818 -1.9834035 -1.9815164 -1.9814433 -1.9779470 -1.9778313 -1.9777493 -1.9776011 -1.9773228 -1.9771084 -1.9768203 -1.9765928 -1.9747852 -1.9745677 -1.9731485 -1.9729948 -0.3976741 -0.2918710 -0.1663904 -0.1645756 0.1731842 0.1946985 0.3064648 0.4399489 0.4543363 0.4905691 0.5190156 0.5416326 0.5422983 0.5514125 0.5734909 0.5958066 0.6077950 0.6122805 0.7832349 0.8582653 0.8640553 0.9203742 0.9598554 0.9926060 1.0408294 1.0776505 1.1492027 1.1579145 1.2626190 1.2777923 1.3444024 1.3547225 1.4603891 1.5521876 1.6074440 1.6120808 1.6256912 1.6484488 1.7116507 1.7474587 1.7696587 1.8992386 1.9394418 1.9657516 1.9991984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31627 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252546 -3.2446543 -3.2446505 -3.2397200 -3.2397127 -3.2142395 -3.2142261 -1.9876492 -1.9874684 -1.9839005 -1.9837019 -1.9834820 -1.9834035 -1.9815158 -1.9814436 -1.9779466 -1.9778311 -1.9777492 -1.9776017 -1.9773228 -1.9771094 -1.9768195 -1.9765929 -1.9747845 -1.9745682 -1.9731477 -1.9729955 -0.3974622 -0.2921693 -0.1663660 -0.1646010 0.1729995 0.1943786 0.3071667 0.4400376 0.4544572 0.4906013 0.5191181 0.5416201 0.5422826 0.5515856 0.5733443 0.5957337 0.6077946 0.6122626 0.7835575 0.8580587 0.8643852 0.9202413 0.9595599 0.9925546 1.0406008 1.0775237 1.1495643 1.1575183 1.2625330 1.2770941 1.3438943 1.3541834 1.4605533 1.5520264 1.6073811 1.6128022 1.6263345 1.6481011 1.7120274 1.7481811 1.7694135 1.8997649 1.9396226 1.9658503 1.9989383 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31727 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252546 -3.2446543 -3.2446505 -3.2397200 -3.2397127 -3.2142394 -3.2142261 -1.9876487 -1.9874687 -1.9839000 -1.9837026 -1.9834821 -1.9834036 -1.9815152 -1.9814439 -1.9779462 -1.9778310 -1.9777491 -1.9776023 -1.9773228 -1.9771103 -1.9768186 -1.9765930 -1.9747838 -1.9745688 -1.9731470 -1.9729963 -0.3972497 -0.2924682 -0.1663417 -0.1646259 0.1728159 0.1940600 0.3078691 0.4401264 0.4545766 0.4906298 0.5192210 0.5416076 0.5422670 0.5517592 0.5731963 0.5956607 0.6077943 0.6122446 0.7838817 0.8578558 0.8647158 0.9201077 0.9592622 0.9924994 1.0403759 1.0773964 1.1499269 1.1571256 1.2624238 1.2764215 1.3433817 1.3536500 1.4607184 1.5518628 1.6073182 1.6135235 1.6269793 1.6477547 1.7124065 1.7489057 1.7691679 1.9002871 1.9397331 1.9660232 1.9986644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31827 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252546 -3.2446543 -3.2446505 -3.2397200 -3.2397127 -3.2142394 -3.2142262 -1.9876482 -1.9874689 -1.9838994 -1.9837033 -1.9834823 -1.9834037 -1.9815146 -1.9814442 -1.9779459 -1.9778309 -1.9777490 -1.9776029 -1.9773228 -1.9771113 -1.9768177 -1.9765931 -1.9747832 -1.9745694 -1.9731463 -1.9729970 -0.3970366 -0.2927675 -0.1663175 -0.1646502 0.1726332 0.1937427 0.3085720 0.4402152 0.4546944 0.4906547 0.5193242 0.5415952 0.5422514 0.5519332 0.5730471 0.5955875 0.6077941 0.6122266 0.7842076 0.8576568 0.8650471 0.9199731 0.9589623 0.9924403 1.0401550 1.0772688 1.1502907 1.1567365 1.2622887 1.2757773 1.3428644 1.3531223 1.4608846 1.5516969 1.6072555 1.6142446 1.6276255 1.6474097 1.7127882 1.7496326 1.7689220 1.9008050 1.9397738 1.9662700 1.9983769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31928 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252546 -3.2446543 -3.2446505 -3.2397200 -3.2397127 -3.2142394 -3.2142262 -1.9876476 -1.9874691 -1.9838989 -1.9837040 -1.9834824 -1.9834037 -1.9815140 -1.9814445 -1.9779455 -1.9778308 -1.9777489 -1.9776035 -1.9773228 -1.9771123 -1.9768168 -1.9765933 -1.9747825 -1.9745700 -1.9731455 -1.9729978 -0.3968229 -0.2930674 -0.1662934 -0.1646739 0.1724515 0.1934267 0.3092755 0.4403039 0.4548106 0.4906758 0.5194279 0.5415828 0.5422359 0.5521077 0.5728965 0.5955143 0.6077939 0.6122086 0.7845352 0.8574616 0.8653791 0.9198378 0.9586602 0.9923772 1.0399381 1.0771409 1.1506556 1.1563510 1.2621246 1.2751646 1.3423424 1.3526004 1.4610516 1.5515285 1.6071928 1.6149656 1.6282730 1.6470661 1.7131724 1.7503615 1.7686757 1.9013185 1.9397460 1.9665896 1.9980761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32028 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252546 -3.2446543 -3.2446505 -3.2397199 -3.2397128 -3.2142393 -3.2142262 -1.9876471 -1.9874694 -1.9838983 -1.9837047 -1.9834826 -1.9834038 -1.9815135 -1.9814448 -1.9779451 -1.9778306 -1.9777488 -1.9776041 -1.9773228 -1.9771132 -1.9768160 -1.9765934 -1.9747818 -1.9745706 -1.9731448 -1.9729985 -0.3966086 -0.2933678 -0.1662694 -0.1646970 0.1722708 0.1931120 0.3099795 0.4403926 0.4549252 0.4906933 0.5195319 0.5415705 0.5422204 0.5522826 0.5727447 0.5954410 0.6077939 0.6121906 0.7848644 0.8572703 0.8657118 0.9197016 0.9583558 0.9923101 1.0397252 1.0770126 1.1510216 1.1559690 1.2619284 1.2745863 1.3418158 1.3520844 1.4612196 1.5513579 1.6071303 1.6156864 1.6289220 1.6467238 1.7135591 1.7510927 1.7684290 1.9018276 1.9396524 1.9669795 1.9977620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32129 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252546 -3.2446543 -3.2446505 -3.2397199 -3.2397128 -3.2142393 -3.2142262 -1.9876465 -1.9874696 -1.9838978 -1.9837053 -1.9834827 -1.9834038 -1.9815129 -1.9814451 -1.9779448 -1.9778305 -1.9777487 -1.9776046 -1.9773228 -1.9771142 -1.9768151 -1.9765935 -1.9747811 -1.9745712 -1.9731441 -1.9729993 -0.3963937 -0.2936687 -0.1662455 -0.1647197 0.1720912 0.1927986 0.3106839 0.4404814 0.4550383 0.4907072 0.5196363 0.5415582 0.5422049 0.5524580 0.5725915 0.5953676 0.6077939 0.6121726 0.7851952 0.8570827 0.8660453 0.9195646 0.9580492 0.9922390 1.0395164 1.0768839 1.1513887 1.1555907 1.2616973 1.2740454 1.3412844 1.3515742 1.4613886 1.5511850 1.6070679 1.6164070 1.6295724 1.6463829 1.7139483 1.7518259 1.7681819 1.9023320 1.9394965 1.9674364 1.9974348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32229 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252546 -3.2446543 -3.2446505 -3.2397199 -3.2397128 -3.2142393 -3.2142263 -1.9876460 -1.9874699 -1.9838972 -1.9837060 -1.9834829 -1.9834039 -1.9815123 -1.9814454 -1.9779444 -1.9778304 -1.9777486 -1.9776052 -1.9773228 -1.9771152 -1.9768142 -1.9765937 -1.9747804 -1.9745718 -1.9731433 -1.9730000 -0.3961782 -0.2939701 -0.1662217 -0.1647418 0.1719125 0.1924865 0.3113889 0.4405701 0.4551499 0.4907174 0.5197410 0.5415459 0.5421895 0.5526336 0.5724371 0.5952940 0.6077940 0.6121546 0.7855277 0.8568990 0.8663794 0.9194268 0.9577404 0.9921638 1.0393117 1.0767548 1.1517570 1.1552160 1.2614287 1.2735445 1.3407483 1.3510698 1.4615584 1.5510098 1.6070057 1.6171273 1.6302242 1.6460434 1.7143400 1.7525613 1.7679345 1.9028317 1.9392825 1.9679564 1.9970947 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32329 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252547 -3.2446542 -3.2446505 -3.2397199 -3.2397129 -3.2142392 -3.2142263 -1.9876455 -1.9874701 -1.9838966 -1.9837067 -1.9834831 -1.9834040 -1.9815117 -1.9814457 -1.9779440 -1.9778303 -1.9777485 -1.9776058 -1.9773228 -1.9771161 -1.9768133 -1.9765938 -1.9747798 -1.9745723 -1.9731426 -1.9730007 -0.3959621 -0.2942720 -0.1661981 -0.1647633 0.1717348 0.1921757 0.3120944 0.4406588 0.4552599 0.4907239 0.5198462 0.5415337 0.5421741 0.5528097 0.5722815 0.5952204 0.6077942 0.6121365 0.7858619 0.8567191 0.8667143 0.9192881 0.9574293 0.9920844 1.0391111 1.0766254 1.1521263 1.1548450 1.2611206 1.2730857 1.3402075 1.3505713 1.4617292 1.5508324 1.6069436 1.6178472 1.6308773 1.6457052 1.7147343 1.7532987 1.7676867 1.9033263 1.9390150 1.9685351 1.9967418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32430 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252547 -3.2446542 -3.2446505 -3.2397198 -3.2397129 -3.2142392 -3.2142263 -1.9876449 -1.9874703 -1.9838961 -1.9837074 -1.9834832 -1.9834040 -1.9815111 -1.9814460 -1.9779437 -1.9778302 -1.9777484 -1.9776064 -1.9773228 -1.9771171 -1.9768124 -1.9765939 -1.9747791 -1.9745729 -1.9731419 -1.9730015 -0.3957454 -0.2945743 -0.1661745 -0.1647843 0.1715582 0.1918663 0.3128003 0.4407475 0.4553683 0.4907268 0.5199516 0.5415216 0.5421587 0.5529861 0.5721245 0.5951467 0.6077945 0.6121185 0.7861977 0.8565431 0.8670499 0.9191486 0.9571160 0.9920009 1.0389148 1.0764957 1.1524968 1.1544777 1.2607715 1.2726703 1.3396621 1.3500786 1.4619010 1.5506527 1.6068818 1.6185667 1.6315318 1.6453683 1.7151310 1.7540382 1.7674385 1.9038155 1.9386990 1.9691678 1.9963764 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32530 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252547 -3.2446542 -3.2446505 -3.2397198 -3.2397129 -3.2142392 -3.2142264 -1.9876444 -1.9874706 -1.9838955 -1.9837081 -1.9834834 -1.9834041 -1.9815106 -1.9814462 -1.9779433 -1.9778301 -1.9777483 -1.9776070 -1.9773227 -1.9771180 -1.9768115 -1.9765941 -1.9747784 -1.9745735 -1.9731411 -1.9730022 -0.3955281 -0.2948772 -0.1661511 -0.1648048 0.1713826 0.1915581 0.3135068 0.4408362 0.4554752 0.4907261 0.5200575 0.5415094 0.5421434 0.5531628 0.5719663 0.5950729 0.6077949 0.6121004 0.7865352 0.8563708 0.8673861 0.9190082 0.9568005 0.9919132 1.0387227 1.0763655 1.1528684 1.1541140 1.2603809 1.2722989 1.3391121 1.3495916 1.4620736 1.5504709 1.6068201 1.6192859 1.6321877 1.6450329 1.7155303 1.7547798 1.7671900 1.9042992 1.9383394 1.9698501 1.9959987 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32631 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252547 -3.2446542 -3.2446505 -3.2397198 -3.2397129 -3.2142391 -3.2142264 -1.9876438 -1.9874708 -1.9838949 -1.9837088 -1.9834835 -1.9834041 -1.9815100 -1.9814465 -1.9779429 -1.9778300 -1.9777481 -1.9776076 -1.9773227 -1.9771190 -1.9768107 -1.9765942 -1.9747777 -1.9745741 -1.9731404 -1.9730030 -0.3953102 -0.2951805 -0.1661278 -0.1648248 0.1712080 0.1912513 0.3142136 0.4409248 0.4555805 0.4907217 0.5201636 0.5414974 0.5421281 0.5533398 0.5718069 0.5949990 0.6077954 0.6120824 0.7868743 0.8562025 0.8677231 0.9188671 0.9564828 0.9918212 1.0385349 1.0762351 1.1532412 1.1537541 1.2599494 1.2719710 1.3385576 1.3491104 1.4622472 1.5502869 1.6067587 1.6200046 1.6328449 1.6446988 1.7159320 1.7555234 1.7669411 1.9047769 1.9379411 1.9705774 1.9956087 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32731 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252547 -3.2446542 -3.2446505 -3.2397198 -3.2397130 -3.2142391 -3.2142264 -1.9876433 -1.9874710 -1.9838944 -1.9837095 -1.9834837 -1.9834042 -1.9815094 -1.9814468 -1.9779425 -1.9778299 -1.9777480 -1.9776082 -1.9773227 -1.9771199 -1.9768098 -1.9765944 -1.9747770 -1.9745747 -1.9731397 -1.9730037 -0.3950917 -0.2954843 -0.1661046 -0.1648443 0.1710344 0.1909458 0.3149210 0.4410135 0.4556843 0.4907136 0.5202702 0.5414854 0.5421129 0.5535171 0.5716463 0.5949250 0.6077960 0.6120643 0.7872150 0.8560379 0.8680607 0.9187251 0.9561628 0.9917249 1.0383515 1.0761042 1.1533980 1.1536150 1.2594781 1.2716855 1.3379987 1.3486347 1.4624217 1.5501008 1.6066975 1.6207227 1.6335035 1.6443660 1.7163363 1.7562690 1.7666918 1.9052482 1.9375089 1.9713454 1.9952068 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32831 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252547 -3.2446542 -3.2446505 -3.2397197 -3.2397130 -3.2142391 -3.2142264 -1.9876428 -1.9874713 -1.9838938 -1.9837102 -1.9834838 -1.9834042 -1.9815088 -1.9814471 -1.9779422 -1.9778298 -1.9777479 -1.9776087 -1.9773227 -1.9771208 -1.9768089 -1.9765945 -1.9747764 -1.9745753 -1.9731389 -1.9730045 -0.3948727 -0.2957885 -0.1660815 -0.1648632 0.1708619 0.1906417 0.3156287 0.4411021 0.4557866 0.4907019 0.5203770 0.5414734 0.5420977 0.5536947 0.5714844 0.5948508 0.6077966 0.6120462 0.7875574 0.8558772 0.8683991 0.9185822 0.9558406 0.9916243 1.0381724 1.0759730 1.1530455 1.1539900 1.2589692 1.2714402 1.3374354 1.3481647 1.4625971 1.5499126 1.6066366 1.6214404 1.6341634 1.6440347 1.7167430 1.7570166 1.7664421 1.9057127 1.9370472 1.9721502 1.9947930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32932 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252547 -3.2446542 -3.2446506 -3.2397197 -3.2397130 -3.2142390 -3.2142265 -1.9876422 -1.9874715 -1.9838932 -1.9837109 -1.9834840 -1.9834043 -1.9815082 -1.9814474 -1.9779418 -1.9778297 -1.9777477 -1.9776093 -1.9773226 -1.9771218 -1.9768080 -1.9765947 -1.9747757 -1.9745758 -1.9731382 -1.9730052 -0.3946530 -0.2960932 -0.1660585 -0.1648817 0.1706904 0.1903388 0.3163369 0.4411907 0.4558873 0.4906866 0.5204842 0.5414615 0.5420826 0.5538725 0.5713213 0.5947766 0.6077974 0.6120281 0.7879014 0.8557204 0.8687382 0.9184385 0.9555161 0.9915193 1.0379977 1.0758415 1.1526969 1.1543660 1.2584251 1.2712325 1.3368679 1.3477000 1.4627734 1.5497223 1.6065759 1.6221574 1.6348247 1.6437047 1.7171522 1.7577662 1.7661921 1.9061697 1.9365603 1.9729883 1.9943676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33032 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252548 -3.2446542 -3.2446506 -3.2397197 -3.2397130 -3.2142390 -3.2142265 -1.9876417 -1.9874717 -1.9838926 -1.9837116 -1.9834841 -1.9834043 -1.9815076 -1.9814477 -1.9779414 -1.9778296 -1.9777476 -1.9776099 -1.9773226 -1.9771227 -1.9768071 -1.9765948 -1.9747750 -1.9745764 -1.9731374 -1.9730059 -0.3944327 -0.2963983 -0.1660356 -0.1648996 0.1705199 0.1900373 0.3170455 0.4412792 0.4559865 0.4906676 0.5205917 0.5414496 0.5420675 0.5540505 0.5711571 0.5947023 0.6077982 0.6120100 0.7882471 0.8555674 0.8690779 0.9182940 0.9551895 0.9914100 1.0378274 1.0757096 1.1523521 1.1547432 1.2578489 1.2710596 1.3362963 1.3472407 1.4629506 1.5495299 1.6065155 1.6228738 1.6354873 1.6433761 1.7175639 1.7585178 1.7659418 1.9066185 1.9360521 1.9738562 1.9939307 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33133 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252548 -3.2446541 -3.2446506 -3.2397197 -3.2397131 -3.2142390 -3.2142265 -1.9876411 -1.9874720 -1.9838920 -1.9837123 -1.9834843 -1.9834044 -1.9815071 -1.9814480 -1.9779410 -1.9778295 -1.9777474 -1.9776105 -1.9773226 -1.9771237 -1.9768062 -1.9765950 -1.9747743 -1.9745770 -1.9731367 -1.9730067 -0.3942118 -0.2967038 -0.1660129 -0.1649171 0.1703505 0.1897372 0.3177546 0.4413678 0.4560842 0.4906450 0.5206995 0.5414378 0.5420524 0.5542287 0.5709916 0.5946279 0.6077991 0.6119919 0.7885944 0.8554182 0.8694183 0.9181486 0.9548606 0.9912963 1.0376616 1.0755773 1.1520110 1.1551215 1.2572437 1.2709183 1.3357207 1.3467865 1.4631287 1.5493355 1.6064554 1.6235896 1.6361513 1.6430488 1.7179781 1.7592714 1.7656910 1.9070585 1.9355266 1.9747510 1.9934825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33233 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252548 -3.2446541 -3.2446506 -3.2397196 -3.2397131 -3.2142390 -3.2142266 -1.9876406 -1.9874722 -1.9838915 -1.9837130 -1.9834844 -1.9834044 -1.9815065 -1.9814483 -1.9779407 -1.9778294 -1.9777473 -1.9776111 -1.9773225 -1.9771246 -1.9768054 -1.9765951 -1.9747736 -1.9745776 -1.9731360 -1.9730074 -0.3939904 -0.2970098 -0.1659903 -0.1649340 0.1701822 0.1894383 0.3184640 0.4414563 0.4561804 0.4906188 0.5208076 0.5414260 0.5420374 0.5544072 0.5708250 0.5945534 0.6078001 0.6119738 0.7889433 0.8552729 0.8697594 0.9180024 0.9545294 0.9911781 1.0375003 1.0754447 1.1516738 1.1555010 1.2566127 1.2708055 1.3351412 1.3463375 1.4633077 1.5491391 1.6063956 1.6243046 1.6368165 1.6427229 1.7183948 1.7600268 1.7654399 1.9074887 1.9349872 1.9756701 1.9930233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252548 -3.2446541 -3.2446506 -3.2397196 -3.2397131 -3.2142389 -3.2142266 -1.9876400 -1.9874725 -1.9838909 -1.9837136 -1.9834845 -1.9834045 -1.9815059 -1.9814486 -1.9779403 -1.9778293 -1.9777471 -1.9776117 -1.9773225 -1.9771255 -1.9768045 -1.9765953 -1.9747730 -1.9745782 -1.9731352 -1.9730082 -0.3937683 -0.2973162 -0.1659678 -0.1649505 0.1700149 0.1891408 0.3191738 0.4415447 0.4562751 0.4905889 0.5209160 0.5414143 0.5420224 0.5545858 0.5706572 0.5944787 0.6078013 0.6119556 0.7892939 0.8551314 0.8701012 0.9178554 0.9541961 0.9910555 1.0373435 1.0753118 1.1513405 1.1558815 1.2559590 1.2707181 1.3345581 1.3458934 1.4634877 1.5489407 1.6063362 1.6250189 1.6374831 1.6423984 1.7188140 1.7607843 1.7651885 1.9079081 1.9344375 1.9766110 1.9925532 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33434 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252548 -3.2446541 -3.2446506 -3.2397196 -3.2397132 -3.2142389 -3.2142266 -1.9876395 -1.9874727 -1.9838903 -1.9837143 -1.9834847 -1.9834045 -1.9815053 -1.9814489 -1.9779399 -1.9778293 -1.9777470 -1.9776123 -1.9773224 -1.9771264 -1.9768036 -1.9765955 -1.9747723 -1.9745787 -1.9731345 -1.9730089 -0.3935457 -0.2976230 -0.1659454 -0.1649665 0.1698486 0.1888447 0.3198840 0.4416332 0.4563683 0.4905554 0.5210248 0.5414026 0.5420075 0.5547645 0.5704883 0.5944040 0.6078025 0.6119375 0.7896461 0.8549938 0.8704437 0.9177075 0.9538605 0.9909284 1.0371912 1.0751784 1.1510110 1.1562631 1.2552852 1.2706533 1.3339714 1.3454542 1.4636685 1.5487404 1.6062770 1.6257324 1.6381510 1.6420752 1.7192356 1.7615436 1.7649366 1.9083155 1.9338808 1.9775717 1.9920723 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33534 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252548 -3.2446541 -3.2446506 -3.2397196 -3.2397132 -3.2142389 -3.2142267 -1.9876389 -1.9874729 -1.9838897 -1.9837150 -1.9834848 -1.9834046 -1.9815047 -1.9814492 -1.9779395 -1.9778292 -1.9777468 -1.9776129 -1.9773224 -1.9771274 -1.9768027 -1.9765956 -1.9747716 -1.9745793 -1.9731337 -1.9730096 -0.3933224 -0.2979302 -0.1659232 -0.1649820 0.1696835 0.1885499 0.3205946 0.4417216 0.4564600 0.4905183 0.5211338 0.5413910 0.5419927 0.5549434 0.5703182 0.5943292 0.6078037 0.6119194 0.7899999 0.8548600 0.8707869 0.9175588 0.9535227 0.9907969 1.0370434 1.0750448 1.1506853 1.1566459 1.2545941 1.2706085 1.3333812 1.3450196 1.4638502 1.5485381 1.6062183 1.6264451 1.6388202 1.6417534 1.7196596 1.7623048 1.7646845 1.9087095 1.9333205 1.9785503 1.9915810 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33635 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252548 -3.2446541 -3.2446506 -3.2397195 -3.2397132 -3.2142388 -3.2142267 -1.9876384 -1.9874732 -1.9838891 -1.9837157 -1.9834850 -1.9834046 -1.9815041 -1.9814495 -1.9779391 -1.9778291 -1.9777466 -1.9776134 -1.9773224 -1.9771283 -1.9768018 -1.9765958 -1.9747709 -1.9745799 -1.9731330 -1.9730104 -0.3930986 -0.2982379 -0.1659010 -0.1649971 0.1695194 0.1882564 0.3213055 0.4418100 0.4565502 0.4904775 0.5212431 0.5413794 0.5419778 0.5551224 0.5701471 0.5942542 0.6078051 0.6119012 0.7903554 0.8547300 0.8711307 0.9174092 0.9531827 0.9906608 1.0369002 1.0749108 1.1503636 1.1570297 1.2538880 1.2705815 1.3327878 1.3445896 1.4640328 1.5483340 1.6061599 1.6271569 1.6394907 1.6414330 1.7200862 1.7630679 1.7644319 1.9090884 1.9327598 1.9795450 1.9910793 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33735 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252548 -3.2446541 -3.2446506 -3.2397195 -3.2397132 -3.2142388 -3.2142267 -1.9876378 -1.9874734 -1.9838885 -1.9837164 -1.9834851 -1.9834047 -1.9815036 -1.9814498 -1.9779387 -1.9778290 -1.9777465 -1.9776140 -1.9773223 -1.9771292 -1.9768009 -1.9765960 -1.9747702 -1.9745805 -1.9731322 -1.9730111 -0.3928742 -0.2985459 -0.1658790 -0.1650117 0.1693564 0.1879643 0.3220168 0.4418983 0.4566389 0.4904331 0.5213527 0.5413679 0.5419630 0.5553015 0.5699748 0.5941792 0.6078066 0.6118831 0.7907124 0.8546038 0.8714752 0.9172588 0.9528405 0.9905203 1.0367616 1.0747764 1.1500458 1.1574147 1.2531689 1.2705701 1.3321913 1.3441639 1.4642162 1.5481279 1.6061018 1.6278678 1.6401624 1.6411140 1.7205151 1.7638328 1.7641790 1.9094504 1.9322022 1.9805546 1.9905675 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33835 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446540 -3.2446506 -3.2397195 -3.2397133 -3.2142388 -3.2142267 -1.9876373 -1.9874737 -1.9838879 -1.9837171 -1.9834853 -1.9834047 -1.9815030 -1.9814501 -1.9779384 -1.9778290 -1.9777463 -1.9776146 -1.9773223 -1.9771301 -1.9768000 -1.9765962 -1.9747696 -1.9745811 -1.9731315 -1.9730119 -0.3926492 -0.2988543 -0.1658572 -0.1650258 0.1691944 0.1876735 0.3227284 0.4419866 0.4567262 0.4903851 0.5214626 0.5413565 0.5419483 0.5554807 0.5698014 0.5941040 0.6078082 0.6118649 0.7910711 0.8544815 0.8718204 0.9171076 0.9524961 0.9903752 1.0366275 1.0746417 1.1497319 1.1578008 1.2524387 1.2705725 1.3315918 1.3437426 1.4644006 1.5479200 1.6060442 1.6285778 1.6407963 1.6408355 1.7209465 1.7639257 1.7645997 1.9097933 1.9316511 1.9815775 1.9900457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33936 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446540 -3.2446506 -3.2397195 -3.2397133 -3.2142387 -3.2142268 -1.9876367 -1.9874739 -1.9838873 -1.9837178 -1.9834854 -1.9834048 -1.9815024 -1.9814504 -1.9779380 -1.9778289 -1.9777461 -1.9776152 -1.9773222 -1.9771310 -1.9767991 -1.9765963 -1.9747689 -1.9745816 -1.9731307 -1.9730126 -0.3924236 -0.2991630 -0.1658354 -0.1650395 0.1690336 0.1873841 0.3234404 0.4420748 0.4568119 0.4903335 0.5215727 0.5413451 0.5419336 0.5556600 0.5696270 0.5940288 0.6078098 0.6118468 0.7914314 0.8543630 0.8721663 0.9169555 0.9521495 0.9902256 1.0364981 1.0745067 1.1494220 1.1581880 1.2516990 1.2705872 1.3309894 1.3433253 1.4645858 1.5477103 1.6059869 1.6292867 1.6404800 1.6415098 1.7213803 1.7636720 1.7653683 1.9101147 1.9311104 1.9826127 1.9895141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34036 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252549 -3.2446540 -3.2446506 -3.2397194 -3.2397133 -3.2142387 -3.2142268 -1.9876362 -1.9874742 -1.9838867 -1.9837185 -1.9834855 -1.9834048 -1.9815018 -1.9814507 -1.9779376 -1.9778289 -1.9777459 -1.9776158 -1.9773222 -1.9771319 -1.9767982 -1.9765965 -1.9747682 -1.9745822 -1.9731300 -1.9730133 -0.3921975 -0.2994722 -0.1658138 -0.1650527 0.1688738 0.1870961 0.3241527 0.4421630 0.4568962 0.4902782 0.5216832 0.5413337 0.5419190 0.5558393 0.5694515 0.5939534 0.6078116 0.6118286 0.7917933 0.8542483 0.8725128 0.9168025 0.9518006 0.9900715 1.0363732 1.0743713 1.1491160 1.1585762 1.2509511 1.2706128 1.3303844 1.3429121 1.4647719 1.5474987 1.6059301 1.6299947 1.6401651 1.6421854 1.7218166 1.7634180 1.7661388 1.9104117 1.9305838 1.9836590 1.9889729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34137 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252548 -3.2446539 -3.2446497 -3.2397189 -3.2397133 -3.2142379 -3.2142265 -1.9876348 -1.9874638 -1.9838591 -1.9836805 -1.9834820 -1.9834038 -1.9814907 -1.9814262 -1.9779206 -1.9777855 -1.9777390 -1.9776082 -1.9773217 -1.9771229 -1.9767971 -1.9765748 -1.9747675 -1.9745769 -1.9731202 -1.9729867 -0.3919707 -0.2997817 -0.1657923 -0.1650650 0.1687151 0.1868093 0.3248653 0.4422530 0.4569804 0.4902194 0.5217939 0.5413226 0.5419078 0.5560214 0.5692761 0.5938779 0.6078169 0.6118203 0.7921572 0.8541383 0.8728620 0.9166488 0.9514500 0.9899130 1.0362530 1.0742357 1.1488147 1.1589656 1.2501964 1.2706481 1.3297768 1.3425029 1.4649590 1.5472857 1.6058768 1.6307015 1.6398517 1.6428633 1.7222558 1.7631639 1.7669116 1.9106818 1.9300763 1.9847157 1.9884238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34237 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252548 -3.2446539 -3.2446498 -3.2397189 -3.2397134 -3.2142379 -3.2142265 -1.9876342 -1.9874641 -1.9838585 -1.9836812 -1.9834821 -1.9834039 -1.9814902 -1.9814266 -1.9779203 -1.9777857 -1.9777387 -1.9776088 -1.9773217 -1.9771239 -1.9767962 -1.9765750 -1.9747668 -1.9745775 -1.9731194 -1.9729874 -0.3917434 -0.3000916 -0.1657710 -0.1650774 0.1685576 0.1865240 0.3255781 0.4423411 0.4570618 0.4901569 0.5219048 0.5413114 0.5418932 0.5562008 0.5690986 0.5938023 0.6078189 0.6118021 0.7925223 0.8540311 0.8732098 0.9164942 0.9510968 0.9897499 1.0361372 1.0740997 1.1485167 1.1593561 1.2494358 1.2706920 1.3291668 1.3420972 1.4651468 1.5470706 1.6058208 1.6314073 1.6395396 1.6435414 1.7226968 1.7629092 1.7676857 1.9109201 1.9295909 1.9857817 1.9878640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34337 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252548 -3.2446539 -3.2446498 -3.2397188 -3.2397134 -3.2142379 -3.2142266 -1.9876337 -1.9874644 -1.9838579 -1.9836819 -1.9834823 -1.9834039 -1.9814897 -1.9814269 -1.9779199 -1.9777859 -1.9777384 -1.9776094 -1.9773216 -1.9771248 -1.9767953 -1.9765752 -1.9747661 -1.9745781 -1.9731187 -1.9729881 -0.3915155 -0.3004018 -0.1657498 -0.1650893 0.1684011 0.1862400 0.3262913 0.4424291 0.4571417 0.4900907 0.5220160 0.5413002 0.5418788 0.5563801 0.5689200 0.5937266 0.6078209 0.6117839 0.7928890 0.8539278 0.8735583 0.9163388 0.9507415 0.9895823 1.0360261 1.0739633 1.1482226 1.1597477 1.2486702 1.2707436 1.3285545 1.3416952 1.4653355 1.5468538 1.6057653 1.6321119 1.6392288 1.6442208 1.7231403 1.7626541 1.7684615 1.9111234 1.9291330 1.9868565 1.9872952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34438 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252548 -3.2446539 -3.2446498 -3.2397188 -3.2397134 -3.2142378 -3.2142266 -1.9876331 -1.9874646 -1.9838573 -1.9836826 -1.9834824 -1.9834039 -1.9814891 -1.9814273 -1.9779195 -1.9777861 -1.9777380 -1.9776100 -1.9773216 -1.9771257 -1.9767944 -1.9765755 -1.9747654 -1.9745787 -1.9731180 -1.9729888 -0.3912870 -0.3007124 -0.1657287 -0.1651008 0.1682457 0.1859574 0.3270048 0.4425171 0.4572202 0.4900210 0.5221275 0.5412890 0.5418643 0.5565595 0.5687405 0.5936508 0.6078230 0.6117657 0.7932573 0.8538283 0.8739075 0.9161825 0.9503839 0.9894102 1.0359195 1.0738265 1.1479326 1.1601404 1.2479005 1.2708021 1.3279401 1.3412966 1.4655251 1.5466353 1.6057102 1.6328154 1.6389193 1.6449014 1.7235861 1.7623986 1.7692392 1.9112876 1.9287073 1.9867175 1.9879392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34538 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252549 -3.2446539 -3.2446498 -3.2397188 -3.2397134 -3.2142378 -3.2142266 -1.9876326 -1.9874649 -1.9838567 -1.9836833 -1.9834825 -1.9834040 -1.9814886 -1.9814277 -1.9779191 -1.9777863 -1.9777377 -1.9776105 -1.9773215 -1.9771266 -1.9767935 -1.9765757 -1.9747648 -1.9745793 -1.9731172 -1.9729895 -0.3910579 -0.3010233 -0.1657078 -0.1651118 0.1680914 0.1856761 0.3277185 0.4426050 0.4572973 0.4899476 0.5222391 0.5412780 0.5418499 0.5567388 0.5685600 0.5935749 0.6078251 0.6117475 0.7936272 0.8537325 0.8742573 0.9160253 0.9500242 0.9892337 1.0358175 1.0736894 1.1476466 1.1605342 1.2471274 1.2708669 1.3273237 1.3409013 1.4657155 1.5464151 1.6056557 1.6335176 1.6386113 1.6455832 1.7240342 1.7621427 1.7700186 1.9114083 1.9283189 1.9861311 1.9890293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34639 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252549 -3.2446539 -3.2446498 -3.2397188 -3.2397135 -3.2142378 -3.2142267 -1.9876320 -1.9874652 -1.9838561 -1.9836840 -1.9834827 -1.9834040 -1.9814881 -1.9814280 -1.9779187 -1.9777865 -1.9777373 -1.9776111 -1.9773214 -1.9771276 -1.9767926 -1.9765759 -1.9747641 -1.9745799 -1.9731165 -1.9729902 -0.3908283 -0.3013345 -0.1656869 -0.1651224 0.1679383 0.1853963 0.3284325 0.4426928 0.4573729 0.4898707 0.5223510 0.5412670 0.5418356 0.5569180 0.5683785 0.5934988 0.6078274 0.6117293 0.7939987 0.8536405 0.8746078 0.9158673 0.9496623 0.9890527 1.0357200 1.0735520 1.1473647 1.1609291 1.2463515 1.2709373 1.3267053 1.3405093 1.4659068 1.5461932 1.6056016 1.6342186 1.6383046 1.6462663 1.7244847 1.7618865 1.7707997 1.9114815 1.9279724 1.9855361 1.9901263 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34739 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252549 -3.2446539 -3.2446498 -3.2397187 -3.2397135 -3.2142377 -3.2142267 -1.9876315 -1.9874654 -1.9838554 -1.9836847 -1.9834828 -1.9834040 -1.9814875 -1.9814284 -1.9779184 -1.9777867 -1.9777370 -1.9776117 -1.9773213 -1.9771285 -1.9767917 -1.9765762 -1.9747634 -1.9745805 -1.9731157 -1.9729909 -0.3905980 -0.3016461 -0.1656663 -0.1651326 0.1677862 0.1851177 0.3291468 0.4427806 0.4574471 0.4897901 0.5224632 0.5412560 0.5418213 0.5570972 0.5681961 0.5934227 0.6078298 0.6117111 0.7943717 0.8535522 0.8749589 0.9157085 0.9492983 0.9888672 1.0356270 1.0734143 1.1470868 1.1613251 1.2455733 1.2710129 1.3260852 1.3401204 1.4660990 1.5459697 1.6055480 1.6349183 1.6379993 1.6469506 1.7249376 1.7616299 1.7715826 1.9115032 1.9276723 1.9849329 1.9912296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34839 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252549 -3.2446538 -3.2446498 -3.2397187 -3.2397135 -3.2142377 -3.2142267 -1.9876309 -1.9874657 -1.9838548 -1.9836854 -1.9834829 -1.9834041 -1.9814870 -1.9814288 -1.9779180 -1.9777869 -1.9777367 -1.9776123 -1.9773213 -1.9771294 -1.9767908 -1.9765764 -1.9747627 -1.9745812 -1.9731150 -1.9729916 -0.3903672 -0.3019580 -0.1656457 -0.1651424 0.1676353 0.1848406 0.3298613 0.4428683 0.4575199 0.4897058 0.5225755 0.5412451 0.5418071 0.5572763 0.5680128 0.5933464 0.6078322 0.6116929 0.7947463 0.8534677 0.8753107 0.9155489 0.9489322 0.9886774 1.0355385 1.0732762 1.1468129 1.1617222 1.2447933 1.2710931 1.3254634 1.3397345 1.4662920 1.5457446 1.6054949 1.6356167 1.6376954 1.6476361 1.7253927 1.7613729 1.7723672 1.9114701 1.9274226 1.9843214 1.9923389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34940 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252549 -3.2446538 -3.2446498 -3.2397187 -3.2397135 -3.2142377 -3.2142268 -1.9876304 -1.9874660 -1.9838542 -1.9836861 -1.9834831 -1.9834041 -1.9814865 -1.9814291 -1.9779176 -1.9777871 -1.9777363 -1.9776129 -1.9773212 -1.9771303 -1.9767899 -1.9765766 -1.9747620 -1.9745818 -1.9731142 -1.9729923 -0.3901358 -0.3022702 -0.1656253 -0.1651518 0.1674855 0.1845648 0.3305760 0.4429559 0.4575913 0.4896180 0.5226881 0.5412343 0.5417930 0.5574553 0.5678286 0.5932700 0.6078348 0.6116747 0.7951225 0.8533869 0.8756631 0.9153884 0.9485639 0.9884831 1.0354545 1.0731378 1.1465431 1.1621204 1.2440119 1.2711776 1.3248401 1.3393516 1.4664858 1.5455179 1.6054423 1.6363137 1.6373929 1.6483228 1.7258502 1.7611156 1.7731535 1.9113796 1.9272260 1.9837020 1.9934536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35040 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252549 -3.2446538 -3.2446498 -3.2397187 -3.2397136 -3.2142376 -3.2142268 -1.9876298 -1.9874663 -1.9838536 -1.9836868 -1.9834832 -1.9834041 -1.9814859 -1.9814295 -1.9779172 -1.9777873 -1.9777359 -1.9776135 -1.9773211 -1.9771312 -1.9767890 -1.9765769 -1.9747614 -1.9745824 -1.9731134 -1.9729930 -0.3899039 -0.3025828 -0.1656051 -0.1651608 0.1673369 0.1842904 0.3312910 0.4430435 0.4576613 0.4895265 0.5228009 0.5412235 0.5417788 0.5576342 0.5676436 0.5931935 0.6078374 0.6116565 0.7955003 0.8533099 0.8760161 0.9152271 0.9481934 0.9882845 1.0353750 1.0729991 1.1462774 1.1625197 1.2432295 1.2712659 1.3242153 1.3389715 1.4666805 1.5452897 1.6053902 1.6370093 1.6370917 1.6490107 1.7263100 1.7608579 1.7739415 1.9112303 1.9270845 1.9830747 1.9945734 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35141 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252549 -3.2446538 -3.2446498 -3.2397186 -3.2397136 -3.2142376 -3.2142268 -1.9876293 -1.9874665 -1.9838530 -1.9836875 -1.9834833 -1.9834041 -1.9814854 -1.9814298 -1.9779168 -1.9777875 -1.9777356 -1.9776141 -1.9773210 -1.9771321 -1.9767881 -1.9765771 -1.9747607 -1.9745830 -1.9731127 -1.9729937 -0.3896713 -0.3028956 -0.1655850 -0.1651694 0.1671893 0.1840174 0.3320061 0.4431309 0.4577299 0.4894314 0.5229139 0.5412128 0.5417648 0.5578130 0.5674577 0.5931169 0.6078401 0.6116382 0.7958796 0.8532365 0.8763698 0.9150649 0.9478209 0.9880816 1.0352999 1.0728600 1.1460159 1.1629201 1.2424464 1.2713579 1.3235891 1.3385941 1.4668760 1.5450599 1.6053387 1.6367920 1.6377034 1.6496998 1.7267720 1.7605998 1.7747312 1.9110222 1.9269985 1.9824397 1.9956981 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35241 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252550 -3.2446538 -3.2446499 -3.2397186 -3.2397136 -3.2142376 -3.2142268 -1.9876287 -1.9874668 -1.9838523 -1.9836882 -1.9834835 -1.9834042 -1.9814849 -1.9814302 -1.9779164 -1.9777877 -1.9777352 -1.9776147 -1.9773209 -1.9771330 -1.9767872 -1.9765774 -1.9747600 -1.9745836 -1.9731119 -1.9729944 -0.3894382 -0.3032087 -0.1655650 -0.1651776 0.1670430 0.1837458 0.3327215 0.4432183 0.4577972 0.4893327 0.5230271 0.5412021 0.5417508 0.5579916 0.5672709 0.5930401 0.6078430 0.6116200 0.7962605 0.8531668 0.8767241 0.9149019 0.9474462 0.9878743 1.0352292 1.0727206 1.1457584 1.1633216 1.2416629 1.2714531 1.3229617 1.3382193 1.4670724 1.5448286 1.6052878 1.6364936 1.6383961 1.6503901 1.7272363 1.7603413 1.7755225 1.9107563 1.9269673 1.9817973 1.9968271 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35341 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252550 -3.2446538 -3.2446499 -3.2397186 -3.2397137 -3.2142375 -3.2142269 -1.9876282 -1.9874671 -1.9838517 -1.9836889 -1.9834836 -1.9834042 -1.9814843 -1.9814306 -1.9779161 -1.9777879 -1.9777349 -1.9776153 -1.9773209 -1.9771339 -1.9767863 -1.9765776 -1.9747593 -1.9745842 -1.9731112 -1.9729951 -0.3892045 -0.3035221 -0.1655452 -0.1651855 0.1668977 0.1834755 0.3334370 0.4433056 0.4578630 0.4892304 0.5231405 0.5411915 0.5417368 0.5581701 0.5670833 0.5929633 0.6078459 0.6116018 0.7966429 0.8531008 0.8770791 0.9147381 0.9470695 0.9876628 1.0351629 1.0725809 1.1455050 1.1637241 1.2408793 1.2715514 1.3223331 1.3378470 1.4672696 1.5445958 1.6052374 1.6361966 1.6390873 1.6510815 1.7277028 1.7600824 1.7763155 1.9104349 1.9269889 1.9811475 1.9979604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35442 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252550 -3.2446538 -3.2446499 -3.2397185 -3.2397137 -3.2142375 -3.2142269 -1.9876276 -1.9874673 -1.9838511 -1.9836896 -1.9834837 -1.9834042 -1.9814838 -1.9814309 -1.9779157 -1.9777881 -1.9777345 -1.9776159 -1.9773208 -1.9771348 -1.9767854 -1.9765779 -1.9747586 -1.9745848 -1.9731104 -1.9729958 -0.3889703 -0.3038358 -0.1655255 -0.1651929 0.1667536 0.1832066 0.3341527 0.4433929 0.4579275 0.4891244 0.5232541 0.5411810 0.5417230 0.5583484 0.5668950 0.5928863 0.6078489 0.6115836 0.7970269 0.8530385 0.8774347 0.9145734 0.9466907 0.9874471 1.0351009 1.0724408 1.1452558 1.1641278 1.2400958 1.2716526 1.3217034 1.3374773 1.4674677 1.5443615 1.6051876 1.6359009 1.6397770 1.6517742 1.7281715 1.7598232 1.7771101 1.9100611 1.9270606 1.9804905 1.9990975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35542 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252550 -3.2446538 -3.2446499 -3.2397185 -3.2397137 -3.2142375 -3.2142269 -1.9876271 -1.9874676 -1.9838504 -1.9836903 -1.9834838 -1.9834042 -1.9814833 -1.9814313 -1.9779153 -1.9777884 -1.9777341 -1.9776165 -1.9773207 -1.9771357 -1.9767845 -1.9765781 -1.9747580 -1.9745854 -1.9731097 -1.9729965 -0.3887355 -0.3041497 -0.1655060 -0.1652000 0.1666106 0.1829392 0.3348686 0.4434800 0.4579906 0.4890148 0.5233679 0.5411705 0.5417091 0.5585265 0.5667059 0.5928092 0.6078520 0.6115654 0.7974124 0.8529798 0.8777909 0.9144079 0.9463098 0.9872271 1.0350432 1.0723004 1.1450107 1.1645326 1.2393126 1.2717564 1.3210727 1.3371099 1.4676665 1.5441257 1.6051384 1.6356067 1.6404651 1.6524679 1.7286424 1.7595636 1.7779064 1.9096387 1.9271788 1.9798265 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35643 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252550 -3.2446537 -3.2446499 -3.2397185 -3.2397137 -3.2142374 -3.2142270 -1.9876265 -1.9874679 -1.9838498 -1.9836910 -1.9834840 -1.9834043 -1.9814827 -1.9814317 -1.9779149 -1.9777886 -1.9777337 -1.9776171 -1.9773206 -1.9771366 -1.9767836 -1.9765784 -1.9747573 -1.9745860 -1.9731089 -1.9729972 -0.3885001 -0.3044640 -0.1654866 -0.1652067 0.1664688 0.1826731 0.3355847 0.4435670 0.4580524 0.4889016 0.5234819 0.5411601 0.5416954 0.5587044 0.5665160 0.5927319 0.6078551 0.6115472 0.7977994 0.8529248 0.8781478 0.9142416 0.9459268 0.9870030 1.0349897 1.0721598 1.1447697 1.1649384 1.2385299 1.2718627 1.3204411 1.3367448 1.4678662 1.5438886 1.6050897 1.6353138 1.6411516 1.6531629 1.7291155 1.7593036 1.7787043 1.9091720 1.9273396 1.9791557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35743 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252550 -3.2446537 -3.2446499 -3.2397185 -3.2397138 -3.2142374 -3.2142270 -1.9876260 -1.9874682 -1.9838492 -1.9836918 -1.9834841 -1.9834043 -1.9814822 -1.9814320 -1.9779145 -1.9777888 -1.9777334 -1.9776177 -1.9773205 -1.9771375 -1.9767827 -1.9765787 -1.9747566 -1.9745866 -1.9731082 -1.9729979 -0.3882641 -0.3047785 -0.1654674 -0.1652130 0.1663282 0.1824084 0.3363009 0.4436539 0.4581128 0.4887847 0.5235960 0.5411497 0.5416816 0.5588821 0.5663255 0.5926546 0.6078584 0.6115289 0.7981880 0.8528734 0.8785053 0.9140745 0.9455418 0.9867748 1.0349405 1.0720187 1.1445329 1.1653454 1.2377479 1.2719713 1.3198087 1.3363820 1.4680668 1.5436500 1.6050417 1.6350223 1.6418364 1.6538590 1.7295908 1.7590432 1.7795038 1.9086652 1.9275388 1.9784781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35843 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252550 -3.2446537 -3.2446499 -3.2397184 -3.2397138 -3.2142374 -3.2142270 -1.9876254 -1.9874685 -1.9838485 -1.9836925 -1.9834842 -1.9834043 -1.9814817 -1.9814324 -1.9779141 -1.9777890 -1.9777330 -1.9776183 -1.9773204 -1.9771384 -1.9767818 -1.9765789 -1.9747559 -1.9745872 -1.9731074 -1.9729986 -0.3880276 -0.3050932 -0.1654483 -0.1652190 0.1661887 0.1821451 0.3370172 0.4437407 0.4581719 0.4886643 0.5237103 0.5411394 0.5416680 0.5590596 0.5661342 0.5925771 0.6078618 0.6115107 0.7985781 0.8528256 0.8788634 0.9139065 0.9451547 0.9865425 1.0348955 1.0718774 1.1443003 1.1657534 1.2369667 1.2720820 1.3191755 1.3360214 1.4682681 1.5434101 1.6049942 1.6347322 1.6425196 1.6545562 1.7300681 1.7587824 1.7803050 1.9081226 1.9277726 1.9777940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35944 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252550 -3.2446537 -3.2446499 -3.2397184 -3.2397138 -3.2142373 -3.2142271 -1.9876249 -1.9874687 -1.9838479 -1.9836932 -1.9834843 -1.9834043 -1.9814811 -1.9814327 -1.9779137 -1.9777892 -1.9777326 -1.9776189 -1.9773203 -1.9771393 -1.9767809 -1.9765792 -1.9747552 -1.9745878 -1.9731066 -1.9729993 -0.3877905 -0.3054082 -0.1654293 -0.1652246 0.1660504 0.1818831 0.3377337 0.4438274 0.4582296 0.4885402 0.5238248 0.5411292 0.5416544 0.5592368 0.5659423 0.5924995 0.6078652 0.6114925 0.7989697 0.8527814 0.8792221 0.9137378 0.9447657 0.9863061 1.0348546 1.0717357 1.1440718 1.1661625 1.2361864 1.2721948 1.3185416 1.3356628 1.4684703 1.5431687 1.6049474 1.6344435 1.6432010 1.6552546 1.7305476 1.7585213 1.7811077 1.9075481 1.9280370 1.9771035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36044 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446537 -3.2446499 -3.2397184 -3.2397138 -3.2142373 -3.2142271 -1.9876243 -1.9874690 -1.9838472 -1.9836939 -1.9834845 -1.9834043 -1.9814806 -1.9814331 -1.9779133 -1.9777895 -1.9777322 -1.9776195 -1.9773202 -1.9771402 -1.9767800 -1.9765795 -1.9747546 -1.9745884 -1.9731059 -1.9730000 -0.3875528 -0.3057235 -0.1654106 -0.1652299 0.1659133 0.1816226 0.3384502 0.4439140 0.4582860 0.4884124 0.5239395 0.5411190 0.5416409 0.5594138 0.5657497 0.5924217 0.6078688 0.6114743 0.7993628 0.8527408 0.8795814 0.9135682 0.9443746 0.9860658 1.0348178 1.0715938 1.1438475 1.1665727 1.2354072 1.2723096 1.3179070 1.3353064 1.4686733 1.5429261 1.6049012 1.6341561 1.6438808 1.6559541 1.7310291 1.7582597 1.7819120 1.9069456 1.9283287 1.9764067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36145 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446537 -3.2446499 -3.2397183 -3.2397139 -3.2142373 -3.2142271 -1.9876238 -1.9874693 -1.9838466 -1.9836946 -1.9834846 -1.9834044 -1.9814801 -1.9814335 -1.9779130 -1.9777897 -1.9777318 -1.9776201 -1.9773201 -1.9771411 -1.9767791 -1.9765797 -1.9747539 -1.9745890 -1.9731051 -1.9730007 -0.3873146 -0.3060389 -0.1653919 -0.1652348 0.1657773 0.1813635 0.3391669 0.4440005 0.4583411 0.4882811 0.5240543 0.5411089 0.5416274 0.5595904 0.5655566 0.5923439 0.6078724 0.6114561 0.7997574 0.8527037 0.8799414 0.9133978 0.9439815 0.9858216 1.0347850 1.0714515 1.1436274 1.1669840 1.2346293 1.2724262 1.3172719 1.3349519 1.4688771 1.5426821 1.6048557 1.6338702 1.6445587 1.6566547 1.7315127 1.7579978 1.7827178 1.9063183 1.9286445 1.9757038 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36245 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446537 -3.2446499 -3.2397183 -3.2397139 -3.2142372 -3.2142272 -1.9876232 -1.9874696 -1.9838459 -1.9836953 -1.9834847 -1.9834044 -1.9814795 -1.9814338 -1.9779126 -1.9777899 -1.9777314 -1.9776207 -1.9773200 -1.9771419 -1.9767782 -1.9765800 -1.9747532 -1.9745896 -1.9731044 -1.9730014 -0.3870758 -0.3063547 -0.1653734 -0.1652394 0.1656425 0.1811058 0.3398837 0.4440868 0.4583949 0.4881461 0.5241693 0.5410989 0.5416140 0.5597668 0.5653628 0.5922659 0.6078761 0.6114379 0.8001535 0.8526701 0.8803019 0.9132265 0.9435864 0.9855735 1.0347563 1.0713089 1.1434115 1.1673964 1.2338526 1.2725445 1.3166362 1.3345993 1.4690817 1.5424368 1.6048108 1.6335856 1.6452349 1.6573565 1.7319983 1.7577355 1.7835252 1.9056693 1.9289814 1.9749949 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36345 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446536 -3.2446500 -3.2397183 -3.2397139 -3.2142372 -3.2142272 -1.9876227 -1.9874698 -1.9838453 -1.9836960 -1.9834848 -1.9834044 -1.9814790 -1.9814342 -1.9779122 -1.9777902 -1.9777310 -1.9776213 -1.9773199 -1.9771428 -1.9767773 -1.9765803 -1.9747525 -1.9745902 -1.9731036 -1.9730021 -0.3868364 -0.3066706 -0.1653551 -0.1652436 0.1655089 0.1808495 0.3406005 0.4441730 0.4584474 0.4880074 0.5242844 0.5410889 0.5416006 0.5599428 0.5651686 0.5921877 0.6078799 0.6114197 0.8005511 0.8526401 0.8806631 0.9130545 0.9431893 0.9853215 1.0347314 1.0711660 1.1431999 1.1678098 1.2330774 1.2726644 1.3160001 1.3342487 1.4692872 1.5421903 1.6047666 1.6333024 1.6459092 1.6580593 1.7324859 1.7574727 1.7843342 1.9050012 1.9293370 1.9742801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36446 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446536 -3.2446500 -3.2397183 -3.2397140 -3.2142372 -3.2142272 -1.9876221 -1.9874701 -1.9838446 -1.9836967 -1.9834849 -1.9834044 -1.9814785 -1.9814346 -1.9779118 -1.9777904 -1.9777306 -1.9776219 -1.9773197 -1.9771437 -1.9767764 -1.9765806 -1.9747518 -1.9745908 -1.9731028 -1.9730027 -0.3865965 -0.3069868 -0.1653369 -0.1652475 0.1653764 0.1805946 0.3413174 0.4442591 0.4584986 0.4878652 0.5243996 0.5410790 0.5415873 0.5601185 0.5649738 0.5921095 0.6078838 0.6114016 0.8009502 0.8526135 0.8810249 0.9128817 0.9427903 0.9850658 1.0347105 1.0710227 1.1429924 1.1682244 1.2323037 1.2727860 1.3153636 1.3338999 1.4694934 1.5419425 1.6047230 1.6330206 1.6465817 1.6587632 1.7329754 1.7572096 1.7851447 1.9043165 1.9297092 1.9735597 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36546 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446536 -3.2446500 -3.2397182 -3.2397140 -3.2142371 -3.2142272 -1.9876215 -1.9874704 -1.9838440 -1.9836974 -1.9834851 -1.9834044 -1.9814779 -1.9814349 -1.9779114 -1.9777906 -1.9777302 -1.9776225 -1.9773196 -1.9771445 -1.9767755 -1.9765809 -1.9747512 -1.9745914 -1.9731021 -1.9730034 -0.3863560 -0.3073031 -0.1653189 -0.1652511 0.1652452 0.1803411 0.3420344 0.4443451 0.4585485 0.4877193 0.5245150 0.5410692 0.5415741 0.5602938 0.5647785 0.5920311 0.6078878 0.6113834 0.8013507 0.8525905 0.8813873 0.9127080 0.9423894 0.9848063 1.0346935 1.0708792 1.1427891 1.1686400 1.2315315 1.2729090 1.3147267 1.3335529 1.4697005 1.5416935 1.6046801 1.6327401 1.6472523 1.6594682 1.7334669 1.7569461 1.7859567 1.9036172 1.9300959 1.9728338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36647 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446536 -3.2446500 -3.2397182 -3.2397140 -3.2142371 -3.2142273 -1.9876210 -1.9874707 -1.9838433 -1.9836981 -1.9834852 -1.9834044 -1.9814774 -1.9814353 -1.9779110 -1.9777908 -1.9777298 -1.9776231 -1.9773195 -1.9771454 -1.9767746 -1.9765811 -1.9747505 -1.9745920 -1.9731013 -1.9730041 -0.3861150 -0.3076197 -0.1653010 -0.1652544 0.1651151 0.1800890 0.3427515 0.4444309 0.4585971 0.4875697 0.5246306 0.5410594 0.5415609 0.5604687 0.5645829 0.5919526 0.6078919 0.6113652 0.8017527 0.8525709 0.8817503 0.9125336 0.9419865 0.9845431 1.0346802 1.0707354 1.1425901 1.1690567 1.2307611 1.2730335 1.3140895 1.3332076 1.4699083 1.5414432 1.6046379 1.6324611 1.6479209 1.6601743 1.7339603 1.7566821 1.7867702 1.9029052 1.9304956 1.9721024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36747 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446536 -3.2446500 -3.2397182 -3.2397140 -3.2142371 -3.2142273 -1.9876204 -1.9874710 -1.9838427 -1.9836989 -1.9834853 -1.9834044 -1.9814768 -1.9814357 -1.9779106 -1.9777911 -1.9777294 -1.9776237 -1.9773194 -1.9771463 -1.9767737 -1.9765814 -1.9747498 -1.9745926 -1.9731005 -1.9730048 -0.3858734 -0.3079365 -0.1652833 -0.1652573 0.1649863 0.1798383 0.3434685 0.4445166 0.4586445 0.4874165 0.5247463 0.5410497 0.5415478 0.5606431 0.5643868 0.5918739 0.6078961 0.6113470 0.8021562 0.8525547 0.8821138 0.9123583 0.9415817 0.9842764 1.0346707 1.0705912 1.1423953 1.1694745 1.2299923 1.2731593 1.3134520 1.3328640 1.4701169 1.5411918 1.6045964 1.6321834 1.6485877 1.6608815 1.7344554 1.7564178 1.7875852 1.9021819 1.9309068 1.9713657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36847 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446536 -3.2446500 -3.2397181 -3.2397141 -3.2142370 -3.2142273 -1.9876199 -1.9874712 -1.9838420 -1.9836996 -1.9834854 -1.9834045 -1.9814763 -1.9814360 -1.9779102 -1.9777913 -1.9777290 -1.9776243 -1.9773193 -1.9771471 -1.9767728 -1.9765817 -1.9747491 -1.9745932 -1.9730998 -1.9730055 -0.3856312 -0.3082535 -0.1652658 -0.1652600 0.1648586 0.1795890 0.3441856 0.4446021 0.4586906 0.4872597 0.5248621 0.5410401 0.5415348 0.5608170 0.5641906 0.5917951 0.6079003 0.6113289 0.8025611 0.8525419 0.8824780 0.9121823 0.9411751 0.9840060 1.0346649 1.0704468 1.1422047 1.1698934 1.2292254 1.2732865 1.3128143 1.3325221 1.4703264 1.5409391 1.6045556 1.6319071 1.6492524 1.6615897 1.7349525 1.7561530 1.7884018 1.9014489 1.9313283 1.9706238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36948 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446536 -3.2446500 -3.2397181 -3.2397141 -3.2142370 -3.2142274 -1.9876193 -1.9874715 -1.9838414 -1.9837003 -1.9834855 -1.9834045 -1.9814758 -1.9814364 -1.9779098 -1.9777916 -1.9777286 -1.9776249 -1.9773191 -1.9771480 -1.9767719 -1.9765820 -1.9747485 -1.9745938 -1.9730990 -1.9730062 -0.3853885 -0.3085707 -0.1652623 -0.1652484 0.1647322 0.1793412 0.3449027 0.4446874 0.4587355 0.4870993 0.5249780 0.5410305 0.5415218 0.5609903 0.5639941 0.5917161 0.6079047 0.6113107 0.8029675 0.8525326 0.8828428 0.9120055 0.9407665 0.9837321 1.0346627 1.0703020 1.1420184 1.1703133 1.2284603 1.2734150 1.3121765 1.3321818 1.4705366 1.5406854 1.6045155 1.6316322 1.6499151 1.6622990 1.7354512 1.7558879 1.7892198 1.9007074 1.9317589 1.9698769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37048 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446535 -3.2446500 -3.2397181 -3.2397141 -3.2142370 -3.2142274 -1.9876188 -1.9874718 -1.9838407 -1.9837010 -1.9834856 -1.9834045 -1.9814752 -1.9814368 -1.9779094 -1.9777918 -1.9777282 -1.9776255 -1.9773190 -1.9771488 -1.9767710 -1.9765823 -1.9747478 -1.9745944 -1.9730982 -1.9730069 -0.3851453 -0.3088881 -0.1652643 -0.1652312 0.1646069 0.1790947 0.3456199 0.4447726 0.4587791 0.4869352 0.5250941 0.5410210 0.5415089 0.5611628 0.5637976 0.5916371 0.6079091 0.6112925 0.8033752 0.8525266 0.8832082 0.9118279 0.9403561 0.9834548 1.0346641 1.0701570 1.1418363 1.1707343 1.2276971 1.2735447 1.3115385 1.3318432 1.4707476 1.5404305 1.6044761 1.6313587 1.6505758 1.6630093 1.7359518 1.7556223 1.7900393 1.8999584 1.9321977 1.9691251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37149 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446535 -3.2446500 -3.2397181 -3.2397142 -3.2142369 -3.2142274 -1.9876182 -1.9874721 -1.9838400 -1.9837017 -1.9834857 -1.9834045 -1.9814747 -1.9814371 -1.9779090 -1.9777920 -1.9777278 -1.9776261 -1.9773189 -1.9771497 -1.9767701 -1.9765826 -1.9747471 -1.9745950 -1.9730975 -1.9730076 -0.3849015 -0.3092056 -0.1652660 -0.1652141 0.1644829 0.1788497 0.3463370 0.4448577 0.4588214 0.4867674 0.5252102 0.5410116 0.5414960 0.5613343 0.5636013 0.5915578 0.6079136 0.6112744 0.8037844 0.8525239 0.8835741 0.9116495 0.9399439 0.9831741 1.0346690 1.0700116 1.1416585 1.1711564 1.2269360 1.2736756 1.3109004 1.3315060 1.4709595 1.5401745 1.6044375 1.6310866 1.6512345 1.6637207 1.7364540 1.7553563 1.7908602 1.8992029 1.9326439 1.9683686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37249 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446535 -3.2446492 -3.2397178 -3.2397140 -3.2142361 -3.2142274 -1.9876142 -1.9874707 -1.9838324 -1.9836893 -1.9834760 -1.9833962 -1.9814735 -1.9814364 -1.9778856 -1.9777866 -1.9777150 -1.9776113 -1.9773153 -1.9771427 -1.9767522 -1.9765473 -1.9747411 -1.9745955 -1.9730844 -1.9730046 -0.3846570 -0.3095233 -0.1652674 -0.1651972 0.1643601 0.1786061 0.3470544 0.4449431 0.4588635 0.4865960 0.5253272 0.5410044 0.5414846 0.5615072 0.5634076 0.5914838 0.6079183 0.6112673 0.8041951 0.8525252 0.8839419 0.9114722 0.9395307 0.9828902 1.0346774 1.0698659 1.1414850 1.1715801 1.2261768 1.2738077 1.3102624 1.3311706 1.4711724 1.5399184 1.6044041 1.6308163 1.6518917 1.6644362 1.7369642 1.7550900 1.7916845 1.8984427 1.9330969 1.9676095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37349 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446535 -3.2446492 -3.2397177 -3.2397140 -3.2142360 -3.2142274 -1.9876136 -1.9874710 -1.9838317 -1.9836901 -1.9834761 -1.9833962 -1.9814730 -1.9814368 -1.9778852 -1.9777869 -1.9777145 -1.9776119 -1.9773152 -1.9771436 -1.9767514 -1.9765476 -1.9747405 -1.9745961 -1.9730836 -1.9730053 -0.3844121 -0.3098412 -0.1652686 -0.1651804 0.1642385 0.1783640 0.3477715 0.4450278 0.4589034 0.4864210 0.5254436 0.5409951 0.5414719 0.5616753 0.5632133 0.5914043 0.6079230 0.6112492 0.8046071 0.8525291 0.8843090 0.9112922 0.9391149 0.9826029 1.0346892 1.0697200 1.1413157 1.1720043 1.2254197 1.2739409 1.3096242 1.3308365 1.4713858 1.5396602 1.6043669 1.6305469 1.6525461 1.6651496 1.7374696 1.7548232 1.7925084 1.8976767 1.9335558 1.9668437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37450 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252552 -3.2446535 -3.2446492 -3.2397177 -3.2397140 -3.2142360 -3.2142274 -1.9876131 -1.9874713 -1.9838310 -1.9836908 -1.9834762 -1.9833962 -1.9814724 -1.9814371 -1.9778848 -1.9777872 -1.9777141 -1.9776125 -1.9773150 -1.9771444 -1.9767505 -1.9765479 -1.9747399 -1.9745967 -1.9730828 -1.9730060 -0.3841667 -0.3101592 -0.1652694 -0.1651638 0.1641181 0.1781232 0.3484885 0.4451123 0.4589421 0.4862423 0.5255601 0.5409859 0.5414592 0.5618398 0.5630219 0.5913246 0.6079278 0.6112310 0.8050205 0.8525363 0.8846767 0.9111115 0.9386973 0.9823123 1.0347044 1.0695737 1.1411506 1.1724296 1.2246648 1.2740752 1.3089861 1.3305038 1.4716000 1.5394009 1.6043305 1.6302789 1.6531984 1.6658640 1.7379766 1.7545559 1.7933337 1.8969066 1.9340202 1.9660735 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37550 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252552 -3.2446535 -3.2446493 -3.2397177 -3.2397141 -3.2142360 -3.2142275 -1.9876126 -1.9874716 -1.9838304 -1.9836916 -1.9834763 -1.9833962 -1.9814719 -1.9814375 -1.9778845 -1.9777875 -1.9777136 -1.9776131 -1.9773149 -1.9771453 -1.9767496 -1.9765482 -1.9747392 -1.9745973 -1.9730820 -1.9730067 -0.3839206 -0.3104774 -0.1652700 -0.1651474 0.1639989 0.1778839 0.3492055 0.4451966 0.4589797 0.4860600 0.5256767 0.5409768 0.5414467 0.5619964 0.5628377 0.5912448 0.6079327 0.6112129 0.8054353 0.8525468 0.8850450 0.9109301 0.9382778 0.9820185 1.0347229 1.0694272 1.1409899 1.1728560 1.2239120 1.2742105 1.3083479 1.3301726 1.4718149 1.5391407 1.6042948 1.6300124 1.6538486 1.6665794 1.7384851 1.7542882 1.7941604 1.8961329 1.9344896 1.9652990 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37651 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252552 -3.2446535 -3.2446493 -3.2397176 -3.2397141 -3.2142359 -3.2142275 -1.9876120 -1.9874719 -1.9838297 -1.9836923 -1.9834764 -1.9833962 -1.9814714 -1.9814379 -1.9778841 -1.9777878 -1.9777132 -1.9776138 -1.9773148 -1.9771461 -1.9767487 -1.9765485 -1.9747386 -1.9745979 -1.9730812 -1.9730074 -0.3836741 -0.3107958 -0.1652703 -0.1651312 0.1638810 0.1776460 0.3499224 0.4452807 0.4590160 0.4858741 0.5257934 0.5409677 0.5414341 0.5621307 0.5626751 0.5911648 0.6079376 0.6111948 0.8058515 0.8525605 0.8854139 0.9107479 0.9378567 0.9817217 1.0347446 1.0692804 1.1408333 1.1732835 1.2231614 1.2743468 1.3077098 1.3298428 1.4720306 1.5388794 1.6042599 1.6297472 1.6544965 1.6672958 1.7389951 1.7540201 1.7949885 1.8953561 1.9349635 1.9645203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37751 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252552 -3.2446534 -3.2446493 -3.2397176 -3.2397141 -3.2142359 -3.2142275 -1.9876115 -1.9874722 -1.9838290 -1.9836931 -1.9834765 -1.9833961 -1.9814708 -1.9814382 -1.9778837 -1.9777881 -1.9777128 -1.9776144 -1.9773146 -1.9771470 -1.9767478 -1.9765489 -1.9747380 -1.9745985 -1.9730803 -1.9730081 -0.3834269 -0.3111143 -0.1652703 -0.1651151 0.1637643 0.1774095 0.3506392 0.4453646 0.4590511 0.4856845 0.5259102 0.5409587 0.5414217 0.5621868 0.5625900 0.5910847 0.6079427 0.6111766 0.8062690 0.8525773 0.8857833 0.9105649 0.9374338 0.9814217 1.0347695 1.0691333 1.1406811 1.1737121 1.2224131 1.2744841 1.3070718 1.3295144 1.4722471 1.5386171 1.6042258 1.6294833 1.6551423 1.6680132 1.7395064 1.7537515 1.7958181 1.8945768 1.9354417 1.9637375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37851 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252553 -3.2446534 -3.2446493 -3.2397176 -3.2397141 -3.2142359 -3.2142276 -1.9876110 -1.9874725 -1.9838283 -1.9836938 -1.9834766 -1.9833961 -1.9814703 -1.9814386 -1.9778834 -1.9777884 -1.9777123 -1.9776150 -1.9773145 -1.9771478 -1.9767469 -1.9765492 -1.9747373 -1.9745991 -1.9730795 -1.9730088 -0.3831793 -0.3114329 -0.1652701 -0.1650992 0.1636488 0.1771745 0.3513560 0.4454483 0.4590850 0.4854913 0.5260270 0.5409497 0.5414093 0.5620968 0.5626504 0.5910044 0.6079478 0.6111585 0.8066879 0.8525973 0.8861533 0.9103812 0.9370093 0.9811188 1.0347976 1.0689858 1.1405332 1.1741417 1.2216670 1.2746224 1.3064340 1.3291873 1.4724643 1.5383538 1.6041925 1.6292209 1.6557858 1.6687315 1.7400190 1.7534826 1.7966490 1.8937954 1.9359238 1.9629507 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37952 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252553 -3.2446534 -3.2446493 -3.2397175 -3.2397142 -3.2142358 -3.2142276 -1.9876104 -1.9874728 -1.9838277 -1.9836946 -1.9834767 -1.9833961 -1.9814697 -1.9814389 -1.9778830 -1.9777886 -1.9777118 -1.9776156 -1.9773144 -1.9771487 -1.9767460 -1.9765495 -1.9747367 -1.9745997 -1.9730787 -1.9730095 -0.3829311 -0.3117517 -0.1652696 -0.1650834 0.1635346 0.1769408 0.3520726 0.4455318 0.4591178 0.4852944 0.5261440 0.5409409 0.5413970 0.5619320 0.5627850 0.5909240 0.6079531 0.6111404 0.8071081 0.8526205 0.8865239 0.9101967 0.9365830 0.9808129 1.0348288 1.0688381 1.1403895 1.1745724 1.2209233 1.2747617 1.3057963 1.3288616 1.4726824 1.5380896 1.6041599 1.6289599 1.6564271 1.6694508 1.7405329 1.7532131 1.7974814 1.8930123 1.9364095 1.9621601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38052 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252553 -3.2446534 -3.2446493 -3.2397175 -3.2397142 -3.2142358 -3.2142276 -1.9876099 -1.9874731 -1.9838270 -1.9836953 -1.9834768 -1.9833961 -1.9814692 -1.9814393 -1.9778826 -1.9777889 -1.9777114 -1.9776162 -1.9773142 -1.9771495 -1.9767451 -1.9765499 -1.9747361 -1.9746003 -1.9730779 -1.9730102 -0.3826823 -0.3120706 -0.1652689 -0.1650678 0.1634216 0.1767087 0.3527891 0.4456150 0.4591494 0.4850939 0.5262611 0.5409321 0.5413848 0.5617461 0.5629401 0.5908434 0.6079584 0.6111223 0.8075297 0.8526468 0.8868950 0.9100115 0.9361552 0.9805041 1.0348629 1.0686902 1.1402501 1.1750041 1.2201819 1.2749019 1.3051587 1.3285371 1.4729011 1.5378244 1.6041281 1.6287002 1.6570661 1.6701711 1.7410480 1.7529433 1.7983151 1.8922280 1.9368984 1.9613657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38153 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252553 -3.2446534 -3.2446493 -3.2397175 -3.2397142 -3.2142358 -3.2142276 -1.9876094 -1.9874734 -1.9838263 -1.9836961 -1.9834769 -1.9833961 -1.9814686 -1.9814396 -1.9778823 -1.9777892 -1.9777109 -1.9776169 -1.9773141 -1.9771503 -1.9767443 -1.9765502 -1.9747355 -1.9746009 -1.9730771 -1.9730109 -0.3824330 -0.3123896 -0.1652679 -0.1650524 0.1633098 0.1764779 0.3535055 0.4456980 0.4591799 0.4848898 0.5263782 0.5409234 0.5413726 0.5615528 0.5631019 0.5907627 0.6079638 0.6111043 0.8079526 0.8526761 0.8872668 0.9098256 0.9357256 0.9801925 1.0349001 1.0685419 1.1401150 1.1754369 1.2194428 1.2750430 1.3045214 1.3282140 1.4731207 1.5375583 1.6040972 1.6284419 1.6577028 1.6708923 1.7415642 1.7526729 1.7991502 1.8914427 1.9373905 1.9605676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38253 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252553 -3.2446534 -3.2446493 -3.2397174 -3.2397142 -3.2142357 -3.2142277 -1.9876088 -1.9874737 -1.9838256 -1.9836968 -1.9834770 -1.9833961 -1.9814681 -1.9814400 -1.9778819 -1.9777895 -1.9777105 -1.9776175 -1.9773140 -1.9771512 -1.9767434 -1.9765505 -1.9747348 -1.9746015 -1.9730762 -1.9730116 -0.3821832 -0.3127088 -0.1652666 -0.1650372 0.1631994 0.1762486 0.3542218 0.4457808 0.4592092 0.4846820 0.5264954 0.5409147 0.5413605 0.5613562 0.5632665 0.5906818 0.6079693 0.6110862 0.8083768 0.8527085 0.8876390 0.9096390 0.9352945 0.9798781 1.0349402 1.0683933 1.1399842 1.1758708 1.2187062 1.2751851 1.3038843 1.3278921 1.4733410 1.5372913 1.6040670 1.6281850 1.6583372 1.6716144 1.7420815 1.7524022 1.7999867 1.8906568 1.9378855 1.9597660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38353 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252553 -3.2446534 -3.2446494 -3.2397174 -3.2397157 -3.2142359 -3.2142281 -1.9876131 -1.9874813 -1.9838315 -1.9836991 -1.9834776 -1.9834038 -1.9814753 -1.9814455 -1.9778842 -1.9777911 -1.9777156 -1.9776208 -1.9773143 -1.9771525 -1.9767524 -1.9765509 -1.9747363 -1.9746094 -1.9731226 -1.9730191 -0.3819328 -0.3130282 -0.1652651 -0.1650221 0.1630901 0.1760207 0.3549374 0.4458633 0.4592356 0.4844649 0.5266113 0.5409032 0.5413485 0.5611575 0.5634314 0.5905996 0.6079743 0.6110679 0.8087942 0.8527417 0.8880118 0.9094516 0.9348617 0.9795605 1.0349830 1.0682434 1.1398558 1.1763046 1.2179721 1.2753280 1.3032463 1.3275715 1.4735620 1.5370224 1.6040376 1.6279294 1.6589692 1.6723355 1.7425984 1.7521293 1.8008245 1.8898700 1.9383829 1.9589607 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38454 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252553 -3.2446534 -3.2446494 -3.2397174 -3.2397157 -3.2142359 -3.2142282 -1.9876125 -1.9874816 -1.9838308 -1.9836998 -1.9834777 -1.9834038 -1.9814748 -1.9814458 -1.9778838 -1.9777914 -1.9777151 -1.9776215 -1.9773142 -1.9771533 -1.9767515 -1.9765512 -1.9747356 -1.9746100 -1.9731219 -1.9730198 -0.3816819 -0.3133475 -0.1652634 -0.1650072 0.1629821 0.1757943 0.3556533 0.4459455 0.4592627 0.4842499 0.5267287 0.5408947 0.5413365 0.5609580 0.5635977 0.5905183 0.6079800 0.6110499 0.8092210 0.8527801 0.8883852 0.9092635 0.9344274 0.9792407 1.0350288 1.0680943 1.1397335 1.1767406 1.2172404 1.2754717 1.3026097 1.3272521 1.4737838 1.5367536 1.6040091 1.6276753 1.6595989 1.6730595 1.7431176 1.7518577 1.8016637 1.8890839 1.9388831 1.9581523 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38554 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252554 -3.2446534 -3.2446494 -3.2397174 -3.2397158 -3.2142359 -3.2142282 -1.9876120 -1.9874819 -1.9838302 -1.9837006 -1.9834778 -1.9834038 -1.9814742 -1.9814462 -1.9778835 -1.9777917 -1.9777147 -1.9776221 -1.9773140 -1.9771542 -1.9767506 -1.9765516 -1.9747350 -1.9746106 -1.9731212 -1.9730205 -0.3814305 -0.3136670 -0.1652615 -0.1649924 0.1628753 0.1755693 0.3563691 0.4460275 0.4592886 0.4840313 0.5268461 0.5408863 0.5413246 0.5607577 0.5637643 0.5904370 0.6079857 0.6110318 0.8096490 0.8528214 0.8887591 0.9090747 0.9339916 0.9789183 1.0350773 1.0679449 1.1396156 1.1771776 1.2165112 1.2756163 1.3019734 1.3269339 1.4740064 1.5364840 1.6039814 1.6274225 1.6602263 1.6737843 1.7436376 1.7515855 1.8025042 1.8882980 1.9393856 1.9573406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38655 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252554 -3.2446534 -3.2446494 -3.2397173 -3.2397158 -3.2142358 -3.2142282 -1.9876114 -1.9874822 -1.9838295 -1.9837013 -1.9834779 -1.9834038 -1.9814737 -1.9814466 -1.9778831 -1.9777920 -1.9777142 -1.9776227 -1.9773139 -1.9771550 -1.9767497 -1.9765519 -1.9747344 -1.9746112 -1.9731205 -1.9730212 -0.3811785 -0.3139866 -0.1652593 -0.1649779 0.1627699 0.1753458 0.3570847 0.4461092 0.4593134 0.4838090 0.5269636 0.5408779 0.5413128 0.5605570 0.5639308 0.5903554 0.6079916 0.6110138 0.8100784 0.8528656 0.8891336 0.9088853 0.9335543 0.9785934 1.0351285 1.0677952 1.1395020 1.1776158 1.2157845 1.2757618 1.3013374 1.3266170 1.4742297 1.5362135 1.6039546 1.6271712 1.6608512 1.6745101 1.7441583 1.7513129 1.8033460 1.8875126 1.9398904 1.9565258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38755 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252554 -3.2446534 -3.2446494 -3.2397173 -3.2397158 -3.2142358 -3.2142283 -1.9876109 -1.9874825 -1.9838289 -1.9837021 -1.9834780 -1.9834038 -1.9814731 -1.9814469 -1.9778828 -1.9777923 -1.9777138 -1.9776234 -1.9773137 -1.9771558 -1.9767488 -1.9765523 -1.9747337 -1.9746118 -1.9731199 -1.9730219 -0.3809259 -0.3143062 -0.1652569 -0.1649635 0.1626657 0.1751237 0.3578001 0.4461907 0.4593371 0.4835832 0.5270812 0.5408696 0.5413011 0.5603560 0.5640971 0.5902737 0.6079975 0.6109958 0.8105090 0.8529127 0.8895086 0.9086951 0.9331155 0.9782659 1.0351824 1.0676453 1.1393926 1.1780550 1.2150604 1.2759081 1.3007017 1.3263012 1.4744537 1.5359423 1.6039286 1.6269212 1.6614738 1.6752367 1.7446798 1.7510399 1.8041892 1.8867280 1.9403974 1.9557079 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38855 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252554 -3.2446533 -3.2446494 -3.2397173 -3.2397158 -3.2142358 -3.2142283 -1.9876103 -1.9874828 -1.9838282 -1.9837029 -1.9834781 -1.9834038 -1.9814726 -1.9814473 -1.9778824 -1.9777926 -1.9777133 -1.9776240 -1.9773136 -1.9771566 -1.9767479 -1.9765526 -1.9747331 -1.9746124 -1.9731192 -1.9730226 -0.3806729 -0.3146259 -0.1652542 -0.1649493 0.1625628 0.1749030 0.3585153 0.4462718 0.4593597 0.4833537 0.5271988 0.5408614 0.5412894 0.5601548 0.5642633 0.5901919 0.6080035 0.6109778 0.8109408 0.8529627 0.8898842 0.9085043 0.9326753 0.9779360 1.0352389 1.0674951 1.1392876 1.1784952 1.2143388 1.2760552 1.3000663 1.3259865 1.4746785 1.5356702 1.6039035 1.6266726 1.6620939 1.6759642 1.7452018 1.7507663 1.8050337 1.8859444 1.9409064 1.9548871 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38956 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252554 -3.2446533 -3.2446494 -3.2397172 -3.2397159 -3.2142357 -3.2142283 -1.9876098 -1.9874831 -1.9838275 -1.9837036 -1.9834782 -1.9834038 -1.9814721 -1.9814477 -1.9778820 -1.9777928 -1.9777129 -1.9776246 -1.9773134 -1.9771574 -1.9767470 -1.9765530 -1.9747325 -1.9746131 -1.9731185 -1.9730233 -0.3804193 -0.3149458 -0.1652514 -0.1649352 0.1624611 0.1746838 0.3592303 0.4463526 0.4593813 0.4831207 0.5273165 0.5408533 0.5412778 0.5599533 0.5644291 0.5901098 0.6080096 0.6109598 0.8113738 0.8530155 0.8902603 0.9083129 0.9322336 0.9776037 1.0352979 1.0673446 1.1391868 1.1789365 1.2136198 1.2762031 1.2994313 1.3256731 1.4749040 1.5353973 1.6038792 1.6264255 1.6627116 1.6766925 1.7457243 1.7504923 1.8058795 1.8851621 1.9414172 1.9540633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39056 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252554 -3.2446533 -3.2446495 -3.2397172 -3.2397159 -3.2142357 -3.2142284 -1.9876093 -1.9874834 -1.9838269 -1.9837044 -1.9834783 -1.9834038 -1.9814715 -1.9814481 -1.9778817 -1.9777931 -1.9777124 -1.9776253 -1.9773132 -1.9771582 -1.9767460 -1.9765534 -1.9747318 -1.9746137 -1.9731178 -1.9730240 -0.3801651 -0.3152656 -0.1652483 -0.1649213 0.1623607 0.1744661 0.3599450 0.4464331 0.4594017 0.4828840 0.5274343 0.5408452 0.5412663 0.5597519 0.5645946 0.5900276 0.6080158 0.6109419 0.8118081 0.8530710 0.8906369 0.9081207 0.9317905 0.9772691 1.0353594 1.0671939 1.1390904 1.1793789 1.2129035 1.2763518 1.2987967 1.3253607 1.4751303 1.5351237 1.6038558 1.6261796 1.6633268 1.6774217 1.7462471 1.7502179 1.8067266 1.8843812 1.9419299 1.9532368 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39157 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252554 -3.2446533 -3.2446495 -3.2397172 -3.2397159 -3.2142357 -3.2142284 -1.9876087 -1.9874837 -1.9838262 -1.9837051 -1.9834784 -1.9834038 -1.9814710 -1.9814484 -1.9778813 -1.9777934 -1.9777119 -1.9776259 -1.9773131 -1.9771590 -1.9767451 -1.9765537 -1.9747312 -1.9746143 -1.9731171 -1.9730246 -0.3799105 -0.3155856 -0.1652451 -0.1649077 0.1622616 0.1742498 0.3606595 0.4465133 0.4594211 0.4826438 0.5275521 0.5408373 0.5412549 0.5595503 0.5647597 0.5899452 0.6080221 0.6109239 0.8122436 0.8531293 0.8910141 0.9079279 0.9313461 0.9769321 1.0354234 1.0670429 1.1389982 1.1798223 1.2121898 1.2765013 1.2981625 1.3250495 1.4753573 1.5348493 1.6038332 1.6259352 1.6639396 1.6781518 1.7467703 1.7499429 1.8075750 1.8836021 1.9424444 1.9524075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39257 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446533 -3.2446495 -3.2397171 -3.2397160 -3.2142356 -3.2142284 -1.9876082 -1.9874840 -1.9838255 -1.9837059 -1.9834785 -1.9834038 -1.9814704 -1.9814488 -1.9778810 -1.9777937 -1.9777115 -1.9776265 -1.9773129 -1.9771598 -1.9767442 -1.9765541 -1.9747306 -1.9746149 -1.9731164 -1.9730253 -0.3796553 -0.3159056 -0.1652416 -0.1648941 0.1621638 0.1740349 0.3613737 0.4465932 0.4594394 0.4824000 0.5276700 0.5408293 0.5412435 0.5593488 0.5649244 0.5898627 0.6080285 0.6109060 0.8126802 0.8531903 0.8913919 0.9077345 0.9309003 0.9765929 1.0354898 1.0668916 1.1389104 1.1802668 1.2114787 1.2766515 1.2975287 1.3247394 1.4755850 1.5345742 1.6038116 1.6256922 1.6645499 1.6788826 1.7472936 1.7496674 1.8084247 1.8828248 1.9429605 1.9515757 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39357 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252555 -3.2446540 -3.2446495 -3.2397171 -3.2397161 -3.2142356 -3.2142285 -1.9876076 -1.9875200 -1.9838288 -1.9837067 -1.9834786 -1.9834038 -1.9814946 -1.9814492 -1.9778806 -1.9777974 -1.9777130 -1.9776271 -1.9773127 -1.9771624 -1.9767433 -1.9765654 -1.9747315 -1.9746155 -1.9731158 -1.9730265 -0.3793996 -0.3162257 -0.1652379 -0.1648809 0.1620673 0.1738213 0.3620876 0.4466705 0.4594567 0.4821512 0.5277879 0.5408191 0.5412322 0.5591471 0.5650884 0.5897800 0.6080349 0.6108880 0.8131180 0.8532535 0.8917701 0.9075405 0.9304500 0.9762460 1.0355583 1.0667401 1.1388264 1.1807123 1.2107704 1.2768026 1.2968953 1.3244278 1.4758135 1.5342966 1.6037896 1.6254505 1.6651548 1.6796143 1.7478074 1.7493915 1.8092745 1.8820483 1.9434702 1.9507413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39458 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446540 -3.2446495 -3.2397171 -3.2397161 -3.2142356 -3.2142285 -1.9876071 -1.9875204 -1.9838281 -1.9837074 -1.9834787 -1.9834038 -1.9814940 -1.9814495 -1.9778802 -1.9777977 -1.9777125 -1.9776278 -1.9773125 -1.9771632 -1.9767424 -1.9765658 -1.9747308 -1.9746161 -1.9731151 -1.9730271 -0.3791434 -0.3165458 -0.1652341 -0.1648677 0.1619720 0.1736093 0.3628013 0.4467496 0.4594729 0.4819003 0.5279059 0.5408114 0.5412210 0.5589457 0.5652522 0.5896971 0.6080415 0.6108701 0.8135570 0.8533198 0.8921489 0.9073458 0.9300016 0.9759025 1.0356294 1.0665883 1.1387471 1.1811589 1.2100647 1.2769544 1.2962624 1.3241199 1.4760427 1.5340200 1.6037697 1.6252103 1.6657601 1.6803467 1.7483307 1.7491150 1.8101268 1.8812753 1.9439895 1.9499045 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39558 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446540 -3.2446495 -3.2397170 -3.2397161 -3.2142355 -3.2142285 -1.9876065 -1.9875208 -1.9838275 -1.9837082 -1.9834787 -1.9834038 -1.9814934 -1.9814499 -1.9778799 -1.9777980 -1.9777121 -1.9776284 -1.9773123 -1.9771640 -1.9767415 -1.9765662 -1.9747302 -1.9746167 -1.9731144 -1.9730278 -0.3788866 -0.3168660 -0.1652300 -0.1648547 0.1618780 0.1733989 0.3635146 0.4468283 0.4594881 0.4816458 0.5280240 0.5408037 0.5412098 0.5587443 0.5654156 0.5896140 0.6080481 0.6108523 0.8139971 0.8533887 0.8925282 0.9071505 0.9295520 0.9755568 1.0357027 1.0664363 1.1386722 1.1816065 1.2093617 1.2771069 1.2956299 1.3238130 1.4762726 1.5337428 1.6037507 1.6249714 1.6663628 1.6810800 1.7488381 1.7488540 1.8109802 1.8805049 1.9445103 1.9490653 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39659 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446540 -3.2446495 -3.2397170 -3.2397162 -3.2142355 -3.2142286 -1.9876060 -1.9875212 -1.9838268 -1.9837089 -1.9834788 -1.9834038 -1.9814929 -1.9814503 -1.9778795 -1.9777983 -1.9777116 -1.9776290 -1.9773122 -1.9771648 -1.9767406 -1.9765666 -1.9747296 -1.9746173 -1.9731137 -1.9730285 -0.3786293 -0.3171862 -0.1652258 -0.1648419 0.1617854 0.1731898 0.3642277 0.4469067 0.4595023 0.4813877 0.5281421 0.5407961 0.5411987 0.5585432 0.5655786 0.5895308 0.6080548 0.6108344 0.8144384 0.8534601 0.8929080 0.9069546 0.9291011 0.9752091 1.0357782 1.0662840 1.1386015 1.1820552 1.2086615 1.2772602 1.2949978 1.3235072 1.4765032 1.5334649 1.6037326 1.6247339 1.6669630 1.6818140 1.7485607 1.7493769 1.8118350 1.8797371 1.9450325 1.9482238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39759 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446540 -3.2446495 -3.2397170 -3.2397162 -3.2142355 -3.2142286 -1.9876055 -1.9875216 -1.9838262 -1.9837097 -1.9834789 -1.9834038 -1.9814923 -1.9814507 -1.9778791 -1.9777986 -1.9777111 -1.9776296 -1.9773120 -1.9771656 -1.9767397 -1.9765670 -1.9747289 -1.9746179 -1.9731130 -1.9730292 -0.3783715 -0.3175065 -0.1652214 -0.1648293 0.1616940 0.1729823 0.3649404 0.4469847 0.4595154 0.4811261 0.5282602 0.5407886 0.5411877 0.5583421 0.5657411 0.5894474 0.6080616 0.6108165 0.8148807 0.8535340 0.8932884 0.9067582 0.9286491 0.9748594 1.0358559 1.0661315 1.1385351 1.1825050 1.2079641 1.2774142 1.2943663 1.3232025 1.4767345 1.5331863 1.6037154 1.6244977 1.6675607 1.6825487 1.7482827 1.7498994 1.8126910 1.8789723 1.9455561 1.9473801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39859 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446540 -3.2446495 -3.2397169 -3.2397162 -3.2142354 -3.2142286 -1.9876049 -1.9875220 -1.9838255 -1.9837105 -1.9834790 -1.9834038 -1.9814917 -1.9814510 -1.9778788 -1.9777989 -1.9777106 -1.9776303 -1.9773118 -1.9771664 -1.9767388 -1.9765674 -1.9747283 -1.9746185 -1.9731123 -1.9730299 -0.3781132 -0.3178268 -0.1652168 -0.1648168 0.1616039 0.1727762 0.3656527 0.4470622 0.4595275 0.4808610 0.5283784 0.5407811 0.5411768 0.5581413 0.5659031 0.5893637 0.6080685 0.6107987 0.8153242 0.8536104 0.8936692 0.9065612 0.9281959 0.9745078 1.0359356 1.0659787 1.1384730 1.1829558 1.2072694 1.2775689 1.2937352 1.3228988 1.4769666 1.5329071 1.6036991 1.6242630 1.6681558 1.6832842 1.7480043 1.7504214 1.8135482 1.8782106 1.9460810 1.9465344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39960 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252556 -3.2446540 -3.2446495 -3.2397169 -3.2397163 -3.2142354 -3.2142287 -1.9876044 -1.9875224 -1.9838249 -1.9837112 -1.9834791 -1.9834037 -1.9814911 -1.9814514 -1.9778784 -1.9777992 -1.9777102 -1.9776309 -1.9773116 -1.9771671 -1.9767378 -1.9765678 -1.9747277 -1.9746191 -1.9731116 -1.9730306 -0.3778543 -0.3181471 -0.1652120 -0.1648045 0.1615152 0.1725716 0.3663647 0.4471393 0.4595387 0.4805924 0.5284967 0.5407738 0.5411660 0.5579407 0.5660646 0.5892800 0.6080754 0.6107809 0.8157687 0.8536892 0.8940506 0.9063636 0.9277416 0.9741542 1.0360175 1.0658256 1.1384152 1.1834076 1.2065776 1.2777244 1.2931047 1.3225961 1.4771993 1.5326273 1.6036838 1.6240297 1.6687483 1.6840205 1.7477253 1.7509427 1.8144066 1.8774521 1.9456865 1.9466072 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40060 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252556 -3.2446539 -3.2446495 -3.2397169 -3.2397163 -3.2142354 -3.2142287 -1.9876038 -1.9875228 -1.9838242 -1.9837120 -1.9834792 -1.9834037 -1.9814905 -1.9814518 -1.9778780 -1.9777994 -1.9777097 -1.9776315 -1.9773114 -1.9771679 -1.9767369 -1.9765682 -1.9747270 -1.9746197 -1.9731109 -1.9730313 -0.3775949 -0.3184675 -0.1652071 -0.1647924 0.1614277 0.1723684 0.3670764 0.4472160 0.4595488 0.4803203 0.5286150 0.5407665 0.5411552 0.5577403 0.5662257 0.5891960 0.6080825 0.6107631 0.8162143 0.8537704 0.8944325 0.9061654 0.9272862 0.9737988 1.0361014 1.0656723 1.1383617 1.1838605 1.2058885 1.2778806 1.2924746 1.3222944 1.4774328 1.5323469 1.6036694 1.6237977 1.6693383 1.6847574 1.7474458 1.7514631 1.8152663 1.8766972 1.9448367 1.9471346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40161 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446539 -3.2446496 -3.2397168 -3.2397163 -3.2142353 -3.2142287 -1.9876033 -1.9875232 -1.9838236 -1.9837128 -1.9834792 -1.9834037 -1.9814899 -1.9814522 -1.9778777 -1.9777997 -1.9777092 -1.9776322 -1.9773112 -1.9771687 -1.9767360 -1.9765686 -1.9747264 -1.9746203 -1.9731102 -1.9730320 -0.3773350 -0.3187879 -0.1652020 -0.1647805 0.1613416 0.1721667 0.3677876 0.4472922 0.4595580 0.4800447 0.5287333 0.5407593 0.5411445 0.5575401 0.5663862 0.5891118 0.6080896 0.6107453 0.8166609 0.8538539 0.8948149 0.9059667 0.9268298 0.9734415 1.0361873 1.0655188 1.1383125 1.1843144 1.2052023 1.2780375 1.2918451 1.3219937 1.4776670 1.5320658 1.6036559 1.6235671 1.6699257 1.6854951 1.7471658 1.7519826 1.8161272 1.8759459 1.9439851 1.9476633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40261 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446539 -3.2446496 -3.2397168 -3.2397164 -3.2142353 -3.2142288 -1.9876027 -1.9875236 -1.9838229 -1.9837135 -1.9834793 -1.9834037 -1.9814893 -1.9814525 -1.9778773 -1.9778000 -1.9777087 -1.9776328 -1.9773110 -1.9771695 -1.9767351 -1.9765690 -1.9747257 -1.9746209 -1.9731096 -1.9730327 -0.3770746 -0.3191083 -0.1651967 -0.1647688 0.1612567 0.1719665 0.3684985 0.4473679 0.4595662 0.4797657 0.5288517 0.5407522 0.5411339 0.5573403 0.5665463 0.5890275 0.6080968 0.6107275 0.8171085 0.8539398 0.8951977 0.9057675 0.9263724 0.9730824 1.0362751 1.0653650 1.1382676 1.1847694 1.2045189 1.2781951 1.2912162 1.3216941 1.4779019 1.5317842 1.6036433 1.6233379 1.6705106 1.6862334 1.7468853 1.7525009 1.8169893 1.8751986 1.9431316 1.9481931 1.9999417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40361 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446539 -3.2446496 -3.2397168 -3.2397164 -3.2142353 -3.2142288 -1.9876022 -1.9875240 -1.9838223 -1.9837143 -1.9834794 -1.9834037 -1.9814887 -1.9814529 -1.9778769 -1.9778003 -1.9777083 -1.9776334 -1.9773108 -1.9771702 -1.9767342 -1.9765694 -1.9747251 -1.9746215 -1.9731089 -1.9730333 -0.3768137 -0.3194287 -0.1651913 -0.1647572 0.1611732 0.1717677 0.3692089 0.4474430 0.4595734 0.4794832 0.5289702 0.5407452 0.5411234 0.5571407 0.5667059 0.5889429 0.6081041 0.6107098 0.8175572 0.8540278 0.8955811 0.9055678 0.9259139 0.9727217 1.0363649 1.0652110 1.1382270 1.1852254 1.2038384 1.2783534 1.2905877 1.3213954 1.4781374 1.5315020 1.6036317 1.6231101 1.6710928 1.6869724 1.7466042 1.7530179 1.8178526 1.8744554 1.9422764 1.9487241 1.9989615 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40462 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446539 -3.2446496 -3.2397167 -3.2397164 -3.2142352 -3.2142288 -1.9876017 -1.9875244 -1.9838216 -1.9837150 -1.9834795 -1.9834037 -1.9814881 -1.9814533 -1.9778766 -1.9778006 -1.9777078 -1.9776340 -1.9773106 -1.9771710 -1.9767333 -1.9765698 -1.9747245 -1.9746221 -1.9731082 -1.9730340 -0.3765522 -0.3197491 -0.1651857 -0.1647458 0.1610910 0.1715704 0.3699190 0.4475177 0.4595796 0.4791973 0.5290886 0.5407382 0.5411130 0.5569414 0.5668650 0.5888582 0.6081115 0.6106920 0.8180068 0.8541181 0.8959650 0.9053676 0.9254546 0.9723592 1.0364565 1.0650568 1.1381906 1.1856825 1.2031607 1.2785124 1.2899599 1.3210978 1.4783737 1.5312193 1.6036210 1.6228836 1.6716725 1.6877121 1.7463226 1.7535335 1.8187171 1.8737165 1.9414195 1.9492561 1.9979808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40562 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446539 -3.2446496 -3.2397167 -3.2397164 -3.2142352 -3.2142289 -1.9876011 -1.9875248 -1.9838209 -1.9837158 -1.9834795 -1.9834036 -1.9814875 -1.9814537 -1.9778762 -1.9778009 -1.9777073 -1.9776347 -1.9773104 -1.9771717 -1.9767324 -1.9765703 -1.9747238 -1.9746227 -1.9731075 -1.9730347 -0.3762903 -0.3200695 -0.1651800 -0.1647346 0.1610101 0.1713746 0.3706285 0.4475918 0.4595849 0.4789081 0.5292072 0.5407313 0.5411026 0.5567425 0.5670235 0.5887733 0.6081190 0.6106743 0.8184575 0.8542105 0.8963494 0.9051669 0.9249943 0.9719950 1.0365499 1.0649023 1.1381585 1.1861406 1.2024860 1.2786721 1.2893326 1.3208011 1.4786107 1.5309360 1.6036113 1.6226586 1.6722495 1.6884524 1.7460405 1.7540474 1.8195828 1.8729821 1.9405610 1.9497893 1.9969997 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40663 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252557 -3.2446539 -3.2446496 -3.2397167 -3.2397165 -3.2142352 -3.2142289 -1.9876006 -1.9875252 -1.9838203 -1.9837166 -1.9834796 -1.9834036 -1.9814869 -1.9814540 -1.9778758 -1.9778012 -1.9777068 -1.9776353 -1.9773102 -1.9771725 -1.9767315 -1.9765707 -1.9747232 -1.9746233 -1.9731068 -1.9730354 -0.3760278 -0.3203899 -0.1651742 -0.1647236 0.1609306 0.1711802 0.3713377 0.4476654 0.4595893 0.4786154 0.5293257 0.5407245 0.5410923 0.5565440 0.5671816 0.5886882 0.6081265 0.6106566 0.8189090 0.8543051 0.8967343 0.9049658 0.9245332 0.9716293 1.0366451 1.0647475 1.1381307 1.1865998 1.2018141 1.2788325 1.2887058 1.3205053 1.4788483 1.5306522 1.6036025 1.6224349 1.6728240 1.6891933 1.7457578 1.7545594 1.8204497 1.8722525 1.9397010 1.9503235 1.9960181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40763 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252557 -3.2446539 -3.2446496 -3.2397166 -3.2397165 -3.2142351 -3.2142289 -1.9876000 -1.9875256 -1.9838196 -1.9837173 -1.9834797 -1.9834036 -1.9814863 -1.9814544 -1.9778754 -1.9778015 -1.9777063 -1.9776359 -1.9773100 -1.9771732 -1.9767306 -1.9765711 -1.9747226 -1.9746239 -1.9731061 -1.9730361 -0.3757648 -0.3207103 -0.1651682 -0.1647128 0.1608523 0.1709873 0.3720463 0.4477383 0.4595928 0.4783194 0.5294443 0.5407178 0.5410821 0.5563458 0.5673391 0.5886029 0.6081342 0.6106390 0.8193615 0.8544017 0.8971197 0.9047642 0.9240713 0.9712619 1.0367420 1.0645926 1.1381072 1.1870600 1.2011452 1.2789936 1.2880797 1.3202105 1.4790867 1.5303679 1.6035948 1.6222126 1.6733959 1.6899349 1.7454745 1.7550695 1.8213178 1.8715278 1.9388396 1.9508588 1.9950361 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40863 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446538 -3.2446496 -3.2397166 -3.2397165 -3.2142351 -3.2142289 -1.9875995 -1.9875260 -1.9838190 -1.9837181 -1.9834798 -1.9834036 -1.9814857 -1.9814548 -1.9778751 -1.9778018 -1.9777058 -1.9776365 -1.9773097 -1.9771740 -1.9767297 -1.9765715 -1.9747219 -1.9746245 -1.9731054 -1.9730368 -0.3755014 -0.3210307 -0.1651620 -0.1647021 0.1607754 0.1707959 0.3727545 0.4478106 0.4595953 0.4780201 0.5295630 0.5407112 0.5410720 0.5561481 0.5674961 0.5885173 0.6081419 0.6106213 0.8198149 0.8545003 0.8975055 0.9045622 0.9236086 0.9708931 1.0368407 1.0644374 1.1380880 1.1875212 1.2004793 1.2791554 1.2874541 1.3199167 1.4793257 1.5300831 1.6035879 1.6219917 1.6739651 1.6906770 1.7451908 1.7555773 1.8221870 1.8708084 1.9379768 1.9513951 1.9940538 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40964 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446538 -3.2446496 -3.2397166 -3.2397166 -3.2142350 -3.2142290 -1.9875989 -1.9875264 -1.9838183 -1.9837189 -1.9834798 -1.9834036 -1.9814851 -1.9814552 -1.9778747 -1.9778021 -1.9777053 -1.9776371 -1.9773095 -1.9771747 -1.9767288 -1.9765719 -1.9747213 -1.9746251 -1.9731047 -1.9730374 -0.3752374 -0.3213510 -0.1651558 -0.1646916 0.1606999 0.1706060 0.3734622 0.4478823 0.4595969 0.4777175 0.5296817 0.5407047 0.5410619 0.5559507 0.5676526 0.5884316 0.6081497 0.6106037 0.8202692 0.8546008 0.8978919 0.9043597 0.9231452 0.9705227 1.0369410 1.0642820 1.1380730 1.1879835 1.1998163 1.2793178 1.2868292 1.3196239 1.4795654 1.5297978 1.6035821 1.6217722 1.6745318 1.6914197 1.7449064 1.7560827 1.8230574 1.8700943 1.9371127 1.9519324 1.9930711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41064 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446538 -3.2446496 -3.2397166 -3.2397165 -3.2142350 -3.2142290 -1.9875984 -1.9875269 -1.9838176 -1.9837196 -1.9834799 -1.9834035 -1.9814845 -1.9814556 -1.9778743 -1.9778024 -1.9777048 -1.9776378 -1.9773093 -1.9771755 -1.9767279 -1.9765724 -1.9747206 -1.9746257 -1.9731040 -1.9730381 -0.3749729 -0.3216714 -0.1651494 -0.1646814 0.1606256 0.1704175 0.3741693 0.4479533 0.4595976 0.4774116 0.5298005 0.5406982 0.5410520 0.5557538 0.5678086 0.5883457 0.6081576 0.6105861 0.8207244 0.8547032 0.8982787 0.9041569 0.9226811 0.9701509 1.0370430 1.0641264 1.1380623 1.1884468 1.1991562 1.2794810 1.2862049 1.3193319 1.4798058 1.5295120 1.6035772 1.6215540 1.6750958 1.6921629 1.7446215 1.7565855 1.8239289 1.8693860 1.9362474 1.9524707 1.9920881 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41165 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446538 -3.2446496 -3.2397166 -3.2397165 -3.2142350 -3.2142290 -1.9875979 -1.9875273 -1.9838169 -1.9837204 -1.9834800 -1.9834035 -1.9814839 -1.9814559 -1.9778740 -1.9778027 -1.9777043 -1.9776384 -1.9773091 -1.9771762 -1.9767270 -1.9765728 -1.9747200 -1.9746263 -1.9731033 -1.9730388 -0.3747079 -0.3219917 -0.1651429 -0.1646713 0.1605528 0.1702306 0.3748760 0.4480236 0.4595973 0.4771025 0.5299193 0.5406918 0.5410421 0.5555573 0.5679641 0.5882596 0.6081655 0.6105685 0.8211804 0.8548075 0.8986660 0.9039536 0.9222163 0.9697776 1.0371466 1.0639705 1.1380558 1.1889111 1.1984992 1.2796448 1.2855811 1.3190409 1.4800469 1.5292258 1.6035733 1.6213372 1.6756572 1.6929067 1.7443360 1.7570854 1.8248016 1.8686835 1.9353809 1.9530099 1.9911048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41265 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446538 -3.2446497 -3.2397167 -3.2397165 -3.2142349 -3.2142291 -1.9875973 -1.9875277 -1.9838163 -1.9837211 -1.9834800 -1.9834035 -1.9814833 -1.9814563 -1.9778736 -1.9778030 -1.9777038 -1.9776390 -1.9773088 -1.9771770 -1.9767261 -1.9765732 -1.9747194 -1.9746269 -1.9731026 -1.9730395 -0.3744424 -0.3223119 -0.1651362 -0.1646613 0.1604812 0.1700451 0.3755821 0.4480932 0.4595963 0.4767902 0.5300381 0.5406855 0.5410323 0.5553614 0.5681190 0.5881733 0.6081736 0.6105510 0.8216372 0.8549136 0.8990538 0.9037501 0.9217509 0.9694029 1.0372517 1.0638145 1.1380536 1.1893765 1.1978451 1.2798093 1.2849581 1.3187509 1.4802886 1.5289391 1.6035704 1.6211218 1.6762160 1.6936510 1.7440500 1.7575822 1.8256754 1.8679872 1.9345133 1.9535501 1.9901213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41365 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252558 -3.2446538 -3.2446497 -3.2397167 -3.2397164 -3.2142349 -3.2142291 -1.9875968 -1.9875281 -1.9838156 -1.9837219 -1.9834801 -1.9834035 -1.9814827 -1.9814567 -1.9778732 -1.9778033 -1.9777033 -1.9776396 -1.9773086 -1.9771777 -1.9767252 -1.9765737 -1.9747187 -1.9746275 -1.9731019 -1.9730401 -0.3741763 -0.3226322 -0.1651295 -0.1646516 0.1604110 0.1698611 0.3762876 0.4481620 0.4595943 0.4764747 0.5301570 0.5406793 0.5410226 0.5551658 0.5682734 0.5880867 0.6081817 0.6105334 0.8220948 0.8550215 0.8994420 0.9035461 0.9212850 0.9690269 1.0373584 1.0636582 1.1380557 1.1898429 1.1971941 1.2799745 1.2843356 1.3184617 1.4805310 1.5286520 1.6035685 1.6209078 1.6767722 1.6943959 1.7437634 1.7580757 1.8265504 1.8672973 1.9336446 1.9540911 1.9891376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41466 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446538 -3.2446497 -3.2397167 -3.2397164 -3.2142349 -3.2142291 -1.9875962 -1.9875285 -1.9838149 -1.9837227 -1.9834802 -1.9834034 -1.9814821 -1.9814571 -1.9778728 -1.9778036 -1.9777028 -1.9776403 -1.9773084 -1.9771784 -1.9767243 -1.9765741 -1.9747181 -1.9746280 -1.9731012 -1.9730408 -0.3739098 -0.3229524 -0.1651226 -0.1646421 0.1603421 0.1696785 0.3769926 0.4482300 0.4595914 0.4761562 0.5302759 0.5406732 0.5410129 0.5549708 0.5684273 0.5880000 0.6081899 0.6105159 0.8225532 0.8551310 0.8998307 0.9033419 0.9208186 0.9686496 1.0374665 1.0635017 1.1380621 1.1903103 1.1965460 1.2801403 1.2837138 1.3181735 1.4807741 1.5283645 1.6035676 1.6206952 1.6773258 1.6951411 1.7434762 1.7585656 1.8274265 1.8666141 1.9327750 1.9546331 1.9881537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41566 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446537 -3.2446497 -3.2397167 -3.2397164 -3.2142348 -3.2142292 -1.9875957 -1.9875289 -1.9838142 -1.9837234 -1.9834802 -1.9834034 -1.9814815 -1.9814575 -1.9778725 -1.9778039 -1.9777023 -1.9776409 -1.9773081 -1.9771792 -1.9767234 -1.9765746 -1.9747175 -1.9746286 -1.9731005 -1.9730415 -0.3736428 -0.3232725 -0.1651156 -0.1646327 0.1602746 0.1694975 0.3776969 0.4482972 0.4595877 0.4758345 0.5303949 0.5406672 0.5410034 0.5547764 0.5685807 0.5879131 0.6081982 0.6104984 0.8230124 0.8552421 0.9002199 0.9031374 0.9203517 0.9682710 1.0375762 1.0633450 1.1380726 1.1907788 1.1959011 1.2803068 1.2830927 1.3178861 1.4810178 1.5280766 1.6035677 1.6204839 1.6778768 1.6958869 1.7431884 1.7590517 1.8283037 1.8659378 1.9319045 1.9551760 1.9871697 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446537 -3.2446497 -3.2397168 -3.2397163 -3.2142348 -3.2142292 -1.9875951 -1.9875293 -1.9838136 -1.9837242 -1.9834803 -1.9834034 -1.9814809 -1.9814578 -1.9778721 -1.9778042 -1.9777018 -1.9776415 -1.9773079 -1.9771799 -1.9767225 -1.9765750 -1.9747168 -1.9746292 -1.9730998 -1.9730422 -0.3733753 -0.3235926 -0.1651085 -0.1646235 0.1602085 0.1693179 0.3784007 0.4483635 0.4595832 0.4755098 0.5305140 0.5406612 0.5409939 0.5545824 0.5687335 0.5878259 0.6082066 0.6104810 0.8234723 0.8553548 0.9006095 0.9029325 0.9198844 0.9678911 1.0376872 1.0631881 1.1380875 1.1912482 1.1952592 1.2804740 1.2824722 1.3175997 1.4812622 1.5277883 1.6035688 1.6202740 1.6784252 1.6966331 1.7429001 1.7595337 1.8291821 1.8652687 1.9310332 1.9557197 1.9861855 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41767 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446537 -3.2446497 -3.2397168 -3.2397163 -3.2142348 -3.2142292 -1.9875946 -1.9875297 -1.9838129 -1.9837250 -1.9834804 -1.9834034 -1.9814804 -1.9814582 -1.9778717 -1.9778045 -1.9777013 -1.9776421 -1.9773076 -1.9771806 -1.9767216 -1.9765755 -1.9747162 -1.9746298 -1.9730991 -1.9730428 -0.3731073 -0.3239127 -0.1651014 -0.1646145 0.1601436 0.1691398 0.3791038 0.4484289 0.4595777 0.4751821 0.5306330 0.5406553 0.5409845 0.5543890 0.5688858 0.5877385 0.6082151 0.6104635 0.8239329 0.8554690 0.9009996 0.9027275 0.9194168 0.9675100 1.0377997 1.0630309 1.1381066 1.1917187 1.1946204 1.2806418 1.2818523 1.3173142 1.4815073 1.5274996 1.6035710 1.6200655 1.6789710 1.6973797 1.7426112 1.7600114 1.8300615 1.8646071 1.9301611 1.9562643 1.9852012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41867 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446537 -3.2446497 -3.2397168 -3.2397163 -3.2142347 -3.2142293 -1.9875941 -1.9875301 -1.9838122 -1.9837257 -1.9834804 -1.9834033 -1.9814798 -1.9814586 -1.9778713 -1.9778048 -1.9777008 -1.9776427 -1.9773074 -1.9771813 -1.9767207 -1.9765759 -1.9747156 -1.9746304 -1.9730984 -1.9730435 -0.3728388 -0.3242327 -0.1650941 -0.1646057 0.1600802 0.1689632 0.3798064 0.4484932 0.4595715 0.4748514 0.5307522 0.5406496 0.5409752 0.5541961 0.5690376 0.5876509 0.6082236 0.6104461 0.8243941 0.8555846 0.9013902 0.9025222 0.9189489 0.9671277 1.0379135 1.0628736 1.1381299 1.1921900 1.1939848 1.2808103 1.2812332 1.3170295 1.4817530 1.5272106 1.6035741 1.6198584 1.6795141 1.6981267 1.7423216 1.7604844 1.8309421 1.8639534 1.9292883 1.9568098 1.9842169 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41968 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446537 -3.2446497 -3.2397169 -3.2397162 -3.2142347 -3.2142293 -1.9875935 -1.9875305 -1.9838115 -1.9837265 -1.9834805 -1.9834033 -1.9814792 -1.9814590 -1.9778710 -1.9778051 -1.9777003 -1.9776433 -1.9773072 -1.9771820 -1.9767198 -1.9765764 -1.9747149 -1.9746310 -1.9730977 -1.9730442 -0.3725698 -0.3245526 -0.1650867 -0.1645971 0.1600181 0.1687881 0.3805082 0.4485566 0.4595644 0.4745179 0.5308714 0.5406439 0.5409660 0.5540038 0.5691888 0.5875631 0.6082322 0.6104287 0.8248560 0.8557016 0.9017812 0.9023166 0.9184807 0.9667442 1.0380287 1.0627161 1.1381574 1.1926617 1.1933530 1.2806147 1.2809795 1.3167458 1.4819993 1.5269212 1.6035783 1.6196526 1.6800547 1.6988740 1.7420315 1.7609525 1.8318237 1.8633077 1.9284148 1.9573560 1.9832324 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42068 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252559 -3.2446537 -3.2446497 -3.2397169 -3.2397162 -3.2142346 -3.2142293 -1.9875930 -1.9875309 -1.9838108 -1.9837272 -1.9834805 -1.9834033 -1.9814786 -1.9814594 -1.9778706 -1.9778054 -1.9776998 -1.9776440 -1.9773069 -1.9771827 -1.9767189 -1.9765768 -1.9747143 -1.9746316 -1.9730970 -1.9730449 -0.3723004 -0.3248725 -0.1650793 -0.1645886 0.1599574 0.1686145 0.3812094 0.4486189 0.4595565 0.4741815 0.5309906 0.5406383 0.5409569 0.5538121 0.5693395 0.5874751 0.6082409 0.6104114 0.8253186 0.8558199 0.9021109 0.9021727 0.9180124 0.9663597 1.0381452 1.0625584 1.1381892 1.1927195 1.1931392 1.2799969 1.2811493 1.3164629 1.4822464 1.5266314 1.6035835 1.6194482 1.6805927 1.6996217 1.7417408 1.7614153 1.8327065 1.8626704 1.9275408 1.9579031 1.9822479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42169 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446537 -3.2446497 -3.2397169 -3.2397162 -3.2142346 -3.2142294 -1.9875924 -1.9875313 -1.9838101 -1.9837280 -1.9834806 -1.9834032 -1.9814780 -1.9814597 -1.9778702 -1.9778057 -1.9776993 -1.9776446 -1.9773066 -1.9771834 -1.9767180 -1.9765773 -1.9747137 -1.9746322 -1.9730963 -1.9730455 -0.3720304 -0.3251922 -0.1650717 -0.1645804 0.1598980 0.1684424 0.3819099 0.4486801 0.4595478 0.4738424 0.5311099 0.5406327 0.5409478 0.5536210 0.5694897 0.5873868 0.6082497 0.6103940 0.8257817 0.8559395 0.9019051 0.9025646 0.9175439 0.9659740 1.0382629 1.0624004 1.1382252 1.1920948 1.1936121 1.2793798 1.2813197 1.3161809 1.4824940 1.5263413 1.6035897 1.6192452 1.6811281 1.7003698 1.7414495 1.7618726 1.8335903 1.8620418 1.9266663 1.9584510 1.9812634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42269 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446537 -3.2446497 -3.2397170 -3.2397161 -3.2142346 -3.2142294 -1.9875919 -1.9875317 -1.9838095 -1.9837288 -1.9834806 -1.9834032 -1.9814774 -1.9814601 -1.9778698 -1.9778060 -1.9776987 -1.9776452 -1.9773064 -1.9771842 -1.9767171 -1.9765777 -1.9747130 -1.9746328 -1.9730956 -1.9730462 -0.3717599 -0.3255120 -0.1650641 -0.1645723 0.1598400 0.1682717 0.3826097 0.4487401 0.4595383 0.4735006 0.5312293 0.5406273 0.5409388 0.5534306 0.5696393 0.5872983 0.6082585 0.6103767 0.8262454 0.8560602 0.9016991 0.9029569 0.9170753 0.9655872 1.0383819 1.0622423 1.1382655 1.1914717 1.1940875 1.2787634 1.2814909 1.3158998 1.4827423 1.5260509 1.6035970 1.6190436 1.6816609 1.7011181 1.7411575 1.7623240 1.8344752 1.8614223 1.9257913 1.9589997 1.9802789 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42369 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446536 -3.2446497 -3.2397170 -3.2397161 -3.2142345 -3.2142294 -1.9875913 -1.9875321 -1.9838088 -1.9837295 -1.9834807 -1.9834032 -1.9814768 -1.9814605 -1.9778695 -1.9778063 -1.9776982 -1.9776458 -1.9773061 -1.9771849 -1.9767162 -1.9765782 -1.9747124 -1.9746334 -1.9730949 -1.9730469 -0.3714890 -0.3258316 -0.1650564 -0.1645644 0.1597834 0.1681026 0.3833088 0.4487989 0.4595280 0.4731561 0.5313487 0.5406219 0.5409300 0.5532407 0.5697884 0.5872096 0.6082675 0.6103595 0.8267096 0.8561820 0.9014930 0.9033497 0.9166068 0.9651994 1.0385022 1.0620840 1.1383099 1.1908516 1.1945641 1.2781476 1.2816626 1.3156196 1.4829913 1.5257602 1.6036053 1.6188433 1.6821911 1.7018667 1.7408650 1.7627692 1.8353612 1.8608122 1.9249160 1.9595492 1.9792944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42470 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446536 -3.2446498 -3.2397170 -3.2397161 -3.2142345 -3.2142295 -1.9875908 -1.9875325 -1.9838081 -1.9837303 -1.9834807 -1.9834031 -1.9814762 -1.9814609 -1.9778691 -1.9778066 -1.9776977 -1.9776464 -1.9773059 -1.9771856 -1.9767153 -1.9765787 -1.9747118 -1.9746340 -1.9730942 -1.9730475 -0.3712176 -0.3261511 -0.1650486 -0.1645567 0.1597281 0.1679349 0.3840071 0.4488563 0.4595170 0.4728091 0.5314682 0.5406167 0.5409212 0.5530515 0.5699370 0.5871207 0.6082765 0.6103422 0.8271743 0.8563049 0.9012868 0.9037429 0.9161383 0.9648106 1.0386236 1.0619255 1.1383586 1.1902346 1.1950418 1.2775326 1.2818351 1.3153402 1.4832408 1.5254692 1.6036146 1.6186444 1.6827187 1.7026155 1.7405719 1.7632079 1.8362482 1.8602118 1.9240403 1.9600994 1.9783100 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42570 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446536 -3.2446498 -3.2397170 -3.2397160 -3.2142345 -3.2142295 -1.9875903 -1.9875329 -1.9838074 -1.9837310 -1.9834808 -1.9834031 -1.9814756 -1.9814613 -1.9778687 -1.9778069 -1.9776972 -1.9776470 -1.9773056 -1.9771863 -1.9767145 -1.9765791 -1.9747111 -1.9746345 -1.9730935 -1.9730482 -0.3709457 -0.3264706 -0.1650408 -0.1645492 0.1596743 0.1677688 0.3847047 0.4489124 0.4595051 0.4724596 0.5315877 0.5406115 0.5409125 0.5528629 0.5700850 0.5870315 0.6082856 0.6103250 0.8276395 0.8564287 0.9010806 0.9041366 0.9156699 0.9644208 1.0387462 1.0617668 1.1384115 1.1896207 1.1955205 1.2769183 1.2820082 1.3150616 1.4834910 1.5251780 1.6036250 1.6184469 1.6832438 1.7033645 1.7402781 1.7636396 1.8371363 1.8596214 1.9231644 1.9606504 1.9773256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42671 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446536 -3.2446498 -3.2397171 -3.2397160 -3.2142344 -3.2142295 -1.9875897 -1.9875333 -1.9838067 -1.9837318 -1.9834808 -1.9834031 -1.9814750 -1.9814617 -1.9778683 -1.9778072 -1.9776967 -1.9776477 -1.9773053 -1.9771869 -1.9767136 -1.9765796 -1.9747105 -1.9746351 -1.9730928 -1.9730488 -0.3706733 -0.3267900 -0.1650328 -0.1645418 0.1596218 0.1676041 0.3854015 0.4489670 0.4594925 0.4721078 0.5317073 0.5406064 0.5409038 0.5526749 0.5702325 0.5869421 0.6082948 0.6103078 0.8281051 0.8565534 0.9008743 0.9045307 0.9152017 0.9640301 1.0388699 1.0616080 1.1384686 1.1890100 1.1960003 1.2763048 1.2821819 1.3147840 1.4837419 1.5248864 1.6036365 1.6182508 1.6837663 1.7041137 1.7399838 1.7640641 1.8380255 1.8590415 1.9222883 1.9612022 1.9763412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42771 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446536 -3.2446498 -3.2397171 -3.2397160 -3.2142344 -3.2142296 -1.9875892 -1.9875338 -1.9838060 -1.9837326 -1.9834809 -1.9834030 -1.9814744 -1.9814620 -1.9778679 -1.9778075 -1.9776961 -1.9776483 -1.9773050 -1.9771876 -1.9767127 -1.9765801 -1.9747099 -1.9746357 -1.9730921 -1.9730495 -0.3704004 -0.3271092 -0.1650249 -0.1645347 0.1595707 0.1674409 0.3860975 0.4490200 0.4594791 0.4717536 0.5318270 0.5406014 0.5408953 0.5524877 0.5703795 0.5868525 0.6083040 0.6102906 0.8285711 0.8566789 0.9006681 0.9049252 0.9147338 0.9636384 1.0389948 1.0614489 1.1385299 1.1884024 1.1964810 1.2756919 1.2823563 1.3145071 1.4839933 1.5245946 1.6036490 1.6180560 1.6842863 1.7048631 1.7396888 1.7644810 1.8389157 1.8584724 1.9214120 1.9617546 1.9753570 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42871 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446536 -3.2446498 -3.2397171 -3.2397159 -3.2142344 -3.2142296 -1.9875886 -1.9875342 -1.9838053 -1.9837333 -1.9834809 -1.9834030 -1.9814738 -1.9814624 -1.9778676 -1.9778078 -1.9776956 -1.9776489 -1.9773048 -1.9771883 -1.9767118 -1.9765805 -1.9747092 -1.9746363 -1.9730914 -1.9730502 -0.3701270 -0.3274284 -0.1650168 -0.1645277 0.1595209 0.1672792 0.3867928 0.4490714 0.4594650 0.4713972 0.5319468 0.5405965 0.5408869 0.5523011 0.5705259 0.5867627 0.6083134 0.6102735 0.8290375 0.8568051 0.9004619 0.9053201 0.9142662 0.9632458 1.0391208 1.0612897 1.1385954 1.1877981 1.1969628 1.2750798 1.2825314 1.3142312 1.4842454 1.5243025 1.6036626 1.6178626 1.6848037 1.7056126 1.7393933 1.7648899 1.8398069 1.8579145 1.9205357 1.9623078 1.9743728 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42972 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446536 -3.2446498 -3.2397172 -3.2397159 -3.2142343 -3.2142296 -1.9875881 -1.9875346 -1.9838046 -1.9837341 -1.9834810 -1.9834030 -1.9814732 -1.9814628 -1.9778672 -1.9778081 -1.9776951 -1.9776495 -1.9773045 -1.9771890 -1.9767109 -1.9765810 -1.9747086 -1.9746369 -1.9730907 -1.9730508 -0.3698532 -0.3277475 -0.1650087 -0.1645209 0.1594726 0.1671190 0.3874872 0.4491211 0.4594501 0.4710388 0.5320666 0.5405917 0.5408785 0.5521152 0.5706718 0.5866726 0.6083228 0.6102563 0.8295042 0.8569320 0.9002558 0.9057155 0.9137990 0.9628523 1.0392478 1.0611303 1.1386651 1.1871969 1.1974456 1.2744684 1.2827071 1.3139560 1.4844981 1.5240103 1.6036772 1.6176706 1.6853186 1.7063621 1.7390971 1.7652903 1.8406992 1.8573682 1.9196594 1.9628617 1.9733888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43072 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446535 -3.2446498 -3.2397172 -3.2397159 -3.2142343 -3.2142297 -1.9875876 -1.9875350 -1.9838039 -1.9837348 -1.9834810 -1.9834029 -1.9814726 -1.9814632 -1.9778668 -1.9778084 -1.9776945 -1.9776501 -1.9773042 -1.9771897 -1.9767100 -1.9765815 -1.9747080 -1.9746375 -1.9730900 -1.9730515 -0.3695789 -0.3280664 -0.1650006 -0.1645144 0.1594256 0.1669603 0.3881807 0.4491689 0.4594345 0.4706784 0.5321865 0.5405869 0.5408702 0.5519299 0.5708172 0.5865822 0.6083323 0.6102393 0.8299712 0.8570594 0.9000497 0.9061112 0.9133322 0.9624579 1.0393759 1.0609707 1.1387390 1.1865990 1.1979295 1.2738578 1.2828834 1.3136817 1.4847515 1.5237177 1.6036929 1.6174799 1.6858310 1.7071118 1.7388003 1.7656819 1.8415926 1.8568338 1.9187831 1.9634164 1.9724049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43173 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446535 -3.2446498 -3.2397172 -3.2397158 -3.2142342 -3.2142297 -1.9875870 -1.9875354 -1.9838032 -1.9837356 -1.9834811 -1.9834029 -1.9814720 -1.9814636 -1.9778664 -1.9778087 -1.9776940 -1.9776507 -1.9773039 -1.9771904 -1.9767091 -1.9765820 -1.9747073 -1.9746381 -1.9730893 -1.9730522 -0.3693041 -0.3283852 -0.1649924 -0.1645079 0.1593800 0.1668031 0.3888734 0.4492147 0.4594182 0.4703162 0.5323065 0.5405823 0.5408620 0.5517454 0.5709620 0.5864916 0.6083418 0.6102222 0.8304385 0.8571873 0.8998439 0.9065074 0.9128661 0.9620628 1.0395050 1.0608110 1.1388171 1.1860043 1.1984143 1.2732478 1.2830604 1.3134083 1.4850054 1.5234250 1.6037097 1.6172906 1.6863408 1.7078614 1.7385030 1.7660644 1.8424869 1.8563118 1.9179070 1.9639717 1.9714211 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43273 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446535 -3.2446498 -3.2397173 -3.2397158 -3.2142342 -3.2142297 -1.9875865 -1.9875358 -1.9838025 -1.9837364 -1.9834811 -1.9834028 -1.9814714 -1.9814640 -1.9778660 -1.9778090 -1.9776935 -1.9776513 -1.9773036 -1.9771910 -1.9767082 -1.9765825 -1.9747067 -1.9746387 -1.9730886 -1.9730528 -0.3690289 -0.3287040 -0.1649841 -0.1645017 0.1593358 0.1666474 0.3895652 0.4492585 0.4594012 0.4699522 0.5324265 0.5405777 0.5408540 0.5515616 0.5711063 0.5864008 0.6083515 0.6102052 0.8309060 0.8573155 0.8996382 0.9069040 0.9124005 0.9616668 1.0396351 1.0606511 1.1388994 1.1854129 1.1989002 1.2726387 1.2832380 1.3131356 1.4852600 1.5231321 1.6037276 1.6171027 1.6868482 1.7086109 1.7382050 1.7664372 1.8433823 1.8558026 1.9170311 1.9645277 1.9704375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43373 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252560 -3.2446535 -3.2446498 -3.2397173 -3.2397158 -3.2142342 -3.2142298 -1.9875859 -1.9875362 -1.9838018 -1.9837371 -1.9834811 -1.9834028 -1.9814708 -1.9814644 -1.9778657 -1.9778093 -1.9776929 -1.9776519 -1.9773033 -1.9771917 -1.9767074 -1.9765829 -1.9747061 -1.9746392 -1.9730879 -1.9730535 -0.3687531 -0.3290226 -0.1649758 -0.1644957 0.1592930 0.1664932 0.3902561 0.4493000 0.4593835 0.4695867 0.5325467 0.5405733 0.5408459 0.5513785 0.5712501 0.5863097 0.6083612 0.6101882 0.8313736 0.8574440 0.8994328 0.9073010 0.9119357 0.9612700 1.0397661 1.0604910 1.1389858 1.1848247 1.1993871 1.2720303 1.2834163 1.3128638 1.4855151 1.5228389 1.6037465 1.6169161 1.6873530 1.7093604 1.7379065 1.7668000 1.8442787 1.8553066 1.9161554 1.9650843 1.9694541 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43474 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446535 -3.2446498 -3.2397173 -3.2397157 -3.2142341 -3.2142298 -1.9875854 -1.9875366 -1.9838011 -1.9837379 -1.9834812 -1.9834027 -1.9814702 -1.9814648 -1.9778653 -1.9778096 -1.9776924 -1.9776526 -1.9773030 -1.9771924 -1.9767065 -1.9765834 -1.9747054 -1.9746398 -1.9730872 -1.9730541 -0.3684769 -0.3293410 -0.1649675 -0.1644898 0.1592517 0.1663406 0.3909462 0.4493391 0.4593651 0.4692198 0.5326669 0.5405689 0.5408380 0.5511961 0.5713933 0.5862184 0.6083710 0.6101712 0.8318414 0.8575727 0.8992276 0.9076984 0.9114717 0.9608725 1.0398982 1.0603308 1.1390764 1.1842397 1.1998749 1.2714226 1.2835953 1.3125929 1.4857709 1.5225456 1.6037666 1.6167309 1.6878554 1.7101098 1.7376074 1.7671523 1.8451761 1.8548242 1.9152800 1.9656417 1.9684709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43574 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446535 -3.2446498 -3.2397173 -3.2397157 -3.2142341 -3.2142298 -1.9875849 -1.9875370 -1.9838004 -1.9837386 -1.9834812 -1.9834027 -1.9814696 -1.9814651 -1.9778649 -1.9778099 -1.9776919 -1.9776532 -1.9773027 -1.9771930 -1.9767056 -1.9765839 -1.9747048 -1.9746404 -1.9730865 -1.9730548 -0.3682003 -0.3296594 -0.1649591 -0.1644842 0.1592117 0.1661894 0.3916352 0.4493757 0.4593460 0.4688517 0.5327872 0.5405646 0.5408302 0.5510144 0.5715361 0.5861268 0.6083809 0.6101543 0.8323093 0.8577015 0.8990227 0.9080962 0.9110086 0.9604742 1.0400311 1.0601704 1.1391712 1.1836581 1.2003638 1.2708157 1.2837748 1.3123227 1.4860273 1.5222521 1.6037877 1.6165471 1.6883553 1.7108589 1.7373077 1.7674936 1.8460745 1.8543558 1.9144050 1.9661997 1.9674878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43675 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446535 -3.2446499 -3.2397174 -3.2397157 -3.2142341 -3.2142299 -1.9875843 -1.9875374 -1.9837997 -1.9837394 -1.9834812 -1.9834026 -1.9814691 -1.9814655 -1.9778645 -1.9778102 -1.9776913 -1.9776538 -1.9773024 -1.9771937 -1.9767047 -1.9765844 -1.9747042 -1.9746410 -1.9730858 -1.9730554 -0.3679231 -0.3299776 -0.1649507 -0.1644787 0.1591731 0.1660397 0.3923233 0.4494096 0.4593262 0.4684825 0.5329076 0.5405604 0.5408225 0.5508335 0.5716782 0.5860350 0.6083908 0.6101374 0.8327773 0.8578303 0.8988182 0.9084944 0.9105465 0.9600752 1.0401650 1.0600099 1.1392701 1.1830797 1.2008538 1.2702096 1.2839551 1.3120534 1.4862842 1.5219585 1.6038100 1.6163646 1.6888527 1.7116079 1.7370075 1.7678237 1.8469739 1.8539019 1.9135305 1.9665050 1.9667583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43775 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446534 -3.2446499 -3.2397174 -3.2397156 -3.2142340 -3.2142299 -1.9875838 -1.9875379 -1.9837989 -1.9837402 -1.9834813 -1.9834026 -1.9814685 -1.9814659 -1.9778641 -1.9778105 -1.9776908 -1.9776544 -1.9773021 -1.9771944 -1.9767038 -1.9765849 -1.9747035 -1.9746416 -1.9730850 -1.9730561 -0.3676455 -0.3302957 -0.1649423 -0.1644734 0.1591359 0.1658915 0.3930105 0.4494406 0.4593058 0.4681125 0.5330281 0.5405563 0.5408148 0.5506533 0.5718199 0.5859429 0.6084008 0.6101205 0.8332452 0.8579590 0.8986140 0.9088930 0.9100854 0.9596755 1.0402997 1.0598492 1.1393732 1.1825046 1.2013447 1.2696043 1.2841360 1.3117848 1.4865418 1.5216647 1.6038333 1.6161835 1.6893477 1.7123565 1.7367068 1.7681420 1.8478743 1.8534629 1.9126564 1.9655224 1.9673176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43876 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446534 -3.2446499 -3.2397174 -3.2397156 -3.2142340 -3.2142299 -1.9875832 -1.9875383 -1.9837982 -1.9837409 -1.9834813 -1.9834026 -1.9814679 -1.9814663 -1.9778637 -1.9778108 -1.9776902 -1.9776550 -1.9773018 -1.9771950 -1.9767030 -1.9765854 -1.9747029 -1.9746422 -1.9730843 -1.9730567 -0.3673675 -0.3306136 -0.1649338 -0.1644683 0.1591001 0.1657448 0.3936966 0.4494685 0.4592847 0.4677419 0.5331487 0.5405523 0.5408072 0.5504739 0.5719610 0.5858506 0.6084109 0.6101037 0.8337131 0.8580874 0.8984103 0.9092919 0.9096256 0.9592751 1.0404354 1.0596884 1.1394804 1.1819328 1.2018366 1.2689997 1.2843175 1.3115171 1.4867999 1.5213707 1.6038577 1.6160038 1.6898402 1.7131048 1.7364056 1.7684480 1.8487756 1.8530392 1.9117830 1.9645401 1.9678774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43976 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446534 -3.2446499 -3.2397175 -3.2397156 -3.2142339 -3.2142300 -1.9875827 -1.9875387 -1.9837975 -1.9837417 -1.9834813 -1.9834025 -1.9814673 -1.9814667 -1.9778634 -1.9778111 -1.9776897 -1.9776556 -1.9773015 -1.9771957 -1.9767021 -1.9765859 -1.9747023 -1.9746427 -1.9730836 -1.9730574 -0.3670890 -0.3309314 -0.1649253 -0.1644633 0.1590657 0.1655996 0.3943817 0.4494931 0.4592630 0.4673709 0.5332694 0.5405483 0.5407998 0.5502952 0.5721016 0.5857580 0.6084211 0.6100869 0.8341808 0.8582155 0.8982071 0.9091670 0.9096913 0.9588741 1.0405718 1.0595274 1.1395918 1.1813644 1.2023295 1.2683959 1.2844996 1.3112502 1.4870586 1.5210766 1.6038833 1.6158254 1.6903303 1.7138526 1.7361039 1.7687413 1.8496780 1.8526313 1.9109102 1.9635580 1.9684379 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44076 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252561 -3.2446534 -3.2446499 -3.2397175 -3.2397155 -3.2142339 -3.2142300 -1.9875822 -1.9875391 -1.9837968 -1.9837424 -1.9834814 -1.9834025 -1.9814671 -1.9814667 -1.9778630 -1.9778114 -1.9776891 -1.9776562 -1.9773012 -1.9771963 -1.9767012 -1.9765864 -1.9747017 -1.9746433 -1.9730829 -1.9730581 -0.3668100 -0.3312490 -0.1649168 -0.1644586 0.1590328 0.1654559 0.3950658 0.4495140 0.4592407 0.4669998 0.5333903 0.5405445 0.5407924 0.5501172 0.5722417 0.5856652 0.6084314 0.6100701 0.8346485 0.8583432 0.8980044 0.9087099 0.9100910 0.9584724 1.0407091 1.0593663 1.1397074 1.1807992 1.2028235 1.2677929 1.2846825 1.3109841 1.4873180 1.5207824 1.6039099 1.6156484 1.6908180 1.7145999 1.7358018 1.7690216 1.8505813 1.8522396 1.9100380 1.9625761 1.9689991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44177 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446534 -3.2446499 -3.2397175 -3.2397155 -3.2142339 -3.2142300 -1.9875816 -1.9875395 -1.9837961 -1.9837432 -1.9834814 -1.9834024 -1.9814675 -1.9814661 -1.9778626 -1.9778117 -1.9776886 -1.9776568 -1.9773009 -1.9771970 -1.9767003 -1.9765869 -1.9747010 -1.9746439 -1.9730822 -1.9730587 -0.3665305 -0.3315665 -0.1649083 -0.1644540 0.1590012 0.1653137 0.3957489 0.4495312 0.4592177 0.4666288 0.5335112 0.5405408 0.5407851 0.5499400 0.5723813 0.5855720 0.6084417 0.6100534 0.8351159 0.8584703 0.8978023 0.9082542 0.9104912 0.9580701 1.0408472 1.0592050 1.1398270 1.1802374 1.2033184 1.2671906 1.2848659 1.3107188 1.4875779 1.5204881 1.6039377 1.6154727 1.6913032 1.7153466 1.7354993 1.7692883 1.8514856 1.8518645 1.9091667 1.9615945 1.9695608 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44277 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446534 -3.2446499 -3.2397176 -3.2397154 -3.2142338 -3.2142301 -1.9875811 -1.9875399 -1.9837954 -1.9837439 -1.9834814 -1.9834024 -1.9814679 -1.9814655 -1.9778622 -1.9778120 -1.9776880 -1.9776574 -1.9773006 -1.9771976 -1.9766995 -1.9765874 -1.9747004 -1.9746445 -1.9730815 -1.9730594 -0.3662507 -0.3318839 -0.1648998 -0.1644496 0.1589711 0.1651730 0.3964308 0.4495442 0.4591941 0.4662584 0.5336322 0.5405371 0.5407779 0.5497636 0.5725203 0.5854787 0.6084521 0.6100367 0.8355831 0.8585966 0.8976008 0.9078001 0.9108916 0.9576672 1.0409862 1.0590436 1.1399508 1.1796790 1.2038144 1.2665892 1.2850500 1.3104543 1.4878383 1.5201937 1.6039665 1.6152984 1.6917861 1.7160926 1.7351966 1.7695410 1.8515065 1.8523909 1.9082962 1.9606132 1.9701230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44378 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446534 -3.2446499 -3.2397176 -3.2397154 -3.2142338 -3.2142301 -1.9875805 -1.9875403 -1.9837947 -1.9837447 -1.9834815 -1.9834023 -1.9814683 -1.9814649 -1.9778618 -1.9778123 -1.9776875 -1.9776580 -1.9773003 -1.9771982 -1.9766986 -1.9765879 -1.9746998 -1.9746451 -1.9730808 -1.9730600 -0.3659703 -0.3322010 -0.1648912 -0.1644454 0.1589423 0.1650339 0.3971117 0.4495527 0.4591699 0.4658887 0.5337534 0.5405335 0.5407708 0.5495879 0.5726588 0.5853850 0.6084626 0.6100200 0.8360499 0.8587222 0.8974001 0.9073478 0.9112925 0.9572638 1.0411258 1.0588821 1.1400787 1.1791239 1.2043113 1.2659885 1.2852348 1.3101906 1.4880994 1.5198992 1.6039965 1.6151255 1.6922666 1.7168377 1.7348935 1.7697793 1.8511660 1.8532971 1.9074266 1.9596322 1.9706859 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44478 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446533 -3.2446499 -3.2397176 -3.2397154 -3.2142338 -3.2142301 -1.9875800 -1.9875407 -1.9837939 -1.9837455 -1.9834815 -1.9834023 -1.9814686 -1.9814643 -1.9778614 -1.9778126 -1.9776869 -1.9776586 -1.9772999 -1.9771989 -1.9766977 -1.9765884 -1.9746991 -1.9746457 -1.9730801 -1.9730606 -0.3656895 -0.3325180 -0.1648826 -0.1644414 0.1589150 0.1648962 0.3977914 0.4495565 0.4591451 0.4655201 0.5338747 0.5405301 0.5407638 0.5494130 0.5727968 0.5852911 0.6084731 0.6100034 0.8365164 0.8588468 0.8972000 0.9068974 0.9116937 0.9568598 1.0412663 1.0587204 1.1402108 1.1785721 1.2048093 1.2653887 1.2854202 1.3099277 1.4883610 1.5196046 1.6040277 1.6149539 1.6927448 1.7175818 1.7345904 1.7700027 1.8508433 1.8542043 1.9065580 1.9586516 1.9712494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44578 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446533 -3.2446499 -3.2397176 -3.2397153 -3.2142337 -3.2142302 -1.9875795 -1.9875411 -1.9837932 -1.9837462 -1.9834815 -1.9834022 -1.9814690 -1.9814637 -1.9778611 -1.9778129 -1.9776864 -1.9776592 -1.9772996 -1.9771995 -1.9766968 -1.9765889 -1.9746985 -1.9746462 -1.9730793 -1.9730613 -0.3654083 -0.3328349 -0.1648741 -0.1644375 0.1588891 0.1647600 0.3984700 0.4495550 0.4591198 0.4651532 0.5339961 0.5405267 0.5407568 0.5492388 0.5729343 0.5851969 0.6084837 0.6099868 0.8369825 0.8589703 0.8970008 0.9064489 0.9120953 0.9564552 1.0414074 1.0585587 1.1403469 1.1780238 1.2053082 1.2647896 1.2856062 1.3096655 1.4886232 1.5193099 1.6040599 1.6147837 1.6932206 1.7183248 1.7342873 1.7702109 1.8505389 1.8551124 1.9056905 1.9576712 1.9718133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44679 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252562 -3.2446533 -3.2446499 -3.2397177 -3.2397153 -3.2142337 -3.2142302 -1.9875789 -1.9875416 -1.9837925 -1.9837470 -1.9834815 -1.9834021 -1.9814694 -1.9814631 -1.9778607 -1.9778132 -1.9776858 -1.9776598 -1.9772993 -1.9772001 -1.9766960 -1.9765895 -1.9746979 -1.9746468 -1.9730786 -1.9730619 -0.3651266 -0.3331516 -0.1648655 -0.1644339 0.1588647 0.1646254 0.3991475 0.4495480 0.4590939 0.4647881 0.5341177 0.5405234 0.5407500 0.5490654 0.5730713 0.5851025 0.6084944 0.6099702 0.8374480 0.8590925 0.8968025 0.9060026 0.9124973 0.9560501 1.0415493 1.0583968 1.1404872 1.1774788 1.2058082 1.2641914 1.2857929 1.3094042 1.4888859 1.5190152 1.6040933 1.6146148 1.6936940 1.7190663 1.7339843 1.7704034 1.8502532 1.8560215 1.9048240 1.9566911 1.9723779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44779 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252562 -3.2446533 -3.2446499 -3.2397177 -3.2397153 -3.2142336 -3.2142302 -1.9875784 -1.9875420 -1.9837918 -1.9837477 -1.9834815 -1.9834021 -1.9814698 -1.9814625 -1.9778603 -1.9778135 -1.9776853 -1.9776604 -1.9772989 -1.9772008 -1.9766951 -1.9765900 -1.9746973 -1.9746474 -1.9730779 -1.9730626 -0.3648444 -0.3334681 -0.1648570 -0.1644304 0.1588416 0.1644922 0.3998237 0.4495350 0.4590674 0.4644255 0.5342394 0.5405202 0.5407433 0.5488928 0.5732077 0.5850077 0.6085052 0.6099537 0.8379130 0.8592134 0.8966051 0.9055585 0.9128996 0.9556445 1.0416919 1.0582348 1.1406316 1.1769372 1.2063091 1.2635939 1.2859803 1.3091436 1.4891492 1.5187204 1.6041278 1.6144473 1.6941652 1.7198061 1.7336817 1.7705798 1.8499866 1.8569315 1.9039588 1.9557114 1.9729430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44880 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252563 -3.2446533 -3.2446499 -3.2397177 -3.2397152 -3.2142336 -3.2142303 -1.9875779 -1.9875424 -1.9837910 -1.9837485 -1.9834816 -1.9834020 -1.9814702 -1.9814620 -1.9778599 -1.9778139 -1.9776847 -1.9776610 -1.9772986 -1.9772014 -1.9766942 -1.9765905 -1.9746966 -1.9746480 -1.9730772 -1.9730632 -0.3645618 -0.3337844 -0.1648484 -0.1644271 0.1588200 0.1643606 0.4004988 0.4495155 0.4590403 0.4640659 0.5343612 0.5405171 0.5407366 0.5487209 0.5733437 0.5849127 0.6085160 0.6099372 0.8383774 0.8593327 0.8964087 0.9051168 0.9133022 0.9552384 1.0418352 1.0580726 1.1407800 1.1763990 1.2068111 1.2629973 1.2861683 1.3088839 1.4894131 1.5184256 1.6041635 1.6142811 1.6946340 1.7205440 1.7333799 1.7707399 1.8497393 1.8578425 1.9030948 1.9547320 1.9735086 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44980 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252563 -3.2446533 -3.2446500 -3.2397178 -3.2397152 -3.2142336 -3.2142303 -1.9875773 -1.9875428 -1.9837903 -1.9837492 -1.9834816 -1.9834020 -1.9814706 -1.9814614 -1.9778595 -1.9778142 -1.9776841 -1.9776616 -1.9772983 -1.9772020 -1.9766934 -1.9765910 -1.9746960 -1.9746486 -1.9730765 -1.9730639 -0.3642788 -0.3341005 -0.1648399 -0.1644240 0.1587998 0.1642305 0.4011726 0.4494890 0.4590128 0.4637096 0.5344832 0.5405141 0.5407300 0.5485498 0.5734791 0.5848174 0.6085269 0.6099208 0.8388410 0.8594504 0.8962134 0.9046776 0.9137052 0.9548318 1.0419792 1.0579104 1.1409326 1.1758643 1.2073140 1.2624015 1.2863569 1.3086249 1.4896775 1.5181307 1.6042003 1.6141163 1.6951005 1.7212794 1.7330791 1.7708831 1.8495118 1.8587544 1.9022322 1.9537530 1.9740747 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45080 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252563 -3.2446533 -3.2446500 -3.2397178 -3.2397152 -3.2142335 -3.2142303 -1.9875768 -1.9875432 -1.9837896 -1.9837500 -1.9834816 -1.9834019 -1.9814710 -1.9814608 -1.9778591 -1.9778145 -1.9776836 -1.9776622 -1.9772979 -1.9772026 -1.9766925 -1.9765915 -1.9746954 -1.9746491 -1.9730758 -1.9730645 -0.3639953 -0.3344165 -0.1648313 -0.1644211 0.1587811 0.1641019 0.4018451 0.4494549 0.4589847 0.4633574 0.5346053 0.5405112 0.5407236 0.5483795 0.5736140 0.5847219 0.6085379 0.6099043 0.8393039 0.8595662 0.8960192 0.9042412 0.9141085 0.9544248 1.0421238 1.0577481 1.1410893 1.1753329 1.2078179 1.2618064 1.2865462 1.3083667 1.4899424 1.5178358 1.6042383 1.6139528 1.6955648 1.7220116 1.7327799 1.7710093 1.8493043 1.8596672 1.9013710 1.9527743 1.9746413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45181 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252563 -3.2446532 -3.2446500 -3.2397178 -3.2397151 -3.2142335 -3.2142304 -1.9875762 -1.9875436 -1.9837888 -1.9837507 -1.9834816 -1.9834019 -1.9814714 -1.9814602 -1.9778587 -1.9778148 -1.9776830 -1.9776628 -1.9772976 -1.9772032 -1.9766916 -1.9765921 -1.9746947 -1.9746497 -1.9730750 -1.9730652 -0.3637114 -0.3347322 -0.1648228 -0.1644183 0.1587638 0.1639747 0.4025164 0.4494127 0.4589561 0.4630098 0.5347276 0.5405084 0.5407172 0.5482100 0.5737484 0.5846260 0.6085490 0.6098880 0.8397660 0.8596800 0.8958263 0.9038076 0.9145122 0.9540174 1.0422690 1.0575856 1.1412500 1.1748050 1.2083229 1.2612123 1.2867361 1.3081092 1.4902079 1.5175409 1.6042774 1.6137907 1.6960268 1.7227400 1.7324832 1.7711180 1.8491173 1.8605809 1.9005113 1.9517960 1.9752085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 848.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45281 0.00000 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252563 -3.2446523 -3.2446499 -3.2397174 -3.2397151 -3.2142334 -3.2142303 -1.9875621 -1.9875412 -1.9837875 -1.9837397 -1.9834370 -1.9833929 -1.9814644 -1.9814353 -1.9778525 -1.9778038 -1.9776813 -1.9776441 -1.9772895 -1.9772030 -1.9766864 -1.9765922 -1.9746904 -1.9746500 -1.9730743 -1.9730656 -0.3634270 -0.3350477 -0.1648143 -0.1644157 0.1587479 0.1638492 0.4031864 0.4493630 0.4589272 0.4626681 0.5348507 0.5405200 0.5407110 0.5480423 0.5738826 0.5845299 0.6085618 0.6098746 0.8402284 0.8597927 0.8956349 0.9033790 0.9149176 0.9536121 1.0424153 1.0574240 1.1414148 1.1742805 1.2088290 1.2606192 1.2869273 1.3078564 1.4904758 1.5172467 1.6043221 1.6136302 1.6964899 1.7234649 1.7321903 1.7712099 1.8489567 1.8614958 1.8996532 1.9508229 1.9757813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 848.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45382 0.00000 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252563 -3.2446523 -3.2446499 -3.2397174 -3.2397150 -3.2142333 -3.2142304 -1.9875616 -1.9875416 -1.9837868 -1.9837405 -1.9834370 -1.9833929 -1.9814648 -1.9814347 -1.9778521 -1.9778041 -1.9776807 -1.9776447 -1.9772892 -1.9772036 -1.9766856 -1.9765927 -1.9746898 -1.9746506 -1.9730736 -1.9730662 -0.3631422 -0.3353631 -0.1648058 -0.1644133 0.1587335 0.1637251 0.4038551 0.4493026 0.4588976 0.4623317 0.5349733 0.5405174 0.5407048 0.5478743 0.5740160 0.5844335 0.6085729 0.6098583 0.8406885 0.8599019 0.8954446 0.9029516 0.9153219 0.9532038 1.0425618 1.0572613 1.1415837 1.1737595 1.2093359 1.2600267 1.2871186 1.3076005 1.4907424 1.5169517 1.6043635 1.6134708 1.6969474 1.7241810 1.7319026 1.7712829 1.8488112 1.8624113 1.8987967 1.9498453 1.9763494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7930.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 848.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45482 0.00000 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252563 -3.2446523 -3.2446499 -3.2397174 -3.2397150 -3.2142333 -3.2142304 -1.9875611 -1.9875420 -1.9837861 -1.9837412 -1.9834371 -1.9833929 -1.9814652 -1.9814341 -1.9778518 -1.9778044 -1.9776801 -1.9776453 -1.9772888 -1.9772043 -1.9766847 -1.9765932 -1.9746891 -1.9746511 -1.9730728 -1.9730669 -0.3628570 -0.3356783 -0.1647974 -0.1644111 0.1587205 0.1636025 0.4045224 0.4492320 0.4588675 0.4620019 0.5350961 0.5405148 0.5406987 0.5477070 0.5741489 0.5843367 0.6085842 0.6098420 0.8411475 0.8600086 0.8952558 0.9025276 0.9157266 0.9527951 1.0427088 1.0570986 1.1417567 1.1732419 1.2098438 1.2594350 1.2873104 1.3073453 1.4910095 1.5166568 1.6044061 1.6133127 1.6974028 1.7248873 1.7316230 1.7713376 1.8486868 1.8633278 1.8979419 1.9488681 1.9769179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7930.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45582 0.00000 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252564 -3.2446523 -3.2446499 -3.2397174 -3.2397150 -3.2142333 -3.2142304 -1.9875607 -1.9875425 -1.9837853 -1.9837419 -1.9834371 -1.9833928 -1.9814656 -1.9814336 -1.9778514 -1.9778047 -1.9776796 -1.9776459 -1.9772884 -1.9772049 -1.9766839 -1.9765938 -1.9746885 -1.9746517 -1.9730721 -1.9730675 -0.3625713 -0.3359932 -0.1647889 -0.1644090 0.1587089 0.1634814 0.4051883 0.4491506 0.4588370 0.4616795 0.5352190 0.5405124 0.5406927 0.5475405 0.5742812 0.5842397 0.6085955 0.6098258 0.8416053 0.8601125 0.8950686 0.9021072 0.9161315 0.9523860 1.0428565 1.0569357 1.1419337 1.1727278 1.2103527 1.2588441 1.2875030 1.3070909 1.4912771 1.5163619 1.6044498 1.6131560 1.6978559 1.7255790 1.7313563 1.7713740 1.8485836 1.8642451 1.8970889 1.9478913 1.9774869 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 848.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45683 0.00000 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252564 -3.2446523 -3.2446499 -3.2397175 -3.2397149 -3.2142332 -3.2142305 -1.9875602 -1.9875429 -1.9837846 -1.9837426 -1.9834372 -1.9833928 -1.9814660 -1.9814330 -1.9778510 -1.9778050 -1.9776790 -1.9776465 -1.9772881 -1.9772055 -1.9766831 -1.9765943 -1.9746879 -1.9746523 -1.9730714 -1.9730681 -0.3622852 -0.3363080 -0.1647805 -0.1644072 0.1586987 0.1633618 0.4058528 0.4490577 0.4588060 0.4613653 0.5353422 0.5405100 0.5406868 0.5473748 0.5744131 0.5841424 0.6086070 0.6098096 0.8420618 0.8602134 0.8948830 0.9016905 0.9165368 0.9519766 1.0430047 1.0567728 1.1421148 1.1722172 1.2108626 1.2582541 1.2876961 1.3068373 1.4915453 1.5160670 1.6044947 1.6130006 1.6983068 1.7262479 1.7311106 1.7713918 1.8485020 1.8651633 1.8962378 1.9469150 1.9780563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45783 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252564 -3.2446524 -3.2446500 -3.2397175 -3.2397160 -3.2142335 -3.2142308 -1.9875644 -1.9875443 -1.9838033 -1.9837435 -1.9834373 -1.9834328 -1.9814701 -1.9814399 -1.9778510 -1.9778063 -1.9776896 -1.9776477 -1.9772900 -1.9772452 -1.9766848 -1.9766155 -1.9746872 -1.9746546 -1.9731069 -1.9730691 -0.3619988 -0.3366226 -0.1647722 -0.1644055 0.1586900 0.1632437 0.4065141 0.4489495 0.4587743 0.4610597 0.5354621 0.5405077 0.5406775 0.5472059 0.5745426 0.5840374 0.6086165 0.6097918 0.8425170 0.8603112 0.8946968 0.9012760 0.9169421 0.9515663 1.0431533 1.0566096 1.1422999 1.1717093 1.2113731 1.2576636 1.2878894 1.3065831 1.4918137 1.5157718 1.6045408 1.6128449 1.6987555 1.7268785 1.7309008 1.7713901 1.8484409 1.8660781 1.8953885 1.9459388 1.9786256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45884 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252564 -3.2446523 -3.2446500 -3.2397176 -3.2397160 -3.2142334 -3.2142309 -1.9875639 -1.9875447 -1.9838027 -1.9837442 -1.9834373 -1.9834328 -1.9814705 -1.9814393 -1.9778506 -1.9778066 -1.9776891 -1.9776484 -1.9772896 -1.9772459 -1.9766839 -1.9766161 -1.9746866 -1.9746552 -1.9731063 -1.9730697 -0.3617118 -0.3369369 -0.1647638 -0.1644039 0.1586828 0.1631272 0.4071757 0.4488313 0.4587425 0.4607639 0.5355857 0.5405055 0.5406718 0.5470417 0.5746735 0.5839395 0.6086281 0.6097757 0.8429707 0.8604057 0.8945148 0.9008673 0.9173480 0.9511562 1.0433026 1.0564465 1.1424890 1.1712056 1.2118849 1.2570752 1.2880839 1.3063310 1.4920829 1.5154770 1.6045880 1.6126922 1.6992021 1.7274433 1.7307553 1.7713703 1.8484024 1.8669981 1.8945415 1.9449633 1.9791959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45984 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252564 -3.2446523 -3.2446500 -3.2397176 -3.2397160 -3.2142334 -3.2142309 -1.9875634 -1.9875452 -1.9838020 -1.9837449 -1.9834374 -1.9834328 -1.9814710 -1.9814387 -1.9778502 -1.9778069 -1.9776885 -1.9776490 -1.9772892 -1.9772465 -1.9766831 -1.9766166 -1.9746860 -1.9746558 -1.9731057 -1.9730704 -0.3614244 -0.3372511 -0.1647555 -0.1644026 0.1586770 0.1630121 0.4078358 0.4486993 0.4587102 0.4604785 0.5357094 0.5405035 0.5406661 0.5468782 0.5748039 0.5838414 0.6086397 0.6097596 0.8434228 0.8604966 0.8943347 0.9004630 0.9177542 0.9507457 1.0434524 1.0562833 1.1426822 1.1707054 1.2123977 1.2564877 1.2882790 1.3060796 1.4923526 1.5151822 1.6046364 1.6125409 1.6996466 1.7278917 1.7307242 1.7713316 1.8483857 1.8679190 1.8936966 1.9439882 1.9797667 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46084 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252565 -3.2446523 -3.2446501 -3.2397176 -3.2397159 -3.2142333 -3.2142309 -1.9875630 -1.9875456 -1.9838014 -1.9837456 -1.9834374 -1.9834328 -1.9814714 -1.9814381 -1.9778498 -1.9778072 -1.9776880 -1.9776496 -1.9772888 -1.9772471 -1.9766822 -1.9766172 -1.9746853 -1.9746564 -1.9731051 -1.9730710 -0.3611366 -0.3375650 -0.1647472 -0.1644014 0.1586726 0.1628986 0.4084944 0.4485529 0.4586776 0.4602041 0.5358333 0.5405015 0.5406606 0.5467155 0.5749339 0.5837429 0.6086514 0.6097436 0.8438733 0.8605836 0.8941567 0.9000633 0.9181607 0.9503350 1.0436028 1.0561201 1.1428795 1.1702088 1.2129115 1.2559010 1.2884748 1.3058290 1.4926229 1.5148875 1.6046860 1.6123909 1.7000889 1.7281612 1.7308698 1.7712739 1.8483907 1.8688407 1.8928540 1.9430136 1.9803378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46185 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252565 -3.2446523 -3.2446501 -3.2397177 -3.2397159 -3.2142333 -3.2142310 -1.9875625 -1.9875460 -1.9838008 -1.9837463 -1.9834375 -1.9834328 -1.9814718 -1.9814376 -1.9778494 -1.9778076 -1.9776874 -1.9776502 -1.9772884 -1.9772478 -1.9766814 -1.9766178 -1.9746847 -1.9746570 -1.9731045 -1.9730716 -0.3608484 -0.3378787 -0.1647390 -0.1644004 0.1586697 0.1627866 0.4091515 0.4483914 0.4586446 0.4599414 0.5359574 0.5404996 0.5406551 0.5465535 0.5750633 0.5836441 0.6086631 0.6097276 0.8443220 0.8606667 0.8939808 0.8996683 0.9185676 0.9499239 1.0437536 1.0559568 1.1430808 1.1697156 1.2134263 1.2553152 1.2886712 1.3055792 1.4928936 1.5145928 1.6047368 1.6122422 1.7005291 1.7282295 1.7312145 1.7711973 1.8484174 1.8697633 1.8920137 1.9420394 1.9809093 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46285 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252565 -3.2446523 -3.2446501 -3.2397177 -3.2397159 -3.2142333 -3.2142310 -1.9875621 -1.9875465 -1.9838001 -1.9837470 -1.9834375 -1.9834328 -1.9814722 -1.9814370 -1.9778490 -1.9778079 -1.9776869 -1.9776508 -1.9772880 -1.9772484 -1.9766805 -1.9766184 -1.9746841 -1.9746576 -1.9731039 -1.9730722 -0.3605598 -0.3381921 -0.1647308 -0.1643996 0.1586683 0.1626761 0.4098070 0.4482144 0.4586112 0.4596910 0.5360818 0.5404978 0.5406498 0.5463923 0.5751923 0.5835450 0.6086749 0.6097116 0.8447687 0.8607455 0.8938072 0.8992784 0.9189747 0.9495126 1.0439050 1.0557935 1.1432861 1.1692260 1.2139421 1.2547302 1.2888683 1.3053301 1.4931648 1.5142983 1.6047888 1.6120949 1.7009673 1.7281426 1.7317121 1.7711017 1.8484659 1.8706868 1.8911758 1.9410656 1.9814813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46386 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252565 -3.2446523 -3.2446501 -3.2397177 -3.2397158 -3.2142332 -3.2142310 -1.9875616 -1.9875469 -1.9837995 -1.9837477 -1.9834376 -1.9834328 -1.9814727 -1.9814364 -1.9778486 -1.9778082 -1.9776864 -1.9776514 -1.9772877 -1.9772490 -1.9766797 -1.9766190 -1.9746834 -1.9746581 -1.9731033 -1.9730729 -0.3602707 -0.3385054 -0.1647227 -0.1643989 0.1586683 0.1625671 0.4104608 0.4480213 0.4585774 0.4594533 0.5362064 0.5404961 0.5406445 0.5462318 0.5753207 0.5834455 0.6086868 0.6096957 0.8452134 0.8608197 0.8936360 0.8988937 0.9193821 0.9491010 1.0440568 1.0556301 1.1434954 1.1687400 1.2144588 1.2541461 1.2890661 1.3050818 1.4934366 1.5140037 1.6048419 1.6119489 1.7014033 1.7279619 1.7323011 1.7709871 1.8485359 1.8716111 1.8903405 1.9400924 1.9820536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46486 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252568 -3.2446524 -3.2446516 -3.2397178 -3.2397175 -3.2142337 -3.2142316 -1.9875661 -1.9875479 -1.9837992 -1.9837512 -1.9834378 -1.9834335 -1.9815040 -1.9814731 -1.9778584 -1.9778324 -1.9776915 -1.9776521 -1.9772873 -1.9772503 -1.9766874 -1.9766198 -1.9747164 -1.9746630 -1.9731074 -1.9730752 -0.3599813 -0.3388186 -0.1647146 -0.1643984 0.1586696 0.1624595 0.4111107 0.4478117 0.4585432 0.4592284 0.5363311 0.5404937 0.5406212 0.5460703 0.5754470 0.5833424 0.6086913 0.6096758 0.8456556 0.8608879 0.8934657 0.8985138 0.9197878 0.9486888 1.0442090 1.0554663 1.1437087 1.1682566 1.2149765 1.2535608 1.2892644 1.3048341 1.4937087 1.5137093 1.6048961 1.6118012 1.7018352 1.7277282 1.7329365 1.7708526 1.8486265 1.8725352 1.8895078 1.9391195 1.9826229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46586 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252568 -3.2446524 -3.2446516 -3.2397178 -3.2397175 -3.2142337 -3.2142316 -1.9875657 -1.9875483 -1.9837985 -1.9837519 -1.9834378 -1.9834335 -1.9815035 -1.9814735 -1.9778581 -1.9778328 -1.9776910 -1.9776527 -1.9772869 -1.9772509 -1.9766865 -1.9766204 -1.9747158 -1.9746636 -1.9731068 -1.9730758 -0.3596914 -0.3391314 -0.1647066 -0.1643981 0.1586725 0.1623535 0.4117612 0.4475854 0.4585088 0.4590173 0.5364562 0.5404922 0.5406161 0.5459113 0.5755745 0.5832423 0.6087033 0.6096599 0.8460959 0.8609523 0.8932997 0.8981403 0.9201958 0.9482767 1.0443617 1.0553028 1.1439260 1.1677776 1.2154952 1.2529784 1.2894635 1.3045873 1.4939814 1.5134150 1.6049516 1.6116579 1.7022671 1.7274637 1.7336045 1.7707006 1.8487395 1.8734612 1.8886778 1.9381471 1.9831959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46687 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252568 -3.2446523 -3.2446516 -3.2397178 -3.2397175 -3.2142336 -3.2142317 -1.9875652 -1.9875488 -1.9837978 -1.9837526 -1.9834378 -1.9834335 -1.9815031 -1.9814740 -1.9778577 -1.9778331 -1.9776904 -1.9776533 -1.9772865 -1.9772515 -1.9766857 -1.9766210 -1.9747151 -1.9746642 -1.9731062 -1.9730764 -0.3594011 -0.3394439 -0.1646986 -0.1643979 0.1586769 0.1622491 0.4124101 0.4473423 0.4584741 0.4588198 0.5365814 0.5404908 0.5406110 0.5457530 0.5757016 0.5831420 0.6087154 0.6096441 0.8465338 0.8610115 0.8931365 0.8977728 0.9206040 0.9478644 1.0445149 1.0551392 1.1441474 1.1673022 1.2160148 1.2523969 1.2896632 1.3043412 1.4942546 1.5131208 1.6050084 1.6115159 1.7026970 1.7271800 1.7342889 1.7705301 1.8488737 1.8743880 1.8878507 1.9371753 1.9837693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8212.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46787 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252568 -3.2446523 -3.2446516 -3.2397179 -3.2397174 -3.2142336 -3.2142317 -1.9875648 -1.9875492 -1.9837972 -1.9837533 -1.9834379 -1.9834335 -1.9815026 -1.9814744 -1.9778573 -1.9778335 -1.9776899 -1.9776539 -1.9772861 -1.9772521 -1.9766849 -1.9766216 -1.9747145 -1.9746648 -1.9731056 -1.9730771 -0.3591104 -0.3397562 -0.1646907 -0.1643980 0.1586828 0.1621461 0.4130573 0.4470824 0.4584392 0.4586359 0.5367070 0.5404894 0.5406061 0.5455954 0.5758281 0.5830413 0.6087275 0.6096284 0.8469691 0.8610652 0.8929762 0.8974116 0.9210125 0.9474518 1.0446685 1.0549757 1.1443727 1.1668303 1.2165355 1.2518162 1.2898636 1.3040958 1.4945283 1.5128267 1.6050663 1.6113752 1.7031249 1.7268835 1.7349834 1.7703412 1.8490288 1.8753157 1.8870265 1.9362039 1.9843430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46888 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252569 -3.2446523 -3.2446516 -3.2397179 -3.2397174 -3.2142336 -3.2142317 -1.9875643 -1.9875497 -1.9837965 -1.9837541 -1.9834379 -1.9834335 -1.9815022 -1.9814748 -1.9778569 -1.9778339 -1.9776894 -1.9776545 -1.9772857 -1.9772527 -1.9766841 -1.9766222 -1.9747139 -1.9746654 -1.9731050 -1.9730777 -0.3588192 -0.3400683 -0.1646828 -0.1643981 0.1586901 0.1620447 0.4137026 0.4468057 0.4584040 0.4584655 0.5368328 0.5404882 0.5406012 0.5454386 0.5759542 0.5829403 0.6087398 0.6096127 0.8474017 0.8611131 0.8928190 0.8970568 0.9214213 0.9470390 1.0448225 1.0548120 1.1446020 1.1663621 1.2170571 1.2512363 1.2900646 1.3038512 1.4948024 1.5125327 1.6051254 1.6112359 1.7035508 1.7265782 1.7356839 1.7701342 1.8492048 1.8762443 1.8862053 1.9352330 1.9849171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46988 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252569 -3.2446523 -3.2446516 -3.2397179 -3.2397174 -3.2142335 -3.2142318 -1.9875639 -1.9875501 -1.9837959 -1.9837548 -1.9834379 -1.9834334 -1.9815017 -1.9814753 -1.9778566 -1.9778342 -1.9776889 -1.9776551 -1.9772853 -1.9772533 -1.9766833 -1.9766228 -1.9747133 -1.9746660 -1.9731044 -1.9730783 -0.3585277 -0.3403801 -0.1646750 -0.1643985 0.1586988 0.1619448 0.4143462 0.4465125 0.4583084 0.4583686 0.5369588 0.5404871 0.5405964 0.5452824 0.5760798 0.5828390 0.6087520 0.6095970 0.8478315 0.8611548 0.8926650 0.8967089 0.9218303 0.9466260 1.0449769 1.0546484 1.1448353 1.1658974 1.2175797 1.2506574 1.2902663 1.3036073 1.4950771 1.5122388 1.6051857 1.6110979 1.7039747 1.7262663 1.7363881 1.7699093 1.8494013 1.8771736 1.8853874 1.9342627 1.9854915 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47088 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252569 -3.2446523 -3.2446516 -3.2397179 -3.2397173 -3.2142335 -3.2142318 -1.9875634 -1.9875505 -1.9837952 -1.9837555 -1.9834380 -1.9834334 -1.9815013 -1.9814757 -1.9778562 -1.9778346 -1.9776883 -1.9776557 -1.9772849 -1.9772539 -1.9766825 -1.9766234 -1.9747127 -1.9746666 -1.9731038 -1.9730790 -0.3582358 -0.3406916 -0.1646673 -0.1643990 0.1587090 0.1618463 0.4149880 0.4462032 0.4581643 0.4583329 0.5370851 0.5404861 0.5405918 0.5451270 0.5762049 0.5827374 0.6087644 0.6095814 0.8482582 0.8611903 0.8925145 0.8963679 0.9222395 0.9462129 1.0451316 1.0544847 1.1450726 1.1654363 1.2181032 1.2500793 1.2904686 1.3033642 1.4953522 1.5119451 1.6052473 1.6109612 1.7043967 1.7259494 1.7370944 1.7696667 1.8496181 1.8781038 1.8845727 1.9332928 1.9860662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47189 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252569 -3.2446523 -3.2446516 -3.2397180 -3.2397173 -3.2142334 -3.2142318 -1.9875630 -1.9875510 -1.9837945 -1.9837562 -1.9834380 -1.9834334 -1.9815008 -1.9814761 -1.9778558 -1.9778350 -1.9776878 -1.9776563 -1.9772845 -1.9772545 -1.9766817 -1.9766241 -1.9747121 -1.9746672 -1.9731031 -1.9730796 -0.3579435 -0.3410029 -0.1646596 -0.1643997 0.1587207 0.1617494 0.4156278 0.4458781 0.4580329 0.4582971 0.5372117 0.5404851 0.5405872 0.5449723 0.5763295 0.5826354 0.6087768 0.6095658 0.8486818 0.8612190 0.8923674 0.8960343 0.9226491 0.9457996 1.0452868 1.0543210 1.1453138 1.1649787 1.2186278 1.2495021 1.2906716 1.3031218 1.4956277 1.5116515 1.6053100 1.6108259 1.7048167 1.7256283 1.7378016 1.7694068 1.8498548 1.8790348 1.8837614 1.9323235 1.9866411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47289 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252569 -3.2446523 -3.2446517 -3.2397180 -3.2397173 -3.2142334 -3.2142319 -1.9875626 -1.9875514 -1.9837939 -1.9837569 -1.9834380 -1.9834334 -1.9815004 -1.9814765 -1.9778555 -1.9778354 -1.9776873 -1.9776569 -1.9772840 -1.9772551 -1.9766809 -1.9766247 -1.9747115 -1.9746677 -1.9731025 -1.9730802 -0.3576507 -0.3413139 -0.1646520 -0.1644005 0.1587339 0.1616540 0.4162658 0.4455377 0.4579135 0.4582610 0.5373386 0.5404843 0.5405827 0.5448183 0.5764537 0.5825331 0.6087893 0.6095503 0.8491020 0.8612409 0.8922242 0.8957082 0.9230588 0.9453861 1.0454424 1.0541572 1.1455590 1.1645248 1.2191532 1.2489257 1.2908753 1.3028801 1.4959038 1.5113581 1.6053740 1.6106918 1.7052347 1.7253039 1.7385089 1.7691298 1.8501112 1.8799666 1.8829536 1.9313546 1.9872164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47390 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252569 -3.2446523 -3.2446517 -3.2397180 -3.2397172 -3.2142334 -3.2142319 -1.9875621 -1.9875518 -1.9837932 -1.9837576 -1.9834380 -1.9834334 -1.9814999 -1.9814770 -1.9778551 -1.9778357 -1.9776868 -1.9776575 -1.9772836 -1.9772557 -1.9766801 -1.9766253 -1.9747108 -1.9746683 -1.9731019 -1.9730809 -0.3573576 -0.3416247 -0.1646445 -0.1644015 0.1587485 0.1615602 0.4169018 0.4451826 0.4578057 0.4582248 0.5374657 0.5404835 0.5405783 0.5446649 0.5765774 0.5824305 0.6088018 0.6095348 0.8495187 0.8612556 0.8920848 0.8953900 0.9234688 0.9449724 1.0455983 1.0539935 1.1458082 1.1640745 1.2196797 1.2483503 1.2910796 1.3026391 1.4961802 1.5110648 1.6054391 1.6105591 1.7056509 1.7249765 1.7392158 1.7688360 1.8503868 1.8808992 1.8821495 1.9303863 1.9877919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47490 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252570 -3.2446523 -3.2446517 -3.2397181 -3.2397172 -3.2142333 -3.2142319 -1.9875617 -1.9875523 -1.9837926 -1.9837583 -1.9834381 -1.9834334 -1.9814995 -1.9814774 -1.9778547 -1.9778361 -1.9776862 -1.9776581 -1.9772832 -1.9772563 -1.9766793 -1.9766259 -1.9747102 -1.9746689 -1.9731013 -1.9730815 -0.3570641 -0.3419352 -0.1646370 -0.1644027 0.1587646 0.1614678 0.4175359 0.4448135 0.4577090 0.4581885 0.5375932 0.5404829 0.5405740 0.5445123 0.5767007 0.5823275 0.6088144 0.6095194 0.8499317 0.8612628 0.8919495 0.8950799 0.9238791 0.9445586 1.0457545 1.0538297 1.1460613 1.1636279 1.2202071 1.2477757 1.2912846 1.3023989 1.4964572 1.5107717 1.6055055 1.6104277 1.7060651 1.7246467 1.7399218 1.7685258 1.8506814 1.8813492 1.8818326 1.9294186 1.9883677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47590 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252570 -3.2446522 -3.2446517 -3.2397181 -3.2397172 -3.2142333 -3.2142320 -1.9875612 -1.9875527 -1.9837919 -1.9837590 -1.9834381 -1.9834334 -1.9814990 -1.9814778 -1.9778543 -1.9778365 -1.9776857 -1.9776587 -1.9772828 -1.9772569 -1.9766785 -1.9766265 -1.9747096 -1.9746695 -1.9731007 -1.9730821 -0.3567702 -0.3422455 -0.1646296 -0.1644040 0.1587822 0.1613769 0.4181679 0.4444308 0.4576227 0.4581521 0.5377209 0.5404823 0.5405698 0.5443603 0.5768235 0.5822242 0.6088271 0.6095040 0.8503408 0.8612622 0.8918186 0.8947782 0.9242895 0.9441447 1.0459111 1.0536660 1.1463184 1.1631848 1.2207355 1.2472020 1.2914902 1.3021594 1.4967345 1.5104787 1.6055731 1.6102977 1.7064775 1.7243145 1.7406265 1.7681996 1.8509946 1.8805528 1.8827668 1.9284514 1.9889437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47691 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252570 -3.2446522 -3.2446517 -3.2397181 -3.2397171 -3.2142333 -3.2142320 -1.9875608 -1.9875532 -1.9837912 -1.9837597 -1.9834381 -1.9834333 -1.9814986 -1.9814783 -1.9778540 -1.9778368 -1.9776852 -1.9776592 -1.9772823 -1.9772575 -1.9766777 -1.9766272 -1.9747090 -1.9746701 -1.9731000 -1.9730827 -0.3564759 -0.3425554 -0.1646223 -0.1644055 0.1588012 0.1612876 0.4187978 0.4440353 0.4575461 0.4581156 0.5378490 0.5404819 0.5405657 0.5442090 0.5769459 0.5821206 0.6088398 0.6094887 0.8507458 0.8612537 0.8916921 0.8944852 0.9247002 0.9437307 1.0460680 1.0535022 1.1465794 1.1627454 1.2212648 1.2466291 1.2916965 1.3019206 1.4970124 1.5101860 1.6056420 1.6101689 1.7068880 1.7239802 1.7413296 1.7678576 1.8513260 1.8797604 1.8837019 1.9274847 1.9895200 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47791 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252570 -3.2446522 -3.2446517 -3.2397181 -3.2397171 -3.2142332 -3.2142321 -1.9875603 -1.9875536 -1.9837906 -1.9837604 -1.9834381 -1.9834333 -1.9814981 -1.9814787 -1.9778536 -1.9778372 -1.9776846 -1.9776598 -1.9772819 -1.9772580 -1.9766769 -1.9766278 -1.9747084 -1.9746707 -1.9730994 -1.9730834 -0.3561812 -0.3428651 -0.1646151 -0.1644071 0.1588217 0.1611997 0.4194257 0.4436276 0.4574787 0.4580791 0.5379774 0.5404815 0.5405617 0.5440584 0.5770678 0.5820166 0.6088526 0.6094734 0.8511465 0.8612369 0.8915703 0.8942010 0.9251111 0.9433165 1.0462252 1.0533385 1.1468444 1.1623096 1.2217951 1.2460572 1.2919035 1.3016826 1.4972906 1.5098934 1.6057120 1.6100415 1.7072967 1.7236440 1.7420307 1.7675003 1.8516751 1.8789722 1.8846377 1.9265186 1.9900965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47892 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252570 -3.2446522 -3.2446517 -3.2397182 -3.2397171 -3.2142332 -3.2142321 -1.9875599 -1.9875541 -1.9837899 -1.9837611 -1.9834382 -1.9834333 -1.9814977 -1.9814791 -1.9778532 -1.9778376 -1.9776841 -1.9776604 -1.9772815 -1.9772586 -1.9766761 -1.9766284 -1.9747078 -1.9746713 -1.9730988 -1.9730840 -0.3558861 -0.3431746 -0.1646079 -0.1644089 0.1588437 0.1611134 0.4200513 0.4432084 0.4574199 0.4580426 0.5381061 0.5404812 0.5405578 0.5439084 0.5771892 0.5819123 0.6088655 0.6094581 0.8515427 0.8612115 0.8914533 0.8939261 0.9255223 0.9429023 1.0463828 1.0531747 1.1471133 1.1618775 1.2223264 1.2454861 1.2921111 1.3014452 1.4975693 1.5096009 1.6057833 1.6099154 1.7077035 1.7233059 1.7427297 1.7671281 1.8520417 1.8781884 1.8855742 1.9255530 1.9906732 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47992 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252570 -3.2446522 -3.2446517 -3.2397182 -3.2397170 -3.2142332 -3.2142321 -1.9875594 -1.9875545 -1.9837892 -1.9837618 -1.9834382 -1.9834333 -1.9814972 -1.9814796 -1.9778528 -1.9778379 -1.9776835 -1.9776610 -1.9772810 -1.9772592 -1.9766753 -1.9766291 -1.9747072 -1.9746719 -1.9730982 -1.9730846 -0.3555907 -0.3434837 -0.1646009 -0.1644109 0.1588672 0.1610286 0.4206748 0.4427781 0.4573690 0.4580060 0.5382351 0.5404811 0.5405540 0.5437591 0.5773102 0.5818076 0.6088784 0.6094429 0.8519342 0.8611773 0.8913415 0.8936605 0.9259336 0.9424879 1.0465406 1.0530110 1.1473861 1.1614491 1.2228586 1.2449160 1.2923194 1.3012086 1.4978484 1.5093087 1.6058558 1.6097906 1.7081085 1.7229661 1.7434263 1.7667413 1.8524253 1.8774090 1.8865116 1.9245880 1.9912501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48092 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252570 -3.2446522 -3.2446518 -3.2397182 -3.2397170 -3.2142331 -3.2142322 -1.9875590 -1.9875549 -1.9837886 -1.9837625 -1.9834382 -1.9834333 -1.9814968 -1.9814800 -1.9778525 -1.9778383 -1.9776830 -1.9776616 -1.9772806 -1.9772598 -1.9766746 -1.9766297 -1.9747066 -1.9746724 -1.9730975 -1.9730852 -0.3552948 -0.3437926 -0.1645939 -0.1644130 0.1588921 0.1609453 0.4212960 0.4423376 0.4573255 0.4579695 0.5383645 0.5404810 0.5405503 0.5436105 0.5774308 0.5817026 0.6088914 0.6094278 0.8523208 0.8611341 0.8912351 0.8934045 0.9263451 0.9420735 1.0466988 1.0528473 1.1476628 1.1610243 1.2233918 1.2443467 1.2925284 1.3009727 1.4981280 1.5090167 1.6059296 1.6096671 1.7085117 1.7226246 1.7441204 1.7663403 1.8528254 1.8766344 1.8874497 1.9236236 1.9918272 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48193 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252571 -3.2446522 -3.2446518 -3.2397183 -3.2397170 -3.2142331 -3.2142322 -1.9875586 -1.9875554 -1.9837879 -1.9837632 -1.9834382 -1.9834332 -1.9814963 -1.9814804 -1.9778521 -1.9778387 -1.9776825 -1.9776622 -1.9772801 -1.9772603 -1.9766738 -1.9766303 -1.9747059 -1.9746730 -1.9730969 -1.9730858 -0.3549986 -0.3441012 -0.1645871 -0.1644152 0.1589186 0.1608635 0.4219149 0.4418872 0.4572888 0.4579331 0.5384942 0.5404810 0.5405467 0.5434624 0.5775509 0.5815972 0.6089045 0.6094127 0.8527022 0.8610817 0.8911342 0.8931584 0.9267569 0.9416590 1.0468572 1.0526836 1.1479435 1.1606031 1.2239259 1.2437783 1.2927381 1.3007375 1.4984079 1.5087249 1.6060045 1.6095449 1.7089131 1.7222815 1.7448116 1.7659256 1.8532417 1.8758645 1.8883886 1.9226597 1.9924044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48293 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252571 -3.2446522 -3.2446518 -3.2397183 -3.2397169 -3.2142330 -3.2142322 -1.9875581 -1.9875558 -1.9837872 -1.9837639 -1.9834382 -1.9834332 -1.9814959 -1.9814809 -1.9778517 -1.9778390 -1.9776819 -1.9776628 -1.9772797 -1.9772609 -1.9766730 -1.9766310 -1.9747053 -1.9746736 -1.9730963 -1.9730865 -0.3547020 -0.3444095 -0.1645803 -0.1644177 0.1589465 0.1607832 0.4225315 0.4414276 0.4572585 0.4578968 0.5386243 0.5404812 0.5405431 0.5433151 0.5776705 0.5814915 0.6089176 0.6093976 0.8530782 0.8610197 0.8910391 0.8929224 0.9271688 0.9412444 1.0470159 1.0525200 1.1482280 1.1601857 1.2244610 1.2432108 1.2929484 1.3005030 1.4986883 1.5084333 1.6060808 1.6094241 1.7093127 1.7219368 1.7454998 1.7654975 1.8536738 1.8750996 1.8893283 1.9216964 1.9929819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48394 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252571 -3.2446522 -3.2446518 -3.2397183 -3.2397169 -3.2142330 -3.2142323 -1.9875577 -1.9875563 -1.9837865 -1.9837646 -1.9834382 -1.9834332 -1.9814954 -1.9814813 -1.9778513 -1.9778394 -1.9776814 -1.9776633 -1.9772792 -1.9772615 -1.9766722 -1.9766316 -1.9747047 -1.9746742 -1.9730957 -1.9730871 -0.3544050 -0.3447175 -0.1645736 -0.1644202 0.1589759 0.1607044 0.4231456 0.4409592 0.4572340 0.4578607 0.5387547 0.5404814 0.5405397 0.5431683 0.5777898 0.5813854 0.6089307 0.6093826 0.8534485 0.8609481 0.8909501 0.8926966 0.9275809 0.9408298 1.0471749 1.0523564 1.1485165 1.1597719 1.2249970 1.2426443 1.2931594 1.3002693 1.4989691 1.5081420 1.6061582 1.6093045 1.7097106 1.7215906 1.7461848 1.7650564 1.8541212 1.8743398 1.8902687 1.9207337 1.9935595 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48494 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252571 -3.2446521 -3.2446518 -3.2397183 -3.2397169 -3.2142330 -3.2142323 -1.9875572 -1.9875567 -1.9837859 -1.9837653 -1.9834383 -1.9834332 -1.9814950 -1.9814817 -1.9778510 -1.9778398 -1.9776808 -1.9776639 -1.9772788 -1.9772620 -1.9766714 -1.9766322 -1.9747041 -1.9746748 -1.9730950 -1.9730877 -0.3541077 -0.3450252 -0.1645670 -0.1644229 0.1590067 0.1606271 0.4237573 0.4404826 0.4572149 0.4578247 0.5388855 0.5404817 0.5405364 0.5430221 0.5779085 0.5812789 0.6089440 0.6093677 0.8538130 0.8608667 0.8908674 0.8924813 0.9279932 0.9404151 1.0473341 1.0521928 1.1488088 1.1593619 1.2255340 1.2420786 1.2933710 1.3000362 1.4992503 1.5078508 1.6062369 1.6091862 1.7101067 1.7212428 1.7468664 1.7646028 1.8545836 1.8735854 1.8912099 1.9197716 1.9941372 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48594 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252571 -3.2446521 -3.2446518 -3.2397184 -3.2397168 -3.2142329 -3.2142323 -1.9875571 -1.9875568 -1.9837852 -1.9837660 -1.9834383 -1.9834331 -1.9814945 -1.9814822 -1.9778506 -1.9778402 -1.9776803 -1.9776645 -1.9772783 -1.9772626 -1.9766706 -1.9766329 -1.9747035 -1.9746754 -1.9730944 -1.9730883 -0.3538099 -0.3453326 -0.1645605 -0.1644258 0.1590391 0.1605513 0.4243664 0.4399982 0.4572007 0.4577890 0.5390167 0.5404821 0.5405332 0.5428766 0.5780269 0.5811721 0.6089573 0.6093528 0.8541714 0.8607752 0.8907912 0.8922766 0.9284057 0.9400004 1.0474936 1.0520292 1.1491051 1.1589555 1.2260719 1.2415138 1.2935833 1.2998039 1.4995319 1.5075599 1.6063169 1.6090693 1.7105011 1.7208935 1.7475444 1.7641369 1.8550604 1.8728364 1.8921518 1.9188101 1.9947151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48695 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252571 -3.2446521 -3.2446518 -3.2397184 -3.2397168 -3.2142329 -3.2142324 -1.9875576 -1.9875563 -1.9837845 -1.9837667 -1.9834383 -1.9834331 -1.9814941 -1.9814826 -1.9778502 -1.9778405 -1.9776797 -1.9776651 -1.9772779 -1.9772631 -1.9766699 -1.9766335 -1.9747029 -1.9746760 -1.9730938 -1.9730889 -0.3535118 -0.3456397 -0.1645541 -0.1644288 0.1590729 0.1604771 0.4249729 0.4395063 0.4571911 0.4577535 0.5391482 0.5404826 0.5405300 0.5427317 0.5781448 0.5810649 0.6089706 0.6093379 0.8545234 0.8606735 0.8907218 0.8920825 0.9288183 0.9395857 1.0476533 1.0518658 1.1494052 1.1585528 1.2266108 1.2409499 1.2937963 1.2995723 1.4998138 1.5072693 1.6063980 1.6089537 1.7108938 1.7205427 1.7482186 1.7636592 1.8555513 1.8720932 1.8930945 1.9178492 1.9952930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48795 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252572 -3.2446521 -3.2446518 -3.2397184 -3.2397168 -3.2142328 -3.2142324 -1.9875580 -1.9875559 -1.9837838 -1.9837674 -1.9834383 -1.9834331 -1.9814936 -1.9814830 -1.9778498 -1.9778409 -1.9776792 -1.9776657 -1.9772774 -1.9772637 -1.9766691 -1.9766342 -1.9747023 -1.9746766 -1.9730932 -1.9730895 -0.3532134 -0.3459465 -0.1645478 -0.1644320 0.1591082 0.1604043 0.4255768 0.4390075 0.4571856 0.4577184 0.5392802 0.5404832 0.5405270 0.5425873 0.5782623 0.5809574 0.6089840 0.6093231 0.8548688 0.8605616 0.8906594 0.8918993 0.9292311 0.9391709 1.0478133 1.0517024 1.1497092 1.1581539 1.2271506 1.2403869 1.2940100 1.2993413 1.5000962 1.5069789 1.6064805 1.6088393 1.7112848 1.7201905 1.7488889 1.7631702 1.8560560 1.8713558 1.8940379 1.9168890 1.9958711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48896 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252572 -3.2446521 -3.2446519 -3.2397185 -3.2397167 -3.2142328 -3.2142324 -1.9875585 -1.9875555 -1.9837832 -1.9837681 -1.9834383 -1.9834330 -1.9814932 -1.9814835 -1.9778495 -1.9778413 -1.9776786 -1.9776662 -1.9772769 -1.9772642 -1.9766683 -1.9766348 -1.9747017 -1.9746771 -1.9730925 -1.9730902 -0.3529146 -0.3462531 -0.1645416 -0.1644353 0.1591450 0.1603330 0.4261780 0.4385019 0.4571840 0.4576837 0.5394125 0.5404839 0.5405240 0.5424436 0.5783794 0.5808495 0.6089975 0.6093084 0.8552072 0.8604393 0.8906044 0.8917271 0.9296441 0.9387562 1.0479734 1.0515390 1.1500171 1.1577586 1.2276914 1.2398248 1.2942244 1.2991111 1.5003790 1.5066887 1.6065642 1.6087263 1.7116741 1.7198367 1.7495549 1.7626701 1.8565739 1.8706246 1.8949821 1.9159293 1.9964493 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48996 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252572 -3.2446521 -3.2446519 -3.2397185 -3.2397167 -3.2142328 -3.2142325 -1.9875589 -1.9875550 -1.9837825 -1.9837688 -1.9834383 -1.9834330 -1.9814927 -1.9814839 -1.9778491 -1.9778416 -1.9776781 -1.9776668 -1.9772765 -1.9772647 -1.9766675 -1.9766355 -1.9747011 -1.9746777 -1.9730919 -1.9730908 -0.3526154 -0.3465593 -0.1645355 -0.1644387 0.1591833 0.1602633 0.4267763 0.4379901 0.4571860 0.4576494 0.5395453 0.5404847 0.5405212 0.5423004 0.5784960 0.5807412 0.6090111 0.6092937 0.8555386 0.8603066 0.8905570 0.8915658 0.9300572 0.9383414 1.0481338 1.0513757 1.1503289 1.1573671 1.2282331 1.2392637 1.2944394 1.2988816 1.5006621 1.5063988 1.6066491 1.6086145 1.7120617 1.7194815 1.7502166 1.7621593 1.8571047 1.8698996 1.8959270 1.9149702 1.9970275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49096 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252572 -3.2446521 -3.2446519 -3.2397185 -3.2397167 -3.2142327 -3.2142325 -1.9875594 -1.9875546 -1.9837818 -1.9837695 -1.9834383 -1.9834330 -1.9814923 -1.9814843 -1.9778487 -1.9778420 -1.9776775 -1.9776674 -1.9772760 -1.9772653 -1.9766668 -1.9766361 -1.9747004 -1.9746783 -1.9730914 -1.9730913 -0.3523158 -0.3468652 -0.1645296 -0.1644423 0.1592231 0.1601950 0.4273718 0.4374722 0.4571912 0.4576156 0.5396784 0.5404856 0.5405185 0.5421578 0.5786122 0.5806325 0.6090246 0.6092790 0.8558625 0.8601633 0.8905174 0.8914156 0.9304705 0.9379266 1.0482944 1.0512125 1.1506445 1.1569794 1.2287758 1.2387034 1.2946551 1.2986528 1.5009456 1.5061092 1.6067353 1.6085041 1.7124477 1.7191248 1.7508738 1.7616383 1.8576480 1.8691812 1.8968726 1.9140118 1.9976059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49197 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252572 -3.2446521 -3.2446519 -3.2397186 -3.2397166 -3.2142327 -3.2142325 -1.9875598 -1.9875541 -1.9837811 -1.9837702 -1.9834383 -1.9834329 -1.9814918 -1.9814848 -1.9778484 -1.9778424 -1.9776770 -1.9776680 -1.9772755 -1.9772658 -1.9766660 -1.9766368 -1.9746998 -1.9746789 -1.9730920 -1.9730906 -0.3520159 -0.3471708 -0.1645237 -0.1644460 0.1592644 0.1601283 0.4279643 0.4369486 0.4571994 0.4575823 0.5398120 0.5404866 0.5405158 0.5420158 0.5787280 0.5805235 0.6090383 0.6092644 0.8561787 0.8600095 0.8904859 0.8912765 0.9308839 0.9375119 1.0484552 1.0510494 1.1509639 1.1565953 1.2293194 1.2381441 1.2948715 1.2984247 1.5012295 1.5058198 1.6068228 1.6083949 1.7128320 1.7187667 1.7515261 1.7611073 1.8582035 1.8684695 1.8978189 1.9130540 1.9981842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49297 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252572 -3.2446521 -3.2446519 -3.2397186 -3.2397166 -3.2142327 -3.2142326 -1.9875603 -1.9875537 -1.9837805 -1.9837708 -1.9834383 -1.9834329 -1.9814914 -1.9814852 -1.9778480 -1.9778428 -1.9776764 -1.9776685 -1.9772750 -1.9772664 -1.9766652 -1.9766374 -1.9746992 -1.9746795 -1.9730926 -1.9730900 -0.3517157 -0.3474760 -0.1645179 -0.1644499 0.1593072 0.1600631 0.4285537 0.4364195 0.4572103 0.4575497 0.5399461 0.5404877 0.5405133 0.5418744 0.5788434 0.5804141 0.6090520 0.6092499 0.8564871 0.8598451 0.8904628 0.8911485 0.9312974 0.9370972 1.0486162 1.0508863 1.1512873 1.1562150 1.2298639 1.2375856 1.2950885 1.2981973 1.5015138 1.5055307 1.6069115 1.6082870 1.7132147 1.7184071 1.7521733 1.7605668 1.8587707 1.8677647 1.8987659 1.9120968 1.9987626 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49398 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252572 -3.2446520 -3.2446519 -3.2397186 -3.2397166 -3.2142326 -3.2142326 -1.9875607 -1.9875533 -1.9837798 -1.9837715 -1.9834383 -1.9834329 -1.9814910 -1.9814857 -1.9778476 -1.9778431 -1.9776759 -1.9776691 -1.9772745 -1.9772669 -1.9766644 -1.9766381 -1.9746986 -1.9746801 -1.9730932 -1.9730894 -0.3514151 -0.3477810 -0.1645123 -0.1644539 0.1593514 0.1599993 0.4291401 0.4358852 0.4572237 0.4575178 0.5400805 0.5404889 0.5405108 0.5417334 0.5789583 0.5803043 0.6090658 0.6092354 0.8567872 0.8596703 0.8904483 0.8910314 0.9317110 0.9366825 1.0487774 1.0507234 1.1516144 1.1558385 1.2304094 1.2370281 1.2953063 1.2979706 1.5017984 1.5052419 1.6070015 1.6081805 1.7135958 1.7180460 1.7528154 1.7600170 1.8593494 1.8670672 1.8997137 1.9111403 1.9993411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49498 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446520 -3.2446519 -3.2397165 -3.2397162 -3.2142322 -3.2142318 -1.9875503 -1.9875459 -1.9837791 -1.9837722 -1.9834284 -1.9834282 -1.9814905 -1.9814861 -1.9778472 -1.9778435 -1.9776753 -1.9776697 -1.9772725 -1.9772674 -1.9766408 -1.9766338 -1.9746860 -1.9746801 -1.9730878 -1.9730815 -0.3511139 -0.3480856 -0.1645063 -0.1644578 0.1593974 0.1599372 0.4297236 0.4353514 0.4572419 0.4574900 0.5402206 0.5404902 0.5405084 0.5415960 0.5790760 0.5801995 0.6090796 0.6092210 0.8570821 0.8594866 0.8904451 0.8909274 0.9321248 0.9362678 1.0489387 1.0505605 1.1519462 1.1554657 1.2309570 1.2364722 1.2955248 1.2977469 1.5020860 1.5049540 1.6070927 1.6080752 1.7139753 1.7176844 1.7534524 1.7594597 1.8599468 1.8663787 1.9006621 1.9101844 1.9999199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49598 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446520 -3.2446519 -3.2397165 -3.2397162 -3.2142321 -3.2142318 -1.9875499 -1.9875463 -1.9837784 -1.9837729 -1.9834284 -1.9834282 -1.9814901 -1.9814865 -1.9778469 -1.9778439 -1.9776748 -1.9776702 -1.9772720 -1.9772679 -1.9766401 -1.9766345 -1.9746854 -1.9746807 -1.9730872 -1.9730822 -0.3508126 -0.3483900 -0.1645009 -0.1644621 0.1594446 0.1598765 0.4303033 0.4348074 0.4572597 0.4574597 0.5403560 0.5404916 0.5405062 0.5414562 0.5791902 0.5800889 0.6090935 0.6092066 0.8573651 0.8592908 0.8904487 0.8908323 0.9325387 0.9358532 1.0491002 1.0503977 1.1522810 1.1550967 1.2315043 1.2359165 1.2957439 1.2975216 1.5023713 1.5046658 1.6071852 1.6079712 1.7143532 1.7173204 1.7540832 1.7588925 1.8605472 1.8656963 1.9016113 1.9092292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49699 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446520 -3.2446519 -3.2397165 -3.2397163 -3.2142321 -3.2142319 -1.9875494 -1.9875468 -1.9837777 -1.9837736 -1.9834283 -1.9834283 -1.9814896 -1.9814870 -1.9778465 -1.9778442 -1.9776742 -1.9776708 -1.9772715 -1.9772684 -1.9766394 -1.9766352 -1.9746849 -1.9746813 -1.9730865 -1.9730828 -0.3505109 -0.3486939 -0.1644956 -0.1644665 0.1594934 0.1598172 0.4308797 0.4342587 0.4572794 0.4574303 0.5404918 0.5404931 0.5405040 0.5413169 0.5793039 0.5799779 0.6091074 0.6091922 0.8576391 0.8590846 0.8904616 0.8907481 0.9329527 0.9354386 1.0492619 1.0502351 1.1526197 1.1547315 1.2320526 1.2353618 1.2959637 1.2972969 1.5026569 1.5043778 1.6072790 1.6078684 1.7147295 1.7169548 1.7547081 1.7583170 1.8611579 1.8650219 1.9025611 1.9082746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49799 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397163 -3.2142321 -3.2142319 -1.9875490 -1.9875472 -1.9837770 -1.9837743 -1.9834283 -1.9834283 -1.9814892 -1.9814874 -1.9778461 -1.9778446 -1.9776736 -1.9776714 -1.9772710 -1.9772690 -1.9766387 -1.9766359 -1.9746843 -1.9746819 -1.9730859 -1.9730834 -0.3502090 -0.3489976 -0.1644904 -0.1644710 0.1595436 0.1597595 0.4314525 0.4337056 0.4573009 0.4574019 0.5404947 0.5405019 0.5406281 0.5411782 0.5794172 0.5798666 0.6091214 0.6091780 0.8579041 0.8588683 0.8904841 0.8906745 0.9333668 0.9350241 1.0494238 1.0500726 1.1529622 1.1543701 1.2326018 1.2348079 1.2961842 1.2970730 1.5029429 1.5040902 1.6073741 1.6077670 1.7151042 1.7165877 1.7553267 1.7577336 1.8617787 1.8643556 1.9035117 1.9073207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49900 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397163 -3.2142320 -3.2142320 -1.9875485 -1.9875476 -1.9837764 -1.9837750 -1.9834283 -1.9834283 -1.9814887 -1.9814879 -1.9778457 -1.9778450 -1.9776731 -1.9776719 -1.9772705 -1.9772695 -1.9766380 -1.9766366 -1.9746837 -1.9746825 -1.9730853 -1.9730840 -0.3499066 -0.3493010 -0.1644854 -0.1644757 0.1595953 0.1597033 0.4320216 0.4331483 0.4573241 0.4573747 0.5404963 0.5405000 0.5407649 0.5410399 0.5795302 0.5797549 0.6091355 0.6091637 0.8581596 0.8586419 0.8905165 0.8906115 0.9337810 0.9346097 1.0495858 1.0499102 1.1533084 1.1540124 1.2331519 1.2342550 1.2964054 1.2968498 1.5032293 1.5038029 1.6074704 1.6076669 1.7154774 1.7162192 1.7559388 1.7571425 1.8624091 1.8636979 1.9044629 1.9063674 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.00000 X MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778454 -1.9778454 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766373 -1.9766373 -1.9746831 -1.9746831 -1.9730847 -1.9730847 -0.3496040 -0.3496040 -0.1644805 -0.1644805 0.1596486 0.1596486 0.4325869 0.4325869 0.4573487 0.4573487 0.5404981 0.5404981 0.5409021 0.5409021 0.5796427 0.5796427 0.6091496 0.6091496 0.8584057 0.8584057 0.8905589 0.8905589 0.9341953 0.9341953 1.0497479 1.0497479 1.1536585 1.1536585 1.2337030 1.2337030 1.2966272 1.2966272 1.5035159 1.5035159 1.6075680 1.6075680 1.7158491 1.7158491 1.7565442 1.7565442 1.8630490 1.8630490 1.9054148 1.9054148 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00113 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778454 -1.9778454 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766373 -1.9766373 -1.9746831 -1.9746831 -1.9730847 -1.9730847 -0.3496037 -0.3496037 -0.1644812 -0.1644812 0.1596498 0.1596498 0.4325861 0.4325861 0.4573496 0.4573496 0.5404981 0.5404981 0.5409021 0.5409021 0.5796420 0.5796420 0.6091496 0.6091496 0.8583998 0.8583998 0.8905646 0.8905646 0.9341956 0.9341956 1.0497474 1.0497474 1.1536535 1.1536535 1.2337098 1.2337098 1.2966277 1.2966277 1.5035152 1.5035152 1.6075689 1.6075689 1.7158479 1.7158479 1.7565392 1.7565392 1.8630564 1.8630564 1.9054145 1.9054145 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00225 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778454 -1.9778454 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766373 -1.9766373 -1.9746831 -1.9746831 -1.9730847 -1.9730847 -0.3496029 -0.3496029 -0.1644836 -0.1644836 0.1596535 0.1596535 0.4325837 0.4325837 0.4573523 0.4573523 0.5404979 0.5404979 0.5409019 0.5409019 0.5796399 0.5796399 0.6091498 0.6091498 0.8583821 0.8583821 0.8905816 0.8905816 0.9341964 0.9341964 1.0497460 1.0497460 1.1536384 1.1536384 1.2337300 1.2337300 1.2966289 1.2966289 1.5035131 1.5035131 1.6075715 1.6075715 1.7158443 1.7158443 1.7565241 1.7565241 1.8630787 1.8630787 1.9054136 1.9054136 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00338 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778454 -1.9778454 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766373 -1.9766373 -1.9746831 -1.9746831 -1.9730847 -1.9730847 -0.3496017 -0.3496017 -0.1644876 -0.1644876 0.1596597 0.1596597 0.4325796 0.4325796 0.4573568 0.4573568 0.5404977 0.5404977 0.5409017 0.5409017 0.5796363 0.5796363 0.6091500 0.6091500 0.8583528 0.8583528 0.8906099 0.8906099 0.9341978 0.9341978 1.0497435 1.0497435 1.1536133 1.1536133 1.2337638 1.2337638 1.2966310 1.2966310 1.5035095 1.5035095 1.6075759 1.6075759 1.7158384 1.7158384 1.7564989 1.7564989 1.8631158 1.8631158 1.9054122 1.9054122 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00450 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766373 -1.9766373 -1.9746831 -1.9746831 -1.9730847 -1.9730847 -0.3495999 -0.3495999 -0.1644931 -0.1644931 0.1596683 0.1596683 0.4325739 0.4325739 0.4573631 0.4573631 0.5404975 0.5404975 0.5409013 0.5409013 0.5796313 0.5796313 0.6091503 0.6091503 0.8583117 0.8583117 0.8906494 0.8906494 0.9341998 0.9341998 1.0497401 1.0497401 1.1535782 1.1535782 1.2338110 1.2338110 1.2966339 1.2966339 1.5035044 1.5035044 1.6075820 1.6075820 1.7158300 1.7158300 1.7564638 1.7564638 1.8631677 1.8631677 1.9054101 1.9054101 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00563 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766373 -1.9766373 -1.9746830 -1.9746830 -1.9730847 -1.9730847 -0.3495976 -0.3495976 -0.1645002 -0.1645002 0.1596794 0.1596794 0.4325665 0.4325665 0.4573712 0.4573712 0.5404971 0.5404971 0.5409008 0.5409008 0.5796248 0.5796248 0.6091508 0.6091508 0.8582591 0.8582591 0.8907001 0.8907001 0.9342024 0.9342024 1.0497357 1.0497357 1.1535331 1.1535331 1.2338716 1.2338716 1.2966377 1.2966377 1.5034980 1.5034980 1.6075899 1.6075899 1.7158193 1.7158193 1.7564188 1.7564188 1.8632343 1.8632343 1.9054074 1.9054074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00676 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766372 -1.9766372 -1.9746830 -1.9746830 -1.9730847 -1.9730847 -0.3495948 -0.3495948 -0.1645089 -0.1645089 0.1596929 0.1596929 0.4325576 0.4325576 0.4573811 0.4573811 0.5404967 0.5404967 0.5409002 0.5409002 0.5796170 0.5796170 0.6091513 0.6091513 0.8581951 0.8581951 0.8907618 0.8907618 0.9342054 0.9342054 1.0497304 1.0497304 1.1534782 1.1534782 1.2339455 1.2339455 1.2966422 1.2966422 1.5034900 1.5034900 1.6075996 1.6075996 1.7158060 1.7158060 1.7563640 1.7563640 1.8633156 1.8633156 1.9054042 1.9054042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00788 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766372 -1.9766372 -1.9746830 -1.9746830 -1.9730847 -1.9730847 -0.3495915 -0.3495915 -0.1645191 -0.1645191 0.1597089 0.1597089 0.4325470 0.4325470 0.4573928 0.4573928 0.5404962 0.5404962 0.5408995 0.5408995 0.5796077 0.5796077 0.6091519 0.6091519 0.8581197 0.8581197 0.8908344 0.8908344 0.9342091 0.9342091 1.0497241 1.0497241 1.1534134 1.1534134 1.2340328 1.2340328 1.2966477 1.2966477 1.5034807 1.5034807 1.6076110 1.6076110 1.7157902 1.7157902 1.7562994 1.7562994 1.8634115 1.8634115 1.9054003 1.9054003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00901 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776725 -1.9776725 -1.9772699 -1.9772699 -1.9766372 -1.9766372 -1.9746830 -1.9746830 -1.9730847 -1.9730847 -0.3495877 -0.3495877 -0.1645309 -0.1645309 0.1597274 0.1597274 0.4325348 0.4325348 0.4574063 0.4574063 0.5404956 0.5404956 0.5408987 0.5408987 0.5795969 0.5795969 0.6091526 0.6091526 0.8580331 0.8580331 0.8909178 0.8909178 0.9342133 0.9342133 1.0497168 1.0497168 1.1533388 1.1533388 1.2341332 1.2341332 1.2966540 1.2966540 1.5034699 1.5034699 1.6076242 1.6076242 1.7157719 1.7157719 1.7562254 1.7562254 1.8635219 1.8635219 1.9053959 1.9053959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01014 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776725 -1.9776725 -1.9772699 -1.9772699 -1.9766372 -1.9766372 -1.9746830 -1.9746830 -1.9730847 -1.9730847 -0.3495834 -0.3495834 -0.1645443 -0.1645443 0.1597484 0.1597484 0.4325210 0.4325210 0.4574216 0.4574216 0.5404949 0.5404949 0.5408978 0.5408978 0.5795848 0.5795848 0.6091534 0.6091534 0.8579355 0.8579355 0.8910118 0.8910118 0.9342181 0.9342181 1.0497085 1.0497085 1.1532546 1.1532546 1.2342467 1.2342467 1.2966611 1.2966611 1.5034577 1.5034577 1.6076391 1.6076391 1.7157509 1.7157509 1.7561419 1.7561419 1.8636468 1.8636468 1.9053909 1.9053909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01126 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875480 -1.9875480 -1.9837756 -1.9837756 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776726 -1.9776726 -1.9772699 -1.9772699 -1.9766372 -1.9766372 -1.9746829 -1.9746829 -1.9730848 -1.9730848 -0.3495785 -0.3495785 -0.1645593 -0.1645593 0.1597718 0.1597718 0.4325056 0.4325056 0.4574386 0.4574386 0.5404941 0.5404941 0.5408967 0.5408967 0.5795712 0.5795712 0.6091543 0.6091543 0.8578272 0.8578272 0.8911161 0.8911161 0.9342235 0.9342235 1.0496993 1.0496993 1.1531608 1.1531608 1.2343733 1.2343733 1.2966691 1.2966691 1.5034441 1.5034441 1.6076558 1.6076558 1.7157272 1.7157272 1.7560492 1.7560492 1.8637859 1.8637859 1.9053852 1.9053852 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01239 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875480 -1.9875480 -1.9837756 -1.9837756 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776726 -1.9776726 -1.9772699 -1.9772699 -1.9766372 -1.9766372 -1.9746829 -1.9746829 -1.9730848 -1.9730848 -0.3495732 -0.3495732 -0.1645759 -0.1645759 0.1597976 0.1597976 0.4324885 0.4324885 0.4574574 0.4574574 0.5404933 0.5404933 0.5408956 0.5408956 0.5795562 0.5795562 0.6091553 0.6091553 0.8577082 0.8577082 0.8912306 0.8912306 0.9342294 0.9342294 1.0496890 1.0496890 1.1530575 1.1530575 1.2345127 1.2345127 1.2966780 1.2966780 1.5034290 1.5034290 1.6076742 1.6076742 1.7157008 1.7157008 1.7559475 1.7559475 1.8639393 1.8639393 1.9053790 1.9053790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01351 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875480 -1.9875480 -1.9837756 -1.9837756 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778452 -1.9778452 -1.9776726 -1.9776726 -1.9772699 -1.9772699 -1.9766372 -1.9766372 -1.9746829 -1.9746829 -1.9730848 -1.9730848 -0.3495673 -0.3495673 -0.1645940 -0.1645940 0.1598260 0.1598260 0.4324699 0.4324699 0.4574780 0.4574780 0.5404924 0.5404924 0.5408944 0.5408944 0.5795397 0.5795397 0.6091563 0.6091563 0.8575788 0.8575788 0.8913550 0.8913550 0.9342358 0.9342358 1.0496779 1.0496779 1.1529449 1.1529449 1.2346649 1.2346649 1.2966877 1.2966877 1.5034125 1.5034125 1.6076944 1.6076944 1.7156714 1.7156714 1.7558371 1.7558371 1.8641066 1.8641066 1.9053722 1.9053722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01464 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875561 -1.9875561 -1.9837756 -1.9837756 -1.9834360 -1.9834360 -1.9814883 -1.9814883 -1.9778452 -1.9778452 -1.9776726 -1.9776726 -1.9772709 -1.9772709 -1.9766520 -1.9766520 -1.9746885 -1.9746885 -1.9730909 -1.9730909 -0.3495611 -0.3495611 -0.1646140 -0.1646140 0.1598566 0.1598566 0.4324467 0.4324467 0.4574978 0.4574978 0.5404914 0.5404914 0.5408886 0.5408886 0.5795176 0.5795176 0.6091575 0.6091575 0.8574363 0.8574363 0.8914875 0.8914875 0.9342429 0.9342429 1.0496657 1.0496657 1.1528225 1.1528225 1.2348288 1.2348288 1.2966973 1.2966973 1.5033930 1.5033930 1.6077163 1.6077163 1.7156383 1.7156383 1.7557170 1.7557170 1.8642838 1.8642838 1.9053648 1.9053648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01577 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875560 -1.9875560 -1.9837756 -1.9837756 -1.9834361 -1.9834361 -1.9814882 -1.9814882 -1.9778452 -1.9778452 -1.9776726 -1.9776726 -1.9772709 -1.9772709 -1.9766520 -1.9766520 -1.9746884 -1.9746884 -1.9730910 -1.9730910 -0.3495542 -0.3495542 -0.1646353 -0.1646353 0.1598899 0.1598899 0.4324249 0.4324249 0.4575219 0.4575219 0.5404903 0.5404903 0.5408871 0.5408871 0.5794983 0.5794983 0.6091588 0.6091588 0.8572868 0.8572868 0.8916311 0.8916311 0.9342505 0.9342505 1.0496526 1.0496526 1.1526916 1.1526916 1.2350061 1.2350061 1.2967088 1.2967088 1.5033737 1.5033737 1.6077400 1.6077400 1.7156029 1.7156029 1.7555896 1.7555896 1.8644789 1.8644789 1.9053568 1.9053568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01689 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875560 -1.9875560 -1.9837756 -1.9837756 -1.9834361 -1.9834361 -1.9814882 -1.9814882 -1.9778452 -1.9778452 -1.9776726 -1.9776726 -1.9772709 -1.9772709 -1.9766520 -1.9766520 -1.9746884 -1.9746884 -1.9730910 -1.9730910 -0.3495469 -0.3495469 -0.1646581 -0.1646581 0.1599256 0.1599256 0.4324015 0.4324015 0.4575477 0.4575477 0.5404892 0.5404892 0.5408855 0.5408855 0.5794776 0.5794776 0.6091601 0.6091601 0.8571277 0.8571277 0.8917840 0.8917840 0.9342586 0.9342586 1.0496385 1.0496385 1.1525517 1.1525517 1.2351957 1.2351957 1.2967212 1.2967212 1.5033529 1.5033529 1.6077654 1.6077654 1.7155643 1.7155643 1.7554542 1.7554542 1.8646875 1.8646875 1.9053482 1.9053482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01802 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875560 -1.9875560 -1.9837756 -1.9837756 -1.9834361 -1.9834361 -1.9814882 -1.9814882 -1.9778451 -1.9778451 -1.9776726 -1.9776726 -1.9772709 -1.9772709 -1.9766520 -1.9766520 -1.9746883 -1.9746883 -1.9730911 -1.9730911 -0.3495390 -0.3495390 -0.1646825 -0.1646825 0.1599637 0.1599637 0.4323766 0.4323766 0.4575753 0.4575753 0.5404880 0.5404880 0.5408838 0.5408838 0.5794555 0.5794555 0.6091616 0.6091616 0.8569591 0.8569591 0.8919458 0.8919458 0.9342674 0.9342674 1.0496234 1.0496234 1.1524031 1.1524031 1.2353975 1.2353975 1.2967346 1.2967346 1.5033308 1.5033308 1.6077926 1.6077926 1.7155224 1.7155224 1.7553111 1.7553111 1.8649095 1.8649095 1.9053389 1.9053389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01914 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875560 -1.9875560 -1.9837756 -1.9837756 -1.9834361 -1.9834361 -1.9814882 -1.9814882 -1.9778451 -1.9778451 -1.9776726 -1.9776726 -1.9772709 -1.9772709 -1.9766520 -1.9766520 -1.9746883 -1.9746883 -1.9730911 -1.9730911 -0.3495306 -0.3495306 -0.1647085 -0.1647085 0.1600043 0.1600043 0.4323501 0.4323501 0.4576045 0.4576045 0.5404866 0.5404866 0.5408820 0.5408820 0.5794320 0.5794320 0.6091631 0.6091631 0.8567815 0.8567815 0.8921162 0.8921162 0.9342766 0.9342766 1.0496074 1.0496074 1.1522457 1.1522457 1.2356114 1.2356114 1.2967488 1.2967488 1.5033072 1.5033072 1.6078216 1.6078216 1.7154770 1.7154770 1.7551605 1.7551605 1.8651448 1.8651448 1.9053291 1.9053291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02027 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875559 -1.9875559 -1.9837756 -1.9837756 -1.9834362 -1.9834362 -1.9814882 -1.9814882 -1.9778451 -1.9778451 -1.9776726 -1.9776726 -1.9772708 -1.9772708 -1.9766520 -1.9766520 -1.9746883 -1.9746883 -1.9730912 -1.9730912 -0.3495217 -0.3495217 -0.1647360 -0.1647360 0.1600473 0.1600473 0.4323221 0.4323221 0.4576355 0.4576355 0.5404853 0.5404853 0.5408801 0.5408801 0.5794070 0.5794070 0.6091648 0.6091648 0.8565950 0.8565950 0.8922951 0.8922951 0.9342865 0.9342865 1.0495904 1.0495904 1.1520800 1.1520800 1.2358370 1.2358370 1.2967640 1.2967640 1.5032822 1.5032822 1.6078522 1.6078522 1.7154280 1.7154280 1.7550029 1.7550029 1.8653930 1.8653930 1.9053187 1.9053187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02140 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875559 -1.9875559 -1.9837756 -1.9837756 -1.9834362 -1.9834362 -1.9814882 -1.9814882 -1.9778450 -1.9778450 -1.9776726 -1.9776726 -1.9772708 -1.9772708 -1.9766520 -1.9766520 -1.9746882 -1.9746882 -1.9730912 -1.9730912 -0.3495123 -0.3495123 -0.1647651 -0.1647651 0.1600928 0.1600928 0.4322925 0.4322925 0.4576682 0.4576682 0.5404838 0.5404838 0.5408781 0.5408781 0.5793807 0.5793807 0.6091665 0.6091665 0.8563999 0.8563999 0.8924821 0.8924821 0.9342969 0.9342969 1.0495724 1.0495724 1.1519059 1.1519059 1.2360743 1.2360743 1.2967802 1.2967802 1.5032558 1.5032558 1.6078847 1.6078847 1.7153752 1.7153752 1.7548385 1.7548385 1.8656541 1.8656541 1.9053077 1.9053077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02252 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875559 -1.9875559 -1.9837756 -1.9837756 -1.9834362 -1.9834362 -1.9814882 -1.9814882 -1.9778450 -1.9778450 -1.9776727 -1.9776727 -1.9772708 -1.9772708 -1.9766520 -1.9766520 -1.9746882 -1.9746882 -1.9730913 -1.9730913 -0.3495024 -0.3495024 -0.1647958 -0.1647958 0.1601408 0.1601408 0.4322614 0.4322614 0.4577025 0.4577025 0.5404823 0.5404823 0.5408760 0.5408760 0.5793529 0.5793529 0.6091683 0.6091683 0.8561966 0.8561966 0.8926769 0.8926769 0.9343079 0.9343079 1.0495535 1.0495535 1.1517237 1.1517237 1.2363230 1.2363230 1.2967973 1.2967973 1.5032280 1.5032280 1.6079189 1.6079189 1.7153186 1.7153186 1.7546676 1.7546676 1.8659279 1.8659279 1.9052961 1.9052961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02365 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875558 -1.9875558 -1.9837756 -1.9837756 -1.9834362 -1.9834362 -1.9814882 -1.9814882 -1.9778450 -1.9778450 -1.9776727 -1.9776727 -1.9772708 -1.9772708 -1.9766519 -1.9766519 -1.9746881 -1.9746881 -1.9730913 -1.9730913 -0.3494920 -0.3494920 -0.1648280 -0.1648280 0.1601912 0.1601912 0.4322289 0.4322289 0.4577385 0.4577385 0.5404806 0.5404806 0.5408737 0.5408737 0.5793237 0.5793237 0.6091702 0.6091702 0.8559851 0.8559851 0.8928794 0.8928794 0.9343194 0.9343194 1.0495336 1.0495336 1.1515336 1.1515336 1.2365830 1.2365830 1.2968154 1.2968154 1.5031987 1.5031987 1.6079548 1.6079548 1.7152579 1.7152579 1.7544907 1.7544907 1.8662140 1.8662140 1.9052839 1.9052839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02477 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875558 -1.9875558 -1.9837756 -1.9837756 -1.9834363 -1.9834363 -1.9814882 -1.9814882 -1.9778449 -1.9778449 -1.9776727 -1.9776727 -1.9772708 -1.9772708 -1.9766519 -1.9766519 -1.9746881 -1.9746881 -1.9730914 -1.9730914 -0.3494811 -0.3494811 -0.1648617 -0.1648617 0.1602440 0.1602440 0.4321948 0.4321948 0.4577762 0.4577762 0.5404789 0.5404789 0.5408713 0.5408713 0.5792931 0.5792931 0.6091722 0.6091722 0.8557659 0.8557659 0.8930891 0.8930891 0.9343315 0.9343315 1.0495127 1.0495127 1.1513357 1.1513357 1.2368540 1.2368540 1.2968345 1.2968345 1.5031681 1.5031681 1.6079925 1.6079925 1.7151929 1.7151929 1.7543082 1.7543082 1.8665123 1.8665123 1.9052711 1.9052711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02590 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875558 -1.9875558 -1.9837756 -1.9837756 -1.9834363 -1.9834363 -1.9814882 -1.9814882 -1.9778449 -1.9778449 -1.9776727 -1.9776727 -1.9772708 -1.9772708 -1.9766519 -1.9766519 -1.9746880 -1.9746880 -1.9730914 -1.9730914 -0.3494696 -0.3494696 -0.1648970 -0.1648970 0.1602993 0.1602993 0.4321592 0.4321592 0.4578155 0.4578155 0.5404772 0.5404772 0.5408689 0.5408689 0.5792611 0.5792611 0.6091743 0.6091743 0.8555393 0.8555393 0.8933058 0.8933058 0.9343442 0.9343442 1.0494908 1.0494908 1.1511303 1.1511303 1.2371359 1.2371359 1.2968547 1.2968547 1.5031361 1.5031361 1.6080319 1.6080319 1.7151235 1.7151235 1.7541204 1.7541204 1.8668226 1.8668226 1.9052576 1.9052576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02703 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875557 -1.9875557 -1.9837756 -1.9837756 -1.9834363 -1.9834363 -1.9814881 -1.9814881 -1.9778448 -1.9778448 -1.9776727 -1.9776727 -1.9772708 -1.9772708 -1.9766519 -1.9766519 -1.9746879 -1.9746879 -1.9730915 -1.9730915 -0.3494577 -0.3494577 -0.1649339 -0.1649339 0.1603569 0.1603569 0.4321222 0.4321222 0.4578564 0.4578564 0.5404753 0.5404753 0.5408663 0.5408663 0.5792277 0.5792277 0.6091765 0.6091765 0.8553053 0.8553053 0.8935293 0.8935293 0.9343574 0.9343574 1.0494680 1.0494680 1.1509175 1.1509175 1.2374284 1.2374284 1.2968758 1.2968758 1.5031027 1.5031027 1.6080731 1.6080731 1.7150495 1.7150495 1.7539278 1.7539278 1.8671446 1.8671446 1.9052436 1.9052436 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02815 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875557 -1.9875557 -1.9837755 -1.9837755 -1.9834363 -1.9834363 -1.9814881 -1.9814881 -1.9778448 -1.9778448 -1.9776727 -1.9776727 -1.9772708 -1.9772708 -1.9766519 -1.9766519 -1.9746879 -1.9746879 -1.9730915 -1.9730915 -0.3494452 -0.3494452 -0.1649723 -0.1649723 0.1604171 0.1604171 0.4320837 0.4320837 0.4578990 0.4578990 0.5404734 0.5404734 0.5408636 0.5408636 0.5791929 0.5791929 0.6091788 0.6091788 0.8550644 0.8550644 0.8937593 0.8937593 0.9343712 0.9343712 1.0494443 1.0494443 1.1506975 1.1506975 1.2377313 1.2377313 1.2968980 1.2968980 1.5030680 1.5030680 1.6081160 1.6081160 1.7149707 1.7149707 1.7537307 1.7537307 1.8674781 1.8674781 1.9052289 1.9052289 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02928 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875557 -1.9875557 -1.9837755 -1.9837755 -1.9834364 -1.9834364 -1.9814881 -1.9814881 -1.9778448 -1.9778448 -1.9776728 -1.9776728 -1.9772708 -1.9772708 -1.9766519 -1.9766519 -1.9746878 -1.9746878 -1.9730916 -1.9730916 -0.3494323 -0.3494323 -0.1650123 -0.1650123 0.1604796 0.1604796 0.4320438 0.4320438 0.4579431 0.4579431 0.5404714 0.5404714 0.5408608 0.5408608 0.5791568 0.5791568 0.6091812 0.6091812 0.8548168 0.8548168 0.8939955 0.8939955 0.9343855 0.9343855 1.0494195 1.0494195 1.1504706 1.1504706 1.2380444 1.2380444 1.2969213 1.2969213 1.5030318 1.5030318 1.6081607 1.6081607 1.7148869 1.7148869 1.7535296 1.7535296 1.8678228 1.8678228 1.9052137 1.9052137 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03041 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875556 -1.9875556 -1.9837755 -1.9837755 -1.9834364 -1.9834364 -1.9814881 -1.9814881 -1.9778447 -1.9778447 -1.9776728 -1.9776728 -1.9772707 -1.9772707 -1.9766518 -1.9766518 -1.9746877 -1.9746877 -1.9730917 -1.9730917 -0.3494188 -0.3494188 -0.1650538 -0.1650538 0.1605446 0.1605446 0.4320025 0.4320025 0.4579888 0.4579888 0.5404693 0.5404693 0.5408579 0.5408579 0.5791192 0.5791192 0.6091837 0.6091837 0.8545627 0.8545627 0.8942377 0.8942377 0.9344004 0.9344004 1.0493938 1.0493938 1.1502369 1.1502369 1.2383675 1.2383675 1.2969457 1.2969457 1.5029943 1.5029943 1.6082071 1.6082071 1.7147978 1.7147978 1.7533249 1.7533249 1.8681786 1.8681786 1.9051978 1.9051978 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03153 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875556 -1.9875556 -1.9837755 -1.9837755 -1.9834364 -1.9834364 -1.9814881 -1.9814881 -1.9778447 -1.9778447 -1.9776728 -1.9776728 -1.9772707 -1.9772707 -1.9766518 -1.9766518 -1.9746877 -1.9746877 -1.9730917 -1.9730917 -0.3494049 -0.3494049 -0.1650968 -0.1650968 0.1606121 0.1606121 0.4319597 0.4319597 0.4580361 0.4580361 0.5404671 0.5404671 0.5408548 0.5408548 0.5790802 0.5790802 0.6091862 0.6091862 0.8543024 0.8543024 0.8944856 0.8944856 0.9344159 0.9344159 1.0493671 1.0493671 1.1499966 1.1499966 1.2387004 1.2387004 1.2969712 1.2969712 1.5029554 1.5029554 1.6082552 1.6082552 1.7147032 1.7147032 1.7531171 1.7531171 1.8685452 1.8685452 1.9051813 1.9051813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03266 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875556 -1.9875556 -1.9837755 -1.9837755 -1.9834364 -1.9834364 -1.9814881 -1.9814881 -1.9778446 -1.9778446 -1.9776728 -1.9776728 -1.9772707 -1.9772707 -1.9766518 -1.9766518 -1.9746876 -1.9746876 -1.9730918 -1.9730918 -0.3493904 -0.3493904 -0.1651414 -0.1651414 0.1606819 0.1606819 0.4319156 0.4319156 0.4580850 0.4580850 0.5404649 0.5404649 0.5408517 0.5408517 0.5790398 0.5790398 0.6091889 0.6091889 0.8540360 0.8540360 0.8947390 0.8947390 0.9344319 0.9344319 1.0493395 1.0493395 1.1497499 1.1497499 1.2390428 1.2390428 1.2969979 1.2969979 1.5029151 1.5029151 1.6083051 1.6083051 1.7146030 1.7146030 1.7529067 1.7529067 1.8689223 1.8689223 1.9051642 1.9051642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03378 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875555 -1.9875555 -1.9837755 -1.9837755 -1.9834365 -1.9834365 -1.9814880 -1.9814880 -1.9778445 -1.9778445 -1.9776728 -1.9776728 -1.9772707 -1.9772707 -1.9766518 -1.9766518 -1.9746875 -1.9746875 -1.9730919 -1.9730919 -0.3493755 -0.3493755 -0.1651875 -0.1651875 0.1607541 0.1607541 0.4318700 0.4318700 0.4581354 0.4581354 0.5404625 0.5404625 0.5408484 0.5408484 0.5789981 0.5789981 0.6091916 0.6091916 0.8537639 0.8537639 0.8949976 0.8949976 0.9344485 0.9344485 1.0493109 1.0493109 1.1494971 1.1494971 1.2393945 1.2393945 1.2970257 1.2970257 1.5028735 1.5028735 1.6083567 1.6083567 1.7144968 1.7144968 1.7526941 1.7526941 1.8693097 1.8693097 1.9051464 1.9051464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03491 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875555 -1.9875555 -1.9837755 -1.9837755 -1.9834365 -1.9834365 -1.9814880 -1.9814880 -1.9778445 -1.9778445 -1.9776729 -1.9776729 -1.9772707 -1.9772707 -1.9766517 -1.9766517 -1.9746874 -1.9746874 -1.9730919 -1.9730919 -0.3493600 -0.3493600 -0.1652352 -0.1652352 0.1608288 0.1608288 0.4318231 0.4318231 0.4581873 0.4581873 0.5404601 0.5404601 0.5408451 0.5408451 0.5789549 0.5789549 0.6091945 0.6091945 0.8534863 0.8534863 0.8952613 0.8952613 0.9344657 0.9344657 1.0492814 1.0492814 1.1492383 1.1492383 1.2397553 1.2397553 1.2970547 1.2970547 1.5028305 1.5028305 1.6084101 1.6084101 1.7143844 1.7143844 1.7524797 1.7524797 1.8697071 1.8697071 1.9051281 1.9051281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03604 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875555 -1.9875555 -1.9837755 -1.9837755 -1.9834365 -1.9834365 -1.9814880 -1.9814880 -1.9778444 -1.9778444 -1.9776729 -1.9776729 -1.9772707 -1.9772707 -1.9766517 -1.9766517 -1.9746873 -1.9746873 -1.9730920 -1.9730920 -0.3493440 -0.3493440 -0.1652844 -0.1652844 0.1609059 0.1609059 0.4317749 0.4317749 0.4582407 0.4582407 0.5404577 0.5404577 0.5408416 0.5408416 0.5789104 0.5789104 0.6091974 0.6091974 0.8532034 0.8532034 0.8955297 0.8955297 0.9344834 0.9344834 1.0492509 1.0492509 1.1489738 1.1489738 1.2401249 1.2401249 1.2970849 1.2970849 1.5027862 1.5027862 1.6084651 1.6084651 1.7142657 1.7142657 1.7522641 1.7522641 1.8701143 1.8701143 1.9051091 1.9051091 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03716 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875554 -1.9875554 -1.9837755 -1.9837755 -1.9834365 -1.9834365 -1.9814880 -1.9814880 -1.9778444 -1.9778444 -1.9776729 -1.9776729 -1.9772706 -1.9772706 -1.9766517 -1.9766517 -1.9746872 -1.9746872 -1.9730921 -1.9730921 -0.3493275 -0.3493275 -0.1653351 -0.1653351 0.1609854 0.1609854 0.4317253 0.4317253 0.4582956 0.4582956 0.5404551 0.5404551 0.5408379 0.5408379 0.5788645 0.5788645 0.6092004 0.6092004 0.8529153 0.8529153 0.8958028 0.8958028 0.9345017 0.9345017 1.0492194 1.0492194 1.1487036 1.1487036 1.2405032 1.2405032 1.2971164 1.2971164 1.5027405 1.5027405 1.6085220 1.6085220 1.7141403 1.7141403 1.7520477 1.7520477 1.8705311 1.8705311 1.9050895 1.9050895 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03829 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875554 -1.9875554 -1.9837754 -1.9837754 -1.9834366 -1.9834366 -1.9814880 -1.9814880 -1.9778443 -1.9778443 -1.9776729 -1.9776729 -1.9772706 -1.9772706 -1.9766516 -1.9766516 -1.9746871 -1.9746871 -1.9730921 -1.9730921 -0.3493105 -0.3493105 -0.1653873 -0.1653873 0.1610673 0.1610673 0.4316743 0.4316743 0.4583519 0.4583519 0.5404525 0.5404525 0.5408342 0.5408342 0.5788173 0.5788173 0.6092035 0.6092035 0.8526223 0.8526223 0.8960802 0.8960802 0.9345205 0.9345205 1.0491870 1.0491870 1.1484282 1.1484282 1.2408898 1.2408898 1.2971492 1.2971492 1.5026935 1.5026935 1.6085805 1.6085805 1.7140080 1.7140080 1.7518310 1.7518310 1.8709571 1.8709571 1.9050693 1.9050693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 103.825016021729 Maximum CPU time: 98.5900000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03941 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875553 -1.9875553 -1.9837754 -1.9837754 -1.9834366 -1.9834366 -1.9814880 -1.9814880 -1.9778443 -1.9778443 -1.9776730 -1.9776730 -1.9772706 -1.9772706 -1.9766516 -1.9766516 -1.9746871 -1.9746871 -1.9730922 -1.9730922 -0.3492931 -0.3492931 -0.1654411 -0.1654411 0.1611516 0.1611516 0.4316221 0.4316221 0.4584098 0.4584098 0.5404498 0.5404498 0.5408304 0.5408304 0.5787687 0.5787687 0.6092067 0.6092067 0.8523247 0.8523247 0.8963618 0.8963618 0.9345399 0.9345399 1.0491536 1.0491536 1.1481476 1.1481476 1.2412846 1.2412846 1.2971832 1.2971832 1.5026451 1.5026451 1.6086408 1.6086408 1.7138686 1.7138686 1.7516145 1.7516145 1.8713922 1.8713922 1.9050484 1.9050484 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04054 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875553 -1.9875553 -1.9837754 -1.9837754 -1.9834366 -1.9834366 -1.9814879 -1.9814879 -1.9778442 -1.9778442 -1.9776730 -1.9776730 -1.9772706 -1.9772706 -1.9766516 -1.9766516 -1.9746870 -1.9746870 -1.9730923 -1.9730923 -0.3492751 -0.3492751 -0.1654963 -0.1654963 0.1612383 0.1612383 0.4315686 0.4315686 0.4584690 0.4584690 0.5404470 0.5404470 0.5408264 0.5408264 0.5787187 0.5787187 0.6092100 0.6092100 0.8520224 0.8520224 0.8966473 0.8966473 0.9345598 0.9345598 1.0491193 1.0491193 1.1478620 1.1478620 1.2416873 1.2416873 1.2972187 1.2972187 1.5025955 1.5025955 1.6087028 1.6087028 1.7137217 1.7137217 1.7513986 1.7513986 1.8718361 1.8718361 1.9050269 1.9050269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04167 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875552 -1.9875552 -1.9837754 -1.9837754 -1.9834366 -1.9834366 -1.9814879 -1.9814879 -1.9778441 -1.9778441 -1.9776730 -1.9776730 -1.9772705 -1.9772705 -1.9766516 -1.9766516 -1.9746869 -1.9746869 -1.9730924 -1.9730924 -0.3492566 -0.3492566 -0.1655531 -0.1655531 0.1613274 0.1613274 0.4315138 0.4315138 0.4585297 0.4585297 0.5404441 0.5404441 0.5408223 0.5408223 0.5786673 0.5786673 0.6092134 0.6092134 0.8517159 0.8517159 0.8969367 0.8969367 0.9345804 0.9345804 1.0490840 1.0490840 1.1475716 1.1475716 1.2420977 1.2420977 1.2972555 1.2972555 1.5025445 1.5025445 1.6087666 1.6087666 1.7135672 1.7135672 1.7511839 1.7511839 1.8722886 1.8722886 1.9050048 1.9050048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04279 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875552 -1.9875552 -1.9837754 -1.9837754 -1.9834367 -1.9834367 -1.9814879 -1.9814879 -1.9778441 -1.9778441 -1.9776730 -1.9776730 -1.9772705 -1.9772705 -1.9766515 -1.9766515 -1.9746868 -1.9746868 -1.9730925 -1.9730925 -0.3492376 -0.3492376 -0.1656114 -0.1656114 0.1614189 0.1614189 0.4314577 0.4314577 0.4585918 0.4585918 0.5404412 0.5404412 0.5408181 0.5408181 0.5786146 0.5786146 0.6092169 0.6092169 0.8514051 0.8514051 0.8972296 0.8972296 0.9346015 0.9346015 1.0490477 1.0490477 1.1472767 1.1472767 1.2425155 1.2425155 1.2972937 1.2972937 1.5024922 1.5024922 1.6088321 1.6088321 1.7134048 1.7134048 1.7509708 1.7509708 1.8727493 1.8727493 1.9049820 1.9049820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04392 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875552 -1.9875552 -1.9837754 -1.9837754 -1.9834367 -1.9834367 -1.9814879 -1.9814879 -1.9778440 -1.9778440 -1.9776731 -1.9776731 -1.9772705 -1.9772705 -1.9766515 -1.9766515 -1.9746866 -1.9746866 -1.9730925 -1.9730925 -0.3492181 -0.3492181 -0.1656712 -0.1656712 0.1615128 0.1615128 0.4314004 0.4314004 0.4586552 0.4586552 0.5404382 0.5404382 0.5408138 0.5408138 0.5785605 0.5785605 0.6092204 0.6092204 0.8510904 0.8510904 0.8975260 0.8975260 0.9346231 0.9346231 1.0490105 1.0490105 1.1469775 1.1469775 1.2429406 1.2429406 1.2973334 1.2973334 1.5024386 1.5024386 1.6088993 1.6088993 1.7132342 1.7132342 1.7507598 1.7507598 1.8732182 1.8732182 1.9049586 1.9049586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04505 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875551 -1.9875551 -1.9837754 -1.9837754 -1.9834367 -1.9834367 -1.9814878 -1.9814878 -1.9778439 -1.9778439 -1.9776731 -1.9776731 -1.9772705 -1.9772705 -1.9766515 -1.9766515 -1.9746865 -1.9746865 -1.9730926 -1.9730926 -0.3491981 -0.3491981 -0.1657325 -0.1657325 0.1616090 0.1616090 0.4313419 0.4313419 0.4587200 0.4587200 0.5404351 0.5404351 0.5408094 0.5408094 0.5785051 0.5785051 0.6092241 0.6092241 0.8507718 0.8507718 0.8978257 0.8978257 0.9346453 0.9346453 1.0489724 1.0489724 1.1466740 1.1466740 1.2433727 1.2433727 1.2973746 1.2973746 1.5023837 1.5023837 1.6089682 1.6089682 1.7130552 1.7130552 1.7505513 1.7505513 1.8736948 1.8736948 1.9049345 1.9049345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2737.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04617 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875551 -1.9875551 -1.9837753 -1.9837753 -1.9834368 -1.9834368 -1.9814878 -1.9814878 -1.9778438 -1.9778438 -1.9776731 -1.9776731 -1.9772704 -1.9772704 -1.9766514 -1.9766514 -1.9746864 -1.9746864 -1.9730927 -1.9730927 -0.3491776 -0.3491776 -0.1657953 -0.1657953 0.1617076 0.1617076 0.4312822 0.4312822 0.4587862 0.4587862 0.5404319 0.5404319 0.5408048 0.5408048 0.5784484 0.5784484 0.6092278 0.6092278 0.8504495 0.8504495 0.8981284 0.8981284 0.9346681 0.9346681 1.0489333 1.0489333 1.1463665 1.1463665 1.2438116 1.2438116 1.2974173 1.2974173 1.5023275 1.5023275 1.6090388 1.6090388 1.7128676 1.7128676 1.7503459 1.7503459 1.8741790 1.8741790 1.9049098 1.9049098 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4106.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04730 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875550 -1.9875550 -1.9837753 -1.9837753 -1.9834368 -1.9834368 -1.9814878 -1.9814878 -1.9778438 -1.9778438 -1.9776731 -1.9776731 -1.9772704 -1.9772704 -1.9766514 -1.9766514 -1.9746863 -1.9746863 -1.9730928 -1.9730928 -0.3491566 -0.3491566 -0.1658596 -0.1658596 0.1618087 0.1618087 0.4312212 0.4312212 0.4588537 0.4588537 0.5404287 0.5404287 0.5408001 0.5408001 0.5783903 0.5783903 0.6092317 0.6092317 0.8501237 0.8501237 0.8984341 0.8984341 0.9346914 0.9346914 1.0488932 1.0488932 1.1460553 1.1460553 1.2442570 1.2442570 1.2974617 1.2974617 1.5022700 1.5022700 1.6091112 1.6091112 1.7126710 1.7126710 1.7501439 1.7501439 1.8746706 1.8746706 1.9048845 1.9048845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.04842 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875550 -1.9875550 -1.9837753 -1.9837753 -1.9834368 -1.9834368 -1.9814878 -1.9814878 -1.9778437 -1.9778437 -1.9776732 -1.9776732 -1.9772704 -1.9772704 -1.9766513 -1.9766513 -1.9746862 -1.9746862 -1.9730929 -1.9730929 -0.3491351 -0.3491351 -0.1659253 -0.1659253 0.1619120 0.1619120 0.4311591 0.4311591 0.4589225 0.4589225 0.5404254 0.5404254 0.5407953 0.5407953 0.5783309 0.5783309 0.6092356 0.6092356 0.8497944 0.8497944 0.8987426 0.8987426 0.9347153 0.9347153 1.0488522 1.0488522 1.1457404 1.1457404 1.2447087 1.2447087 1.2975076 1.2975076 1.5022113 1.5022113 1.6091853 1.6091853 1.7124654 1.7124654 1.7499459 1.7499459 1.8751693 1.8751693 1.9048585 1.9048585 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04955 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875549 -1.9875549 -1.9837753 -1.9837753 -1.9834368 -1.9834368 -1.9814877 -1.9814877 -1.9778436 -1.9778436 -1.9776732 -1.9776732 -1.9772703 -1.9772703 -1.9766513 -1.9766513 -1.9746861 -1.9746861 -1.9730930 -1.9730930 -0.3491131 -0.3491131 -0.1659926 -0.1659926 0.1620178 0.1620178 0.4310959 0.4310959 0.4589926 0.4589926 0.5404220 0.5404220 0.5407904 0.5407904 0.5782701 0.5782701 0.6092396 0.6092396 0.8494619 0.8494619 0.8990537 0.8990537 0.9347397 0.9347397 1.0488102 1.0488102 1.1454221 1.1454221 1.2451665 1.2451665 1.2975552 1.2975552 1.5021513 1.5021513 1.6092611 1.6092611 1.7122504 1.7122504 1.7497521 1.7497521 1.8756748 1.8756748 1.9048319 1.9048319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05068 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875549 -1.9875549 -1.9837753 -1.9837753 -1.9834369 -1.9834369 -1.9814877 -1.9814877 -1.9778435 -1.9778435 -1.9776732 -1.9776732 -1.9772703 -1.9772703 -1.9766513 -1.9766513 -1.9746859 -1.9746859 -1.9730931 -1.9730931 -0.3490905 -0.3490905 -0.1660613 -0.1660613 0.1621259 0.1621259 0.4310314 0.4310314 0.4590640 0.4590640 0.5404185 0.5404185 0.5407854 0.5407854 0.5782080 0.5782080 0.6092437 0.6092437 0.8491263 0.8491263 0.8993673 0.8993673 0.9347647 0.9347647 1.0487673 1.0487673 1.1451005 1.1451005 1.2456301 1.2456301 1.2976046 1.2976046 1.5020900 1.5020900 1.6093386 1.6093386 1.7120258 1.7120258 1.7495632 1.7495632 1.8761870 1.8761870 1.9048046 1.9048046 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05180 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875548 -1.9875548 -1.9837753 -1.9837753 -1.9834369 -1.9834369 -1.9814877 -1.9814877 -1.9778435 -1.9778435 -1.9776733 -1.9776733 -1.9772703 -1.9772703 -1.9766512 -1.9766512 -1.9746858 -1.9746858 -1.9730932 -1.9730932 -0.3490675 -0.3490675 -0.1661316 -0.1661316 0.1622363 0.1622363 0.4309659 0.4309659 0.4591366 0.4591366 0.5404150 0.5404150 0.5407802 0.5407802 0.5781446 0.5781446 0.6092479 0.6092479 0.8487877 0.8487877 0.8996833 0.8996833 0.9347903 0.9347903 1.0487235 1.0487235 1.1447758 1.1447758 1.2460994 1.2460994 1.2976558 1.2976558 1.5020275 1.5020275 1.6094179 1.6094179 1.7117915 1.7117915 1.7493794 1.7493794 1.8767055 1.8767055 1.9047766 1.9047766 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05293 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875548 -1.9875548 -1.9837752 -1.9837752 -1.9834369 -1.9834369 -1.9814877 -1.9814877 -1.9778434 -1.9778434 -1.9776733 -1.9776733 -1.9772703 -1.9772703 -1.9766512 -1.9766512 -1.9746857 -1.9746857 -1.9730933 -1.9730933 -0.3490440 -0.3490440 -0.1662033 -0.1662033 0.1623491 0.1623491 0.4308992 0.4308992 0.4592105 0.4592105 0.5404113 0.5404113 0.5407749 0.5407749 0.5780799 0.5780799 0.6092522 0.6092522 0.8484461 0.8484461 0.9000016 0.9000016 0.9348164 0.9348164 1.0486787 1.0486787 1.1444482 1.1444482 1.2465741 1.2465741 1.2977088 1.2977088 1.5019637 1.5019637 1.6094988 1.6094988 1.7115472 1.7115472 1.7492012 1.7492012 1.8772303 1.8772303 1.9047480 1.9047480 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05405 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875547 -1.9875547 -1.9837752 -1.9837752 -1.9834370 -1.9834370 -1.9814876 -1.9814876 -1.9778433 -1.9778433 -1.9776733 -1.9776733 -1.9772702 -1.9772702 -1.9766511 -1.9766511 -1.9746856 -1.9746856 -1.9730934 -1.9730934 -0.3490200 -0.3490200 -0.1662764 -0.1662764 0.1624643 0.1624643 0.4308315 0.4308315 0.4592855 0.4592855 0.5404077 0.5404077 0.5407695 0.5407695 0.5780139 0.5780139 0.6092565 0.6092565 0.8481018 0.8481018 0.9003219 0.9003219 0.9348431 0.9348431 1.0486330 1.0486330 1.1441179 1.1441179 1.2470540 1.2470540 1.2977637 1.2977637 1.5018987 1.5018987 1.6095815 1.6095815 1.7112928 1.7112928 1.7490288 1.7490288 1.8777610 1.8777610 1.9047187 1.9047187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05518 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875546 -1.9875546 -1.9837752 -1.9837752 -1.9834370 -1.9834370 -1.9814876 -1.9814876 -1.9778432 -1.9778432 -1.9776734 -1.9776734 -1.9772702 -1.9772702 -1.9766511 -1.9766511 -1.9746854 -1.9746854 -1.9730935 -1.9730935 -0.3489955 -0.3489955 -0.1663511 -0.1663511 0.1625818 0.1625818 0.4307626 0.4307626 0.4593618 0.4593618 0.5404039 0.5404039 0.5407639 0.5407639 0.5779466 0.5779466 0.6092610 0.6092610 0.8477548 0.8477548 0.9006443 0.9006443 0.9348703 0.9348703 1.0485863 1.0485863 1.1437850 1.1437850 1.2475388 1.2475388 1.2978205 1.2978205 1.5018325 1.5018325 1.6096658 1.6096658 1.7110282 1.7110282 1.7488628 1.7488628 1.8782975 1.8782975 1.9046887 1.9046887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2737.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05631 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875546 -1.9875546 -1.9837752 -1.9837752 -1.9834370 -1.9834370 -1.9814876 -1.9814876 -1.9778431 -1.9778431 -1.9776734 -1.9776734 -1.9772701 -1.9772701 -1.9766510 -1.9766510 -1.9746853 -1.9746853 -1.9730936 -1.9730936 -0.3489705 -0.3489705 -0.1664271 -0.1664271 0.1627016 0.1627016 0.4306927 0.4306927 0.4594393 0.4594393 0.5404001 0.5404001 0.5407582 0.5407582 0.5778779 0.5778779 0.6092655 0.6092655 0.8474053 0.8474053 0.9009686 0.9009686 0.9348981 0.9348981 1.0485387 1.0485387 1.1434497 1.1434497 1.2480284 1.2480284 1.2978794 1.2978794 1.5017650 1.5017650 1.6097519 1.6097519 1.7107531 1.7107531 1.7487034 1.7487034 1.8788395 1.8788395 1.9046581 1.9046581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05743 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875545 -1.9875545 -1.9837752 -1.9837752 -1.9834371 -1.9834371 -1.9814876 -1.9814876 -1.9778430 -1.9778430 -1.9776734 -1.9776734 -1.9772701 -1.9772701 -1.9766510 -1.9766510 -1.9746851 -1.9746851 -1.9730937 -1.9730937 -0.3489450 -0.3489450 -0.1665047 -0.1665047 0.1628238 0.1628238 0.4306217 0.4306217 0.4595179 0.4595179 0.5403961 0.5403961 0.5407524 0.5407524 0.5778080 0.5778080 0.6092701 0.6092701 0.8470533 0.8470533 0.9012946 0.9012946 0.9349265 0.9349265 1.0484901 1.0484901 1.1431121 1.1431121 1.2485224 1.2485224 1.2979403 1.2979403 1.5016964 1.5016964 1.6098397 1.6098397 1.7104674 1.7104674 1.7485509 1.7485509 1.8793867 1.8793867 1.9046268 1.9046268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.05856 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875545 -1.9875545 -1.9837751 -1.9837751 -1.9834371 -1.9834371 -1.9814875 -1.9814875 -1.9778429 -1.9778429 -1.9776735 -1.9776735 -1.9772701 -1.9772701 -1.9766509 -1.9766509 -1.9746850 -1.9746850 -1.9730938 -1.9730938 -0.3489190 -0.3489190 -0.1665837 -0.1665837 0.1629483 0.1629483 0.4305497 0.4305497 0.4595977 0.4595977 0.5403922 0.5403922 0.5407465 0.5407465 0.5777368 0.5777368 0.6092749 0.6092749 0.8466989 0.8466989 0.9016223 0.9016223 0.9349554 0.9349554 1.0484406 1.0484406 1.1427724 1.1427724 1.2490208 1.2490208 1.2980034 1.2980034 1.5016265 1.5016265 1.6099292 1.6099292 1.7101711 1.7101711 1.7484056 1.7484056 1.8799391 1.8799391 1.9045948 1.9045948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05968 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875544 -1.9875544 -1.9837751 -1.9837751 -1.9834371 -1.9834371 -1.9814875 -1.9814875 -1.9778428 -1.9778428 -1.9776735 -1.9776735 -1.9772700 -1.9772700 -1.9766509 -1.9766509 -1.9746848 -1.9746848 -1.9730939 -1.9730939 -0.3488925 -0.3488925 -0.1666641 -0.1666641 0.1630751 0.1630751 0.4304767 0.4304767 0.4596786 0.4596786 0.5403881 0.5403881 0.5407404 0.5407404 0.5776643 0.5776643 0.6092797 0.6092797 0.8463422 0.8463422 0.9019516 0.9019516 0.9349849 0.9349849 1.0483902 1.0483902 1.1424307 1.1424307 1.2495232 1.2495232 1.2980688 1.2980688 1.5015555 1.5015555 1.6100203 1.6100203 1.7098640 1.7098640 1.7482678 1.7482678 1.8804964 1.8804964 1.9045622 1.9045622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06081 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875544 -1.9875544 -1.9837751 -1.9837751 -1.9834372 -1.9834372 -1.9814875 -1.9814875 -1.9778427 -1.9778427 -1.9776736 -1.9776736 -1.9772700 -1.9772700 -1.9766508 -1.9766508 -1.9746847 -1.9746847 -1.9730940 -1.9730940 -0.3488655 -0.3488655 -0.1667460 -0.1667460 0.1632042 0.1632042 0.4304027 0.4304027 0.4597607 0.4597607 0.5403840 0.5403840 0.5407342 0.5407342 0.5775905 0.5775905 0.6092845 0.6092845 0.8459834 0.8459834 0.9022824 0.9022824 0.9350149 0.9350149 1.0483389 1.0483389 1.1420873 1.1420873 1.2500294 1.2500294 1.2981364 1.2981364 1.5014832 1.5014832 1.6101132 1.6101132 1.7095461 1.7095461 1.7481377 1.7481377 1.8810583 1.8810583 1.9045288 1.9045288 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06194 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875543 -1.9875543 -1.9837751 -1.9837751 -1.9834372 -1.9834372 -1.9814874 -1.9814874 -1.9778426 -1.9778426 -1.9776736 -1.9776736 -1.9772700 -1.9772700 -1.9766508 -1.9766508 -1.9746845 -1.9746845 -1.9730941 -1.9730941 -0.3488381 -0.3488381 -0.1668293 -0.1668293 0.1633356 0.1633356 0.4303277 0.4303277 0.4598438 0.4598438 0.5403798 0.5403798 0.5407279 0.5407279 0.5775155 0.5775155 0.6092895 0.6092895 0.8456224 0.8456224 0.9026145 0.9026145 0.9350455 0.9350455 1.0482866 1.0482866 1.1417422 1.1417422 1.2505392 1.2505392 1.2982064 1.2982064 1.5014099 1.5014099 1.6102078 1.6102078 1.7092172 1.7092172 1.7480156 1.7480156 1.8816247 1.8816247 1.9044948 1.9044948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06306 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875542 -1.9875542 -1.9837751 -1.9837751 -1.9834372 -1.9834372 -1.9814874 -1.9814874 -1.9778425 -1.9778425 -1.9776736 -1.9776736 -1.9772699 -1.9772699 -1.9766507 -1.9766507 -1.9746844 -1.9746844 -1.9730942 -1.9730942 -0.3488101 -0.3488101 -0.1669140 -0.1669140 0.1634694 0.1634694 0.4302517 0.4302517 0.4599280 0.4599280 0.5403755 0.5403755 0.5407214 0.5407214 0.5774392 0.5774392 0.6092946 0.6092946 0.8452595 0.8452595 0.9029479 0.9029479 0.9350767 0.9350767 1.0482333 1.0482333 1.1413956 1.1413956 1.2510525 1.2510525 1.2982789 1.2982789 1.5013353 1.5013353 1.6103040 1.6103040 1.7088775 1.7088775 1.7479017 1.7479017 1.8821954 1.8821954 1.9044601 1.9044601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06419 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875542 -1.9875542 -1.9837750 -1.9837750 -1.9834373 -1.9834373 -1.9814874 -1.9814874 -1.9778424 -1.9778424 -1.9776737 -1.9776737 -1.9772699 -1.9772699 -1.9766507 -1.9766507 -1.9746842 -1.9746842 -1.9730943 -1.9730943 -0.3487816 -0.3487816 -0.1670002 -0.1670002 0.1636054 0.1636054 0.4301747 0.4301747 0.4600132 0.4600132 0.5403711 0.5403711 0.5407148 0.5407148 0.5773616 0.5773616 0.6092997 0.6092997 0.8448945 0.8448945 0.9032825 0.9032825 0.9351084 0.9351084 1.0481792 1.0481792 1.1410476 1.1410476 1.2515688 1.2515688 1.2983540 1.2983540 1.5012596 1.5012596 1.6104020 1.6104020 1.7085267 1.7085267 1.7477961 1.7477961 1.8827702 1.8827702 1.9044247 1.9044247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06532 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875541 -1.9875541 -1.9837750 -1.9837750 -1.9834373 -1.9834373 -1.9814873 -1.9814873 -1.9778423 -1.9778423 -1.9776737 -1.9776737 -1.9772698 -1.9772698 -1.9766506 -1.9766506 -1.9746841 -1.9746841 -1.9730945 -1.9730945 -0.3487526 -0.3487526 -0.1670878 -0.1670878 0.1637437 0.1637437 0.4300968 0.4300968 0.4600995 0.4600995 0.5403667 0.5403667 0.5407081 0.5407081 0.5772828 0.5772828 0.6093049 0.6093049 0.8445278 0.8445278 0.9036182 0.9036182 0.9351407 0.9351407 1.0481241 1.0481241 1.1406984 1.1406984 1.2520882 1.2520882 1.2984316 1.2984316 1.5011827 1.5011827 1.6105016 1.6105016 1.7081651 1.7081651 1.7476990 1.7476990 1.8833488 1.8833488 1.9043886 1.9043886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06644 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875540 -1.9875540 -1.9837750 -1.9837750 -1.9834373 -1.9834373 -1.9814873 -1.9814873 -1.9778422 -1.9778422 -1.9776738 -1.9776738 -1.9772698 -1.9772698 -1.9766506 -1.9766506 -1.9746839 -1.9746839 -1.9730946 -1.9730946 -0.3487232 -0.3487232 -0.1671768 -0.1671768 0.1638843 0.1638843 0.4300180 0.4300180 0.4601869 0.4601869 0.5403622 0.5403622 0.5407012 0.5407012 0.5772027 0.5772027 0.6093103 0.6093103 0.8441592 0.8441592 0.9039549 0.9039549 0.9351735 0.9351735 1.0480681 1.0480681 1.1403481 1.1403481 1.2526102 1.2526102 1.2985120 1.2985120 1.5011047 1.5011047 1.6106029 1.6106029 1.7077924 1.7077924 1.7476106 1.7476106 1.8839311 1.8839311 1.9043517 1.9043517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06757 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875555 -1.9875555 -1.9837859 -1.9837859 -1.9834475 -1.9834475 -1.9814885 -1.9814885 -1.9778531 -1.9778531 -1.9776884 -1.9776884 -1.9772738 -1.9772738 -1.9766743 -1.9766743 -1.9746854 -1.9746854 -1.9731057 -1.9731057 -0.3486932 -0.3486932 -0.1672672 -0.1672672 0.1640272 0.1640272 0.4299380 0.4299380 0.4602746 0.4602746 0.5403556 0.5403556 0.5406931 0.5406931 0.5771184 0.5771184 0.6093105 0.6093105 0.8437867 0.8437867 0.9042925 0.9042925 0.9352063 0.9352063 1.0480110 1.0480110 1.1399968 1.1399968 1.2531345 1.2531345 1.2985952 1.2985952 1.5010250 1.5010250 1.6107033 1.6107033 1.7074082 1.7074082 1.7475282 1.7475282 1.8845129 1.8845129 1.9043134 1.9043134 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.06869 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875554 -1.9875554 -1.9837859 -1.9837859 -1.9834475 -1.9834475 -1.9814884 -1.9814884 -1.9778530 -1.9778530 -1.9776885 -1.9776885 -1.9772738 -1.9772738 -1.9766743 -1.9766743 -1.9746853 -1.9746853 -1.9731059 -1.9731059 -0.3486628 -0.3486628 -0.1673590 -0.1673590 0.1641724 0.1641724 0.4298573 0.4298573 0.4603639 0.4603639 0.5403510 0.5403510 0.5406860 0.5406860 0.5770358 0.5770358 0.6093159 0.6093159 0.8434147 0.8434147 0.9046311 0.9046311 0.9352402 0.9352402 1.0479532 1.0479532 1.1396447 1.1396447 1.2536612 1.2536612 1.2986813 1.2986813 1.5009448 1.5009448 1.6108080 1.6108080 1.7070138 1.7070138 1.7474574 1.7474574 1.8851021 1.8851021 1.9042751 1.9042751 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06982 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875554 -1.9875554 -1.9837859 -1.9837859 -1.9834476 -1.9834476 -1.9814884 -1.9814884 -1.9778530 -1.9778530 -1.9776886 -1.9776886 -1.9772737 -1.9772737 -1.9766742 -1.9766742 -1.9746851 -1.9746851 -1.9731061 -1.9731061 -0.3486318 -0.3486318 -0.1674522 -0.1674522 0.1643198 0.1643198 0.4297758 0.4297758 0.4604542 0.4604542 0.5403463 0.5403463 0.5406787 0.5406787 0.5769520 0.5769520 0.6093215 0.6093215 0.8430411 0.8430411 0.9049704 0.9049704 0.9352747 0.9352747 1.0478944 1.0478944 1.1392919 1.1392919 1.2541900 1.2541900 1.2987705 1.2987705 1.5008635 1.5008635 1.6109144 1.6109144 1.7066086 1.7066086 1.7473956 1.7473956 1.8856944 1.8856944 1.9042362 1.9042362 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07095 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875553 -1.9875553 -1.9837859 -1.9837859 -1.9834476 -1.9834476 -1.9814884 -1.9814884 -1.9778529 -1.9778529 -1.9776887 -1.9776887 -1.9772737 -1.9772737 -1.9766742 -1.9766742 -1.9746850 -1.9746850 -1.9731062 -1.9731062 -0.3486004 -0.3486004 -0.1675468 -0.1675468 0.1644695 0.1644695 0.4296934 0.4296934 0.4605454 0.4605454 0.5403415 0.5403415 0.5406712 0.5406712 0.5768671 0.5768671 0.6093271 0.6093271 0.8426660 0.8426660 0.9053105 0.9053105 0.9353098 0.9353098 1.0478347 1.0478347 1.1389385 1.1389385 1.2547206 1.2547206 1.2988628 1.2988628 1.5007811 1.5007811 1.6110224 1.6110224 1.7061927 1.7061927 1.7473427 1.7473427 1.8862897 1.8862897 1.9041965 1.9041965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07207 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875553 -1.9875553 -1.9837859 -1.9837859 -1.9834476 -1.9834476 -1.9814883 -1.9814883 -1.9778528 -1.9778528 -1.9776888 -1.9776888 -1.9772737 -1.9772737 -1.9766741 -1.9766741 -1.9746848 -1.9746848 -1.9731064 -1.9731064 -0.3485685 -0.3485685 -0.1676428 -0.1676428 0.1646215 0.1646215 0.4296101 0.4296101 0.4606376 0.4606376 0.5403367 0.5403367 0.5406637 0.5406637 0.5767809 0.5767809 0.6093328 0.6093328 0.8422894 0.8422894 0.9056512 0.9056512 0.9353454 0.9353454 1.0477741 1.0477741 1.1385847 1.1385847 1.2552527 1.2552527 1.2989584 1.2989584 1.5006976 1.5006976 1.6111321 1.6111321 1.7057663 1.7057663 1.7472989 1.7472989 1.8868877 1.8868877 1.9041561 1.9041561 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07320 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875552 -1.9875552 -1.9837859 -1.9837859 -1.9834477 -1.9834477 -1.9814883 -1.9814883 -1.9778527 -1.9778527 -1.9776889 -1.9776889 -1.9772736 -1.9772736 -1.9766741 -1.9766741 -1.9746846 -1.9746846 -1.9731066 -1.9731066 -0.3485361 -0.3485361 -0.1677402 -0.1677402 0.1647756 0.1647756 0.4295260 0.4295260 0.4607308 0.4607308 0.5403317 0.5403317 0.5406560 0.5406560 0.5766935 0.5766935 0.6093386 0.6093386 0.8419113 0.8419113 0.9059925 0.9059925 0.9353816 0.9353816 1.0477125 1.0477125 1.1382305 1.1382305 1.2557861 1.2557861 1.2990573 1.2990573 1.5006131 1.5006131 1.6112435 1.6112435 1.7053293 1.7053293 1.7472640 1.7472640 1.8874884 1.8874884 1.9041150 1.9041150 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07432 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875551 -1.9875551 -1.9837859 -1.9837859 -1.9834477 -1.9834477 -1.9814882 -1.9814882 -1.9778526 -1.9778526 -1.9776890 -1.9776890 -1.9772736 -1.9772736 -1.9766740 -1.9766740 -1.9746845 -1.9746845 -1.9731067 -1.9731067 -0.3485032 -0.3485032 -0.1678389 -0.1678389 0.1649321 0.1649321 0.4294411 0.4294411 0.4608248 0.4608248 0.5403268 0.5403268 0.5406481 0.5406481 0.5766049 0.5766049 0.6093445 0.6093445 0.8415319 0.8415319 0.9063343 0.9063343 0.9354183 0.9354183 1.0476500 1.0476500 1.1378761 1.1378761 1.2563207 1.2563207 1.2991597 1.2991597 1.5005275 1.5005275 1.6113566 1.6113566 1.7048821 1.7048821 1.7472383 1.7472383 1.8880914 1.8880914 1.9040732 1.9040732 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07545 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875551 -1.9875551 -1.9837860 -1.9837860 -1.9834478 -1.9834478 -1.9814882 -1.9814882 -1.9778525 -1.9778525 -1.9776891 -1.9776891 -1.9772735 -1.9772735 -1.9766740 -1.9766740 -1.9746843 -1.9746843 -1.9731069 -1.9731069 -0.3484698 -0.3484698 -0.1679390 -0.1679390 0.1650908 0.1650908 0.4293553 0.4293553 0.4609197 0.4609197 0.5403217 0.5403217 0.5406401 0.5406401 0.5765151 0.5765151 0.6093505 0.6093505 0.8411511 0.8411511 0.9066766 0.9066766 0.9354556 0.9354556 1.0475867 1.0475867 1.1375216 1.1375216 1.2568560 1.2568560 1.2992657 1.2992657 1.5004408 1.5004408 1.6114713 1.6114713 1.7044247 1.7044247 1.7472215 1.7472215 1.8886967 1.8886967 1.9040306 1.9040306 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07658 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875550 -1.9875550 -1.9837860 -1.9837860 -1.9834478 -1.9834478 -1.9814881 -1.9814881 -1.9778524 -1.9778524 -1.9776892 -1.9776892 -1.9772735 -1.9772735 -1.9766739 -1.9766739 -1.9746841 -1.9746841 -1.9731071 -1.9731071 -0.3484359 -0.3484359 -0.1680405 -0.1680405 0.1652517 0.1652517 0.4292687 0.4292687 0.4610155 0.4610155 0.5403166 0.5403166 0.5406319 0.5406319 0.5764241 0.5764241 0.6093565 0.6093565 0.8407690 0.8407690 0.9070192 0.9070192 0.9354934 0.9354934 1.0475224 1.0475224 1.1371671 1.1371671 1.2573920 1.2573920 1.2993755 1.2993755 1.5003531 1.5003531 1.6115877 1.6115877 1.7039572 1.7039572 1.7472137 1.7472137 1.8893041 1.8893041 1.9039873 1.9039873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07770 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875550 -1.9875550 -1.9837860 -1.9837860 -1.9834479 -1.9834479 -1.9814881 -1.9814881 -1.9778523 -1.9778523 -1.9776893 -1.9776893 -1.9772734 -1.9772734 -1.9766738 -1.9766738 -1.9746839 -1.9746839 -1.9731073 -1.9731073 -0.3484015 -0.3484015 -0.1681433 -0.1681433 0.1654148 0.1654148 0.4291814 0.4291814 0.4611122 0.4611122 0.5403114 0.5403114 0.5406236 0.5406236 0.5763319 0.5763319 0.6093626 0.6093626 0.8403857 0.8403857 0.9073622 0.9073622 0.9355318 0.9355318 1.0474572 1.0474572 1.1368127 1.1368127 1.2579283 1.2579283 1.2994891 1.2994891 1.5002644 1.5002644 1.6117057 1.6117057 1.7034799 1.7034799 1.7472149 1.7472149 1.8899134 1.8899134 1.9039432 1.9039432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07883 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875549 -1.9875549 -1.9837860 -1.9837860 -1.9834479 -1.9834479 -1.9814880 -1.9814880 -1.9778522 -1.9778522 -1.9776894 -1.9776894 -1.9772734 -1.9772734 -1.9766738 -1.9766738 -1.9746838 -1.9746838 -1.9731074 -1.9731074 -0.3483667 -0.3483667 -0.1682475 -0.1682475 0.1655802 0.1655802 0.4290932 0.4290932 0.4612097 0.4612097 0.5403061 0.5403061 0.5406152 0.5406152 0.5762386 0.5762386 0.6093689 0.6093689 0.8400013 0.8400013 0.9077055 0.9077055 0.9355708 0.9355708 1.0473911 1.0473911 1.1364585 1.1364585 1.2584648 1.2584648 1.2996068 1.2996068 1.5001747 1.5001747 1.6118254 1.6118254 1.7029929 1.7029929 1.7472249 1.7472249 1.8905245 1.8905245 1.9038984 1.9038984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07995 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875549 -1.9875549 -1.9837860 -1.9837860 -1.9834480 -1.9834480 -1.9814880 -1.9814880 -1.9778521 -1.9778521 -1.9776895 -1.9776895 -1.9772733 -1.9772733 -1.9766737 -1.9766737 -1.9746836 -1.9746836 -1.9731076 -1.9731076 -0.3483313 -0.3483313 -0.1683530 -0.1683530 0.1657477 0.1657477 0.4290043 0.4290043 0.4613080 0.4613080 0.5403008 0.5403008 0.5406066 0.5406066 0.5761441 0.5761441 0.6093752 0.6093752 0.8396157 0.8396157 0.9080490 0.9080490 0.9356103 0.9356103 1.0473241 1.0473241 1.1361047 1.1361047 1.2590011 1.2590011 1.2997287 1.2997287 1.5000840 1.5000840 1.6119467 1.6119467 1.7024964 1.7024964 1.7472437 1.7472437 1.8911371 1.8911371 1.9038529 1.9038529 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08108 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875548 -1.9875548 -1.9837860 -1.9837860 -1.9834480 -1.9834480 -1.9814879 -1.9814879 -1.9778519 -1.9778519 -1.9776896 -1.9776896 -1.9772733 -1.9772733 -1.9766736 -1.9766736 -1.9746834 -1.9746834 -1.9731078 -1.9731078 -0.3482955 -0.3482955 -0.1684598 -0.1684598 0.1659175 0.1659175 0.4289146 0.4289146 0.4614072 0.4614072 0.5402954 0.5402954 0.5405979 0.5405979 0.5760485 0.5760485 0.6093815 0.6093815 0.8392289 0.8392289 0.9083927 0.9083927 0.9356504 0.9356504 1.0472561 1.0472561 1.1357512 1.1357512 1.2595370 1.2595370 1.2998548 1.2998548 1.4999924 1.4999924 1.6120697 1.6120697 1.7019906 1.7019906 1.7472713 1.7472713 1.8917512 1.8917512 1.9038066 1.9038066 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08221 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875547 -1.9875547 -1.9837860 -1.9837860 -1.9834480 -1.9834480 -1.9814879 -1.9814879 -1.9778518 -1.9778518 -1.9776897 -1.9776897 -1.9772733 -1.9772733 -1.9766736 -1.9766736 -1.9746832 -1.9746832 -1.9731080 -1.9731080 -0.3482592 -0.3482592 -0.1685680 -0.1685680 0.1660894 0.1660894 0.4288242 0.4288242 0.4615072 0.4615072 0.5402899 0.5402899 0.5405890 0.5405890 0.5759517 0.5759517 0.6093880 0.6093880 0.8388411 0.8388411 0.9087364 0.9087364 0.9356910 0.9356910 1.0471873 1.0471873 1.1353983 1.1353983 1.2600723 1.2600723 1.2999855 1.2999855 1.4998997 1.4998997 1.6121944 1.6121944 1.7014757 1.7014757 1.7473074 1.7473074 1.8923665 1.8923665 1.9037595 1.9037595 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08333 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875547 -1.9875547 -1.9837860 -1.9837860 -1.9834481 -1.9834481 -1.9814878 -1.9814878 -1.9778517 -1.9778517 -1.9776898 -1.9776898 -1.9772732 -1.9772732 -1.9766735 -1.9766735 -1.9746830 -1.9746830 -1.9731082 -1.9731082 -0.3482224 -0.3482224 -0.1686775 -0.1686775 0.1662636 0.1662636 0.4287330 0.4287330 0.4616079 0.4616079 0.5402844 0.5402844 0.5405799 0.5405799 0.5758538 0.5758538 0.6093945 0.6093945 0.8384523 0.8384523 0.9090802 0.9090802 0.9357322 0.9357322 1.0471176 1.0471176 1.1350460 1.1350460 1.2606066 1.2606066 1.3001208 1.3001208 1.4998061 1.4998061 1.6123207 1.6123207 1.7009519 1.7009519 1.7473522 1.7473522 1.8929830 1.8929830 1.9037117 1.9037117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08446 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875546 -1.9875546 -1.9837860 -1.9837860 -1.9834481 -1.9834481 -1.9814878 -1.9814878 -1.9778516 -1.9778516 -1.9776899 -1.9776899 -1.9772732 -1.9772732 -1.9766734 -1.9766734 -1.9746828 -1.9746828 -1.9731084 -1.9731084 -0.3481851 -0.3481851 -0.1687884 -0.1687884 0.1664399 0.1664399 0.4286411 0.4286411 0.4617094 0.4617094 0.5402787 0.5402787 0.5405707 0.5405707 0.5757547 0.5757547 0.6094011 0.6094011 0.8380625 0.8380625 0.9094241 0.9094241 0.9357739 0.9357739 1.0470470 1.0470470 1.1346944 1.1346944 1.2611398 1.2611398 1.3002609 1.3002609 1.4997116 1.4997116 1.6124486 1.6124486 1.7004194 1.7004194 1.7474053 1.7474053 1.8936004 1.8936004 1.9036631 1.9036631 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08559 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875545 -1.9875545 -1.9837861 -1.9837861 -1.9834482 -1.9834482 -1.9814877 -1.9814877 -1.9778515 -1.9778515 -1.9776900 -1.9776900 -1.9772731 -1.9772731 -1.9766733 -1.9766733 -1.9746826 -1.9746826 -1.9731086 -1.9731086 -0.3481473 -0.3481473 -0.1689005 -0.1689005 0.1666184 0.1666184 0.4285485 0.4285485 0.4618117 0.4618117 0.5402731 0.5402731 0.5405613 0.5405613 0.5756546 0.5756546 0.6094078 0.6094078 0.8376717 0.8376717 0.9097679 0.9097679 0.9358162 0.9358162 1.0469754 1.0469754 1.1343436 1.1343436 1.2616716 1.2616716 1.3004059 1.3004059 1.4996161 1.4996161 1.6125782 1.6125782 1.6998785 1.6998785 1.7474668 1.7474668 1.8942187 1.8942187 1.9036137 1.9036137 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08671 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875545 -1.9875545 -1.9837861 -1.9837861 -1.9834482 -1.9834482 -1.9814877 -1.9814877 -1.9778514 -1.9778514 -1.9776901 -1.9776901 -1.9772731 -1.9772731 -1.9766733 -1.9766733 -1.9746825 -1.9746825 -1.9731087 -1.9731087 -0.3481091 -0.3481091 -0.1690140 -0.1690140 0.1667990 0.1667990 0.4284552 0.4284552 0.4619147 0.4619147 0.5402673 0.5402673 0.5405518 0.5405518 0.5755533 0.5755533 0.6094146 0.6094146 0.8372801 0.8372801 0.9101115 0.9101115 0.9358590 0.9358590 1.0469030 1.0469030 1.1339936 1.1339936 1.2622016 1.2622016 1.3005562 1.3005562 1.4995197 1.4995197 1.6127094 1.6127094 1.6993293 1.6993293 1.7475365 1.7475365 1.8948375 1.8948375 1.9035636 1.9035636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08784 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875544 -1.9875544 -1.9837861 -1.9837861 -1.9834483 -1.9834483 -1.9814876 -1.9814876 -1.9778512 -1.9778512 -1.9776902 -1.9776902 -1.9772730 -1.9772730 -1.9766732 -1.9766732 -1.9746823 -1.9746823 -1.9731089 -1.9731089 -0.3480703 -0.3480703 -0.1691287 -0.1691287 0.1669819 0.1669819 0.4283612 0.4283612 0.4620185 0.4620185 0.5402615 0.5402615 0.5405421 0.5405421 0.5754509 0.5754509 0.6094214 0.6094214 0.8368875 0.8368875 0.9104551 0.9104551 0.9359024 0.9359024 1.0468297 1.0468297 1.1336447 1.1336447 1.2627297 1.2627297 1.3007117 1.3007117 1.4994224 1.4994224 1.6128423 1.6128423 1.6987720 1.6987720 1.7476143 1.7476143 1.8954569 1.8954569 1.9035126 1.9035126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08896 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875543 -1.9875543 -1.9837861 -1.9837861 -1.9834483 -1.9834483 -1.9814876 -1.9814876 -1.9778511 -1.9778511 -1.9776903 -1.9776903 -1.9772729 -1.9772729 -1.9766731 -1.9766731 -1.9746821 -1.9746821 -1.9731091 -1.9731091 -0.3480311 -0.3480311 -0.1692447 -0.1692447 0.1671668 0.1671668 0.4282665 0.4282665 0.4621229 0.4621229 0.5402557 0.5402557 0.5405322 0.5405322 0.5753474 0.5753474 0.6094284 0.6094284 0.8364940 0.8364940 0.9107985 0.9107985 0.9359464 0.9359464 1.0467555 1.0467555 1.1332969 1.1332969 1.2632555 1.2632555 1.3008728 1.3008728 1.4993242 1.4993242 1.6129767 1.6129767 1.6982070 1.6982070 1.7477000 1.7477000 1.8960767 1.8960767 1.9034609 1.9034609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09009 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875543 -1.9875543 -1.9837861 -1.9837861 -1.9834484 -1.9834484 -1.9814875 -1.9814875 -1.9778510 -1.9778510 -1.9776904 -1.9776904 -1.9772729 -1.9772729 -1.9766730 -1.9766730 -1.9746818 -1.9746818 -1.9731093 -1.9731093 -0.3479914 -0.3479914 -0.1693621 -0.1693621 0.1673540 0.1673540 0.4281711 0.4281711 0.4622281 0.4622281 0.5402497 0.5402497 0.5405222 0.5405222 0.5752429 0.5752429 0.6094354 0.6094354 0.8360998 0.8360998 0.9111416 0.9111416 0.9359909 0.9359909 1.0466804 1.0466804 1.1329502 1.1329502 1.2637789 1.2637789 1.3010395 1.3010395 1.4992251 1.4992251 1.6131128 1.6131128 1.6976343 1.6976343 1.7477935 1.7477935 1.8966967 1.8966967 1.9034084 1.9034084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09122 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875542 -1.9875542 -1.9837861 -1.9837861 -1.9834484 -1.9834484 -1.9814875 -1.9814875 -1.9778509 -1.9778509 -1.9776905 -1.9776905 -1.9772728 -1.9772728 -1.9766730 -1.9766730 -1.9746816 -1.9746816 -1.9731095 -1.9731095 -0.3479512 -0.3479512 -0.1694806 -0.1694806 0.1675432 0.1675432 0.4280751 0.4280751 0.4623339 0.4623339 0.5402437 0.5402437 0.5405120 0.5405120 0.5751372 0.5751372 0.6094424 0.6094424 0.8357047 0.8357047 0.9114845 0.9114845 0.9360359 0.9360359 1.0466044 1.0466044 1.1326047 1.1326047 1.2642994 1.2642994 1.3012122 1.3012122 1.4991252 1.4991252 1.6132506 1.6132506 1.6970542 1.6970542 1.7478948 1.7478948 1.8973167 1.8973167 1.9033551 1.9033551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09234 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875541 -1.9875541 -1.9837861 -1.9837861 -1.9834485 -1.9834485 -1.9814874 -1.9814874 -1.9778507 -1.9778507 -1.9776906 -1.9776906 -1.9772728 -1.9772728 -1.9766729 -1.9766729 -1.9746814 -1.9746814 -1.9731097 -1.9731097 -0.3479106 -0.3479106 -0.1696005 -0.1696005 0.1677346 0.1677346 0.4279784 0.4279784 0.4624404 0.4624404 0.5402377 0.5402377 0.5405017 0.5405017 0.5750305 0.5750305 0.6094496 0.6094496 0.8353089 0.8353089 0.9118270 0.9118270 0.9360815 0.9360815 1.0465275 1.0465275 1.1322605 1.1322605 1.2648169 1.2648169 1.3013909 1.3013909 1.4990244 1.4990244 1.6133899 1.6133899 1.6964670 1.6964670 1.7480036 1.7480036 1.8979367 1.8979367 1.9033010 1.9033010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09347 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875541 -1.9875541 -1.9837861 -1.9837861 -1.9834485 -1.9834485 -1.9814874 -1.9814874 -1.9778506 -1.9778506 -1.9776907 -1.9776907 -1.9772727 -1.9772727 -1.9766728 -1.9766728 -1.9746812 -1.9746812 -1.9731099 -1.9731099 -0.3478695 -0.3478695 -0.1697217 -0.1697217 0.1679281 0.1679281 0.4278811 0.4278811 0.4625476 0.4625476 0.5402315 0.5402315 0.5404912 0.5404912 0.5749228 0.5749228 0.6094568 0.6094568 0.8349123 0.8349123 0.9121692 0.9121692 0.9361277 0.9361277 1.0464498 1.0464498 1.1319178 1.1319178 1.2653310 1.2653310 1.3015760 1.3015760 1.4989228 1.4989228 1.6135309 1.6135309 1.6958729 1.6958729 1.7481199 1.7481199 1.8985564 1.8985564 1.9032460 1.9032460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09459 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875540 -1.9875540 -1.9837861 -1.9837861 -1.9834485 -1.9834485 -1.9814873 -1.9814873 -1.9778505 -1.9778505 -1.9776908 -1.9776908 -1.9772727 -1.9772727 -1.9766727 -1.9766727 -1.9746810 -1.9746810 -1.9731101 -1.9731101 -0.3478278 -0.3478278 -0.1698440 -0.1698440 0.1681237 0.1681237 0.4277831 0.4277831 0.4626554 0.4626554 0.5402253 0.5402253 0.5404805 0.5404805 0.5748140 0.5748140 0.6094641 0.6094641 0.8345151 0.8345151 0.9125110 0.9125110 0.9361744 0.9361744 1.0463711 1.0463711 1.1315765 1.1315765 1.2658414 1.2658414 1.3017675 1.3017675 1.4988204 1.4988204 1.6136735 1.6136735 1.6952720 1.6952720 1.7482435 1.7482435 1.8991758 1.8991758 1.9031903 1.9031903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09572 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875539 -1.9875539 -1.9837861 -1.9837861 -1.9834486 -1.9834486 -1.9814873 -1.9814873 -1.9778504 -1.9778504 -1.9776909 -1.9776909 -1.9772726 -1.9772726 -1.9766726 -1.9766726 -1.9746808 -1.9746808 -1.9731103 -1.9731103 -0.3477858 -0.3477858 -0.1699677 -0.1699677 0.1683214 0.1683214 0.4276845 0.4276845 0.4627639 0.4627639 0.5402191 0.5402191 0.5404696 0.5404696 0.5747041 0.5747041 0.6094715 0.6094715 0.8341171 0.8341171 0.9128524 0.9128524 0.9362217 0.9362217 1.0462916 1.0462916 1.1312368 1.1312368 1.2663480 1.2663480 1.3019657 1.3019657 1.4987172 1.4987172 1.6138176 1.6138176 1.6946646 1.6946646 1.7483743 1.7483743 1.8997947 1.8997947 1.9031338 1.9031338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09685 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875539 -1.9875539 -1.9837862 -1.9837862 -1.9834486 -1.9834486 -1.9814872 -1.9814872 -1.9778502 -1.9778502 -1.9776910 -1.9776910 -1.9772726 -1.9772726 -1.9766726 -1.9766726 -1.9746806 -1.9746806 -1.9731105 -1.9731105 -0.3477432 -0.3477432 -0.1700926 -0.1700926 0.1685213 0.1685213 0.4275853 0.4275853 0.4628730 0.4628730 0.5402127 0.5402127 0.5404586 0.5404586 0.5745932 0.5745932 0.6094790 0.6094790 0.8337184 0.8337184 0.9131932 0.9131932 0.9362695 0.9362695 1.0462112 1.0462112 1.1308988 1.1308988 1.2668504 1.2668504 1.3021708 1.3021708 1.4986132 1.4986132 1.6139634 1.6139634 1.6940509 1.6940509 1.7485121 1.7485121 1.9004129 1.9004129 1.9030764 1.9030764 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09797 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875538 -1.9875538 -1.9837862 -1.9837862 -1.9834487 -1.9834487 -1.9814872 -1.9814872 -1.9778501 -1.9778501 -1.9776911 -1.9776911 -1.9772725 -1.9772725 -1.9766725 -1.9766725 -1.9746803 -1.9746803 -1.9731107 -1.9731107 -0.3477002 -0.3477002 -0.1702187 -0.1702187 0.1687232 0.1687232 0.4274855 0.4274855 0.4629827 0.4629827 0.5402064 0.5402064 0.5404474 0.5404474 0.5744813 0.5744813 0.6094865 0.6094865 0.8333192 0.8333192 0.9135336 0.9135336 0.9363179 0.9363179 1.0461300 1.0461300 1.1305624 1.1305624 1.2673482 1.2673482 1.3023831 1.3023831 1.4985084 1.4985084 1.6141108 1.6141108 1.6934310 1.6934310 1.7486568 1.7486568 1.9010304 1.9010304 1.9030182 1.9030182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09910 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875537 -1.9875537 -1.9837862 -1.9837862 -1.9834487 -1.9834487 -1.9814871 -1.9814871 -1.9778500 -1.9778500 -1.9776913 -1.9776913 -1.9772724 -1.9772724 -1.9766724 -1.9766724 -1.9746801 -1.9746801 -1.9731109 -1.9731109 -0.3476566 -0.3476566 -0.1703460 -0.1703460 0.1689272 0.1689272 0.4273851 0.4273851 0.4630929 0.4630929 0.5401999 0.5401999 0.5404360 0.5404360 0.5743684 0.5743684 0.6094941 0.6094941 0.8329193 0.8329193 0.9138733 0.9138733 0.9363668 0.9363668 1.0460478 1.0460478 1.1302278 1.1302278 1.2678413 1.2678413 1.3026026 1.3026026 1.4984029 1.4984029 1.6142598 1.6142598 1.6928053 1.6928053 1.7488083 1.7488083 1.9016469 1.9016469 1.9029592 1.9029592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10023 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875536 -1.9875536 -1.9837862 -1.9837862 -1.9834488 -1.9834488 -1.9814870 -1.9814870 -1.9778498 -1.9778498 -1.9776914 -1.9776914 -1.9772724 -1.9772724 -1.9766723 -1.9766723 -1.9746799 -1.9746799 -1.9731111 -1.9731111 -0.3476127 -0.3476127 -0.1704746 -0.1704746 0.1691332 0.1691332 0.4272841 0.4272841 0.4632038 0.4632038 0.5401934 0.5401934 0.5404244 0.5404244 0.5742545 0.5742545 0.6095018 0.6095018 0.8325188 0.8325188 0.9142125 0.9142125 0.9364163 0.9364163 1.0459648 1.0459648 1.1298950 1.1298950 1.2683294 1.2683294 1.3028296 1.3028296 1.4982966 1.4982966 1.6144104 1.6144104 1.6921739 1.6921739 1.7489665 1.7489665 1.9022624 1.9022624 1.9028993 1.9028993 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10135 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875536 -1.9875536 -1.9837862 -1.9837862 -1.9834488 -1.9834488 -1.9814870 -1.9814870 -1.9778497 -1.9778497 -1.9776915 -1.9776915 -1.9772723 -1.9772723 -1.9766722 -1.9766722 -1.9746797 -1.9746797 -1.9731113 -1.9731113 -0.3475682 -0.3475682 -0.1706044 -0.1706044 0.1693414 0.1693414 0.4271825 0.4271825 0.4633152 0.4633152 0.5401868 0.5401868 0.5404127 0.5404127 0.5741396 0.5741396 0.6095096 0.6095096 0.8321177 0.8321177 0.9145511 0.9145511 0.9364663 0.9364663 1.0458809 1.0458809 1.1295642 1.1295642 1.2688122 1.2688122 1.3030644 1.3030644 1.4981896 1.4981896 1.6145626 1.6145626 1.6915370 1.6915370 1.7491312 1.7491312 1.9028386 1.9028386 1.9028767 1.9028767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10248 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875495 -1.9875495 -1.9837829 -1.9837829 -1.9834482 -1.9834482 -1.9814547 -1.9814547 -1.9778302 -1.9778302 -1.9776886 -1.9776886 -1.9772720 -1.9772720 -1.9766659 -1.9766659 -1.9746641 -1.9746641 -1.9731088 -1.9731088 -0.3475231 -0.3475231 -0.1707354 -0.1707354 0.1695517 0.1695517 0.4270813 0.4270813 0.4634278 0.4634278 0.5401888 0.5401888 0.5404013 0.5404013 0.5740263 0.5740263 0.6095242 0.6095242 0.8317163 0.8317163 0.9148909 0.9148909 0.9365178 0.9365178 1.0457963 1.0457963 1.1292354 1.1292354 1.2692903 1.2692903 1.3033077 1.3033077 1.4980820 1.4980820 1.6147178 1.6147178 1.6908961 1.6908961 1.7493034 1.7493034 1.9027778 1.9027778 1.9034909 1.9034909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10360 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875494 -1.9875494 -1.9837829 -1.9837829 -1.9834482 -1.9834482 -1.9814547 -1.9814547 -1.9778301 -1.9778301 -1.9776887 -1.9776887 -1.9772720 -1.9772720 -1.9766658 -1.9766658 -1.9746639 -1.9746639 -1.9731090 -1.9731090 -0.3474777 -0.3474777 -0.1708676 -0.1708676 0.1697640 0.1697640 0.4269785 0.4269785 0.4635404 0.4635404 0.5401820 0.5401820 0.5403892 0.5403892 0.5739094 0.5739094 0.6095321 0.6095321 0.8313141 0.8313141 0.9152281 0.9152281 0.9365690 0.9365690 1.0457107 1.0457107 1.1289086 1.1289086 1.2697616 1.2697616 1.3035585 1.3035585 1.4979736 1.4979736 1.6148732 1.6148732 1.6902488 1.6902488 1.7494809 1.7494809 1.9027154 1.9027154 1.9041024 1.9041024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10473 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875493 -1.9875493 -1.9837829 -1.9837829 -1.9834482 -1.9834482 -1.9814547 -1.9814547 -1.9778299 -1.9778299 -1.9776888 -1.9776888 -1.9772719 -1.9772719 -1.9766656 -1.9766656 -1.9746637 -1.9746637 -1.9731092 -1.9731092 -0.3474318 -0.3474318 -0.1710010 -0.1710010 0.1699783 0.1699783 0.4268752 0.4268752 0.4636534 0.4636534 0.5401753 0.5401753 0.5403769 0.5403769 0.5737916 0.5737916 0.6095401 0.6095401 0.8309114 0.8309114 0.9155645 0.9155645 0.9366206 0.9366206 1.0456243 1.0456243 1.1285840 1.1285840 1.2702268 1.2702268 1.3038175 1.3038175 1.4978645 1.4978645 1.6150301 1.6150301 1.6895965 1.6895965 1.7496645 1.7496645 1.9026521 1.9026521 1.9047123 1.9047123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10586 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875492 -1.9875492 -1.9837829 -1.9837829 -1.9834483 -1.9834483 -1.9814547 -1.9814547 -1.9778298 -1.9778298 -1.9776889 -1.9776889 -1.9772718 -1.9772718 -1.9766655 -1.9766655 -1.9746635 -1.9746635 -1.9731094 -1.9731094 -0.3473855 -0.3473855 -0.1711355 -0.1711355 0.1701946 0.1701946 0.4267714 0.4267714 0.4637670 0.4637670 0.5401684 0.5401684 0.5403644 0.5403644 0.5736728 0.5736728 0.6095482 0.6095482 0.8305082 0.8305082 0.9159002 0.9159002 0.9366728 0.9366728 1.0455369 1.0455369 1.1282615 1.1282615 1.2706857 1.2706857 1.3040851 1.3040851 1.4977548 1.4977548 1.6151886 1.6151886 1.6889394 1.6889394 1.7498541 1.7498541 1.9025880 1.9025880 1.9053205 1.9053205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10698 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875492 -1.9875492 -1.9837829 -1.9837829 -1.9834483 -1.9834483 -1.9814547 -1.9814547 -1.9778296 -1.9778296 -1.9776890 -1.9776890 -1.9772718 -1.9772718 -1.9766654 -1.9766654 -1.9746633 -1.9746633 -1.9731096 -1.9731096 -0.3473387 -0.3473387 -0.1712713 -0.1712713 0.1704129 0.1704129 0.4266670 0.4266670 0.4638811 0.4638811 0.5401615 0.5401615 0.5403517 0.5403517 0.5735531 0.5735531 0.6095563 0.6095563 0.8301045 0.8301045 0.9162350 0.9162350 0.9367256 0.9367256 1.0454487 1.0454487 1.1279412 1.1279412 1.2711379 1.2711379 1.3043613 1.3043613 1.4976444 1.4976444 1.6153487 1.6153487 1.6882778 1.6882778 1.7500497 1.7500497 1.9025230 1.9025230 1.9059268 1.9059268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10811 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875491 -1.9875491 -1.9837829 -1.9837829 -1.9834484 -1.9834484 -1.9814547 -1.9814547 -1.9778295 -1.9778295 -1.9776891 -1.9776891 -1.9772717 -1.9772717 -1.9766653 -1.9766653 -1.9746631 -1.9746631 -1.9731099 -1.9731099 -0.3472914 -0.3472914 -0.1714082 -0.1714082 0.1706333 0.1706333 0.4265620 0.4265620 0.4639957 0.4639957 0.5401546 0.5401546 0.5403389 0.5403389 0.5734325 0.5734325 0.6095645 0.6095645 0.8297004 0.8297004 0.9165690 0.9165690 0.9367789 0.9367789 1.0453597 1.0453597 1.1276233 1.1276233 1.2715833 1.2715833 1.3046464 1.3046464 1.4975334 1.4975334 1.6155104 1.6155104 1.6876118 1.6876118 1.7502512 1.7502512 1.9024571 1.9024571 1.9065311 1.9065311 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10923 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875490 -1.9875490 -1.9837829 -1.9837829 -1.9834484 -1.9834484 -1.9814547 -1.9814547 -1.9778293 -1.9778293 -1.9776893 -1.9776893 -1.9772717 -1.9772717 -1.9766651 -1.9766651 -1.9746629 -1.9746629 -1.9731101 -1.9731101 -0.3472437 -0.3472437 -0.1715463 -0.1715463 0.1708556 0.1708556 0.4264565 0.4264565 0.4641108 0.4641108 0.5401475 0.5401475 0.5403258 0.5403258 0.5733110 0.5733110 0.6095728 0.6095728 0.8292958 0.8292958 0.9169022 0.9169022 0.9368328 0.9368328 1.0452698 1.0452698 1.1273077 1.1273077 1.2720217 1.2720217 1.3049404 1.3049404 1.4974218 1.4974218 1.6156736 1.6156736 1.6869416 1.6869416 1.7504583 1.7504583 1.9023904 1.9023904 1.9071333 1.9071333 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11036 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875489 -1.9875489 -1.9837828 -1.9837828 -1.9834485 -1.9834485 -1.9814547 -1.9814547 -1.9778292 -1.9778292 -1.9776894 -1.9776894 -1.9772716 -1.9772716 -1.9766650 -1.9766650 -1.9746627 -1.9746627 -1.9731103 -1.9731103 -0.3471955 -0.3471955 -0.1716855 -0.1716855 0.1710800 0.1710800 0.4263505 0.4263505 0.4642264 0.4642264 0.5401405 0.5401405 0.5403125 0.5403125 0.5731885 0.5731885 0.6095811 0.6095811 0.8288908 0.8288908 0.9172344 0.9172344 0.9368872 0.9368872 1.0451790 1.0451790 1.1269946 1.1269946 1.2724527 1.2724527 1.3052435 1.3052435 1.4973096 1.4973096 1.6158384 1.6158384 1.6862673 1.6862673 1.7506711 1.7506711 1.9023228 1.9023228 1.9077333 1.9077333 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11149 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875625 -1.9875625 -1.9837857 -1.9837857 -1.9834661 -1.9834661 -1.9814633 -1.9814633 -1.9778615 -1.9778615 -1.9776911 -1.9776911 -1.9772724 -1.9772724 -1.9766676 -1.9766676 -1.9746629 -1.9746629 -1.9731111 -1.9731111 -0.3471468 -0.3471468 -0.1718259 -0.1718259 0.1713063 0.1713063 0.4262433 0.4262433 0.4643392 0.4643392 0.5401273 0.5401273 0.5402980 0.5402980 0.5730644 0.5730644 0.6095845 0.6095845 0.8284849 0.8284849 0.9175652 0.9175652 0.9369411 0.9369411 1.0450869 1.0450869 1.1266836 1.1266836 1.2728759 1.2728759 1.3055547 1.3055547 1.4971952 1.4971952 1.6159969 1.6159969 1.6855881 1.6855881 1.7508799 1.7508799 1.9022530 1.9022530 1.9083282 1.9083282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11261 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875625 -1.9875625 -1.9837857 -1.9837857 -1.9834663 -1.9834663 -1.9814633 -1.9814633 -1.9778614 -1.9778614 -1.9776912 -1.9776912 -1.9772724 -1.9772724 -1.9766675 -1.9766675 -1.9746626 -1.9746626 -1.9731114 -1.9731114 -0.3470977 -0.3470977 -0.1719674 -0.1719674 0.1715346 0.1715346 0.4261363 0.4261363 0.4644557 0.4644557 0.5401201 0.5401201 0.5402843 0.5402843 0.5729402 0.5729402 0.6095930 0.6095930 0.8280791 0.8280791 0.9178955 0.9178955 0.9369966 0.9369966 1.0449945 1.0449945 1.1263755 1.1263755 1.2732918 1.2732918 1.3058765 1.3058765 1.4970819 1.4970819 1.6161648 1.6161648 1.6849062 1.6849062 1.7511036 1.7511036 1.9021836 1.9021836 1.9089232 1.9089232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11374 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875624 -1.9875624 -1.9837857 -1.9837857 -1.9834664 -1.9834664 -1.9814633 -1.9814633 -1.9778612 -1.9778612 -1.9776914 -1.9776914 -1.9772723 -1.9772723 -1.9766674 -1.9766674 -1.9746624 -1.9746624 -1.9731116 -1.9731116 -0.3470481 -0.3470481 -0.1721101 -0.1721101 0.1717649 0.1717649 0.4260288 0.4260288 0.4645726 0.4645726 0.5401128 0.5401128 0.5402705 0.5402705 0.5728151 0.5728151 0.6096016 0.6096016 0.8276729 0.8276729 0.9182248 0.9182248 0.9370527 0.9370527 1.0449012 1.0449012 1.1260700 1.1260700 1.2736999 1.2736999 1.3062078 1.3062078 1.4969680 1.4969680 1.6163343 1.6163343 1.6842207 1.6842207 1.7513325 1.7513325 1.9021132 1.9021132 1.9095156 1.9095156 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11486 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875624 -1.9875624 -1.9837856 -1.9837856 -1.9834665 -1.9834665 -1.9814632 -1.9814632 -1.9778610 -1.9778610 -1.9776915 -1.9776915 -1.9772722 -1.9772722 -1.9766673 -1.9766673 -1.9746622 -1.9746622 -1.9731118 -1.9731118 -0.3469980 -0.3469980 -0.1722539 -0.1722539 0.1719972 0.1719972 0.4259207 0.4259207 0.4646899 0.4646899 0.5401055 0.5401055 0.5402564 0.5402564 0.5726892 0.5726892 0.6096102 0.6096102 0.8272663 0.8272663 0.9185530 0.9185530 0.9371093 0.9371093 1.0448071 1.0448071 1.1257671 1.1257671 1.2741000 1.2741000 1.3065487 1.3065487 1.4968536 1.4968536 1.6165053 1.6165053 1.6835318 1.6835318 1.7515667 1.7515667 1.9020420 1.9020420 1.9101053 1.9101053 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11599 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875623 -1.9875623 -1.9837856 -1.9837856 -1.9834666 -1.9834666 -1.9814632 -1.9814632 -1.9778608 -1.9778608 -1.9776916 -1.9776916 -1.9772722 -1.9772722 -1.9766671 -1.9766671 -1.9746620 -1.9746620 -1.9731121 -1.9731121 -0.3469475 -0.3469475 -0.1723987 -0.1723987 0.1722314 0.1722314 0.4258122 0.4258122 0.4648077 0.4648077 0.5400981 0.5400981 0.5402421 0.5402421 0.5725623 0.5725623 0.6096189 0.6096189 0.8268594 0.8268594 0.9188802 0.9188802 0.9371665 0.9371665 1.0447121 1.0447121 1.1254669 1.1254669 1.2744920 1.2744920 1.3068993 1.3068993 1.4967387 1.4967387 1.6166778 1.6166778 1.6828396 1.6828396 1.7518060 1.7518060 1.9019699 1.9019699 1.9106920 1.9106920 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11712 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875623 -1.9875623 -1.9837856 -1.9837856 -1.9834667 -1.9834667 -1.9814632 -1.9814632 -1.9778606 -1.9778606 -1.9776918 -1.9776918 -1.9772721 -1.9772721 -1.9766670 -1.9766670 -1.9746617 -1.9746617 -1.9731123 -1.9731123 -0.3468965 -0.3468965 -0.1725447 -0.1725447 0.1724676 0.1724676 0.4257031 0.4257031 0.4649259 0.4649259 0.5400907 0.5400907 0.5402276 0.5402276 0.5724347 0.5724347 0.6096276 0.6096276 0.8264521 0.8264521 0.9192063 0.9192063 0.9372242 0.9372242 1.0446163 1.0446163 1.1251695 1.1251695 1.2748757 1.2748757 1.3072596 1.3072596 1.4966234 1.4966234 1.6168519 1.6168519 1.6821442 1.6821442 1.7520504 1.7520504 1.9018968 1.9018968 1.9112757 1.9112757 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11824 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875622 -1.9875622 -1.9837856 -1.9837856 -1.9834668 -1.9834668 -1.9814632 -1.9814632 -1.9778604 -1.9778604 -1.9776919 -1.9776919 -1.9772720 -1.9772720 -1.9766669 -1.9766669 -1.9746615 -1.9746615 -1.9731125 -1.9731125 -0.3468451 -0.3468451 -0.1726918 -0.1726918 0.1727057 0.1727057 0.4255936 0.4255936 0.4650445 0.4650445 0.5400832 0.5400832 0.5402129 0.5402129 0.5723062 0.5723062 0.6096364 0.6096364 0.8260445 0.8260445 0.9195312 0.9195312 0.9372824 0.9372824 1.0445197 1.0445197 1.1248750 1.1248750 1.2752510 1.2752510 1.3076296 1.3076296 1.4965076 1.4965076 1.6170275 1.6170275 1.6814458 1.6814458 1.7522996 1.7522996 1.9018229 1.9018229 1.9118562 1.9118562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11937 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875621 -1.9875621 -1.9837856 -1.9837856 -1.9834669 -1.9834669 -1.9814632 -1.9814632 -1.9778602 -1.9778602 -1.9776920 -1.9776920 -1.9772719 -1.9772719 -1.9766668 -1.9766668 -1.9746613 -1.9746613 -1.9731127 -1.9731127 -0.3467932 -0.3467932 -0.1728400 -0.1728400 0.1729458 0.1729458 0.4254836 0.4254836 0.4651634 0.4651634 0.5400757 0.5400757 0.5401980 0.5401980 0.5721769 0.5721769 0.6096453 0.6096453 0.8256366 0.8256366 0.9198550 0.9198550 0.9373412 0.9373412 1.0444222 1.0444222 1.1245832 1.1245832 1.2756180 1.2756180 1.3080094 1.3080094 1.4963913 1.4963913 1.6172046 1.6172046 1.6807445 1.6807445 1.7525538 1.7525538 1.9017480 1.9017480 1.9124334 1.9124334 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12050 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875621 -1.9875621 -1.9837856 -1.9837856 -1.9834670 -1.9834670 -1.9814631 -1.9814631 -1.9778600 -1.9778600 -1.9776921 -1.9776921 -1.9772718 -1.9772718 -1.9766667 -1.9766667 -1.9746611 -1.9746611 -1.9731130 -1.9731130 -0.3467408 -0.3467408 -0.1729893 -0.1729893 0.1731877 0.1731877 0.4253731 0.4253731 0.4652828 0.4652828 0.5400681 0.5400681 0.5401829 0.5401829 0.5720469 0.5720469 0.6096543 0.6096543 0.8252284 0.8252284 0.9201776 0.9201776 0.9374005 0.9374005 1.0443239 1.0443239 1.1242944 1.1242944 1.2759764 1.2759764 1.3083991 1.3083991 1.4962746 1.4962746 1.6173833 1.6173833 1.6800405 1.6800405 1.7528127 1.7528127 1.9016721 1.9016721 1.9130072 1.9130072 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12162 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875620 -1.9875620 -1.9837856 -1.9837856 -1.9834671 -1.9834671 -1.9814631 -1.9814631 -1.9778598 -1.9778598 -1.9776923 -1.9776923 -1.9772718 -1.9772718 -1.9766665 -1.9766665 -1.9746608 -1.9746608 -1.9731132 -1.9731132 -0.3466880 -0.3466880 -0.1731396 -0.1731396 0.1734316 0.1734316 0.4252621 0.4252621 0.4654025 0.4654025 0.5400604 0.5400604 0.5401675 0.5401675 0.5719160 0.5719160 0.6096633 0.6096633 0.8248199 0.8248199 0.9204989 0.9204989 0.9374604 0.9374604 1.0442248 1.0442248 1.1240086 1.1240086 1.2763262 1.2763262 1.3087985 1.3087985 1.4961575 1.4961575 1.6175635 1.6175635 1.6793338 1.6793338 1.7530763 1.7530763 1.9015953 1.9015953 1.9135774 1.9135774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12275 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875620 -1.9875620 -1.9837856 -1.9837856 -1.9834672 -1.9834672 -1.9814631 -1.9814631 -1.9778596 -1.9778596 -1.9776924 -1.9776924 -1.9772717 -1.9772717 -1.9766664 -1.9766664 -1.9746606 -1.9746606 -1.9731135 -1.9731135 -0.3466347 -0.3466347 -0.1732911 -0.1732911 0.1736774 0.1736774 0.4251507 0.4251507 0.4655225 0.4655225 0.5400527 0.5400527 0.5401519 0.5401519 0.5717843 0.5717843 0.6096724 0.6096724 0.8244111 0.8244111 0.9208191 0.9208191 0.9375209 0.9375209 1.0441248 1.0441248 1.1237258 1.1237258 1.2766674 1.2766674 1.3092077 1.3092077 1.4960401 1.4960401 1.6177452 1.6177452 1.6786247 1.6786247 1.7533445 1.7533445 1.9015176 1.9015176 1.9141440 1.9141440 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12387 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875619 -1.9875619 -1.9837856 -1.9837856 -1.9834673 -1.9834673 -1.9814630 -1.9814630 -1.9778594 -1.9778594 -1.9776925 -1.9776925 -1.9772716 -1.9772716 -1.9766663 -1.9766663 -1.9746603 -1.9746603 -1.9731137 -1.9731137 -0.3465810 -0.3465810 -0.1734435 -0.1734435 0.1739250 0.1739250 0.4250388 0.4250388 0.4656430 0.4656430 0.5400450 0.5400450 0.5401361 0.5401361 0.5716519 0.5716519 0.6096815 0.6096815 0.8240021 0.8240021 0.9211379 0.9211379 0.9375818 0.9375818 1.0440241 1.0440241 1.1234460 1.1234460 1.2770001 1.2770001 1.3096266 1.3096266 1.4959223 1.4959223 1.6179284 1.6179284 1.6779131 1.6779131 1.7536172 1.7536172 1.9014389 1.9014389 1.9147067 1.9147067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12500 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875619 -1.9875619 -1.9837855 -1.9837855 -1.9834675 -1.9834675 -1.9814630 -1.9814630 -1.9778592 -1.9778592 -1.9776927 -1.9776927 -1.9772715 -1.9772715 -1.9766662 -1.9766662 -1.9746601 -1.9746601 -1.9731139 -1.9731139 -0.3465269 -0.3465269 -0.1735971 -0.1735971 0.1741746 0.1741746 0.4249265 0.4249265 0.4657637 0.4657637 0.5400372 0.5400372 0.5401201 0.5401201 0.5715188 0.5715188 0.6096907 0.6096907 0.8235928 0.8235928 0.9214555 0.9214555 0.9376434 0.9376434 1.0439225 1.0439225 1.1231694 1.1231694 1.2773241 1.2773241 1.3100552 1.3100552 1.4958042 1.4958042 1.6181131 1.6181131 1.6771994 1.6771994 1.7538945 1.7538945 1.9013593 1.9013593 1.9152655 1.9152655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12613 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875618 -1.9875618 -1.9837855 -1.9837855 -1.9834676 -1.9834676 -1.9814630 -1.9814630 -1.9778590 -1.9778590 -1.9776928 -1.9776928 -1.9772715 -1.9772715 -1.9766660 -1.9766660 -1.9746598 -1.9746598 -1.9731142 -1.9731142 -0.3464722 -0.3464722 -0.1737516 -0.1737516 0.1744260 0.1744260 0.4248136 0.4248136 0.4658848 0.4658848 0.5400293 0.5400293 0.5401038 0.5401038 0.5713849 0.5713849 0.6097000 0.6097000 0.8231832 0.8231832 0.9217717 0.9217717 0.9377054 0.9377054 1.0438201 1.0438201 1.1228959 1.1228959 1.2776396 1.2776396 1.3104933 1.3104933 1.4956857 1.4956857 1.6182993 1.6182993 1.6764835 1.6764835 1.7541761 1.7541761 1.9012787 1.9012787 1.9158202 1.9158202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12725 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875617 -1.9875617 -1.9837855 -1.9837855 -1.9834677 -1.9834677 -1.9814630 -1.9814630 -1.9778588 -1.9778588 -1.9776929 -1.9776929 -1.9772714 -1.9772714 -1.9766659 -1.9766659 -1.9746596 -1.9746596 -1.9731144 -1.9731144 -0.3464172 -0.3464172 -0.1739072 -0.1739072 0.1746793 0.1746793 0.4247004 0.4247004 0.4660062 0.4660062 0.5400214 0.5400214 0.5400873 0.5400873 0.5712502 0.5712502 0.6097093 0.6097093 0.8227734 0.8227734 0.9220865 0.9220865 0.9377680 0.9377680 1.0437169 1.0437169 1.1226256 1.1226256 1.2779465 1.2779465 1.3109409 1.3109409 1.4955670 1.4955670 1.6184870 1.6184870 1.6757655 1.6757655 1.7544620 1.7544620 1.9011971 1.9011971 1.9163707 1.9163707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12838 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875617 -1.9875617 -1.9837855 -1.9837855 -1.9834678 -1.9834678 -1.9814629 -1.9814629 -1.9778585 -1.9778585 -1.9776931 -1.9776931 -1.9772713 -1.9772713 -1.9766658 -1.9766658 -1.9746593 -1.9746593 -1.9731147 -1.9731147 -0.3463616 -0.3463616 -0.1740639 -0.1740639 0.1749344 0.1749344 0.4245867 0.4245867 0.4661279 0.4661279 0.5400134 0.5400134 0.5400706 0.5400706 0.5711149 0.5711149 0.6097187 0.6097187 0.8223634 0.8223634 0.9224000 0.9224000 0.9378312 0.9378312 1.0436129 1.0436129 1.1223586 1.1223586 1.2782450 1.2782450 1.3113979 1.3113979 1.4954480 1.4954480 1.6186762 1.6186762 1.6750457 1.6750457 1.7547522 1.7547522 1.9011146 1.9011146 1.9169169 1.9169169 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12950 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875616 -1.9875616 -1.9837855 -1.9837855 -1.9834679 -1.9834679 -1.9814629 -1.9814629 -1.9778583 -1.9778583 -1.9776932 -1.9776932 -1.9772712 -1.9772712 -1.9766657 -1.9766657 -1.9746591 -1.9746591 -1.9731149 -1.9731149 -0.3463057 -0.3463057 -0.1742215 -0.1742215 0.1751914 0.1751914 0.4244725 0.4244725 0.4662499 0.4662499 0.5400054 0.5400054 0.5400536 0.5400536 0.5709788 0.5709788 0.6097282 0.6097282 0.8219532 0.8219532 0.9227121 0.9227121 0.9378949 0.9378949 1.0435080 1.0435080 1.1220948 1.1220948 1.2785350 1.2785350 1.3118641 1.3118641 1.4953287 1.4953287 1.6188669 1.6188669 1.6743240 1.6743240 1.7550466 1.7550466 1.9010311 1.9010311 1.9174586 1.9174586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13063 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875616 -1.9875616 -1.9837855 -1.9837855 -1.9834680 -1.9834680 -1.9814629 -1.9814629 -1.9778581 -1.9778581 -1.9776934 -1.9776934 -1.9772711 -1.9772711 -1.9766655 -1.9766655 -1.9746588 -1.9746588 -1.9731152 -1.9731152 -0.3462493 -0.3462493 -0.1743802 -0.1743802 0.1754502 0.1754502 0.4243580 0.4243580 0.4663722 0.4663722 0.5399973 0.5399973 0.5400364 0.5400364 0.5708421 0.5708421 0.6097377 0.6097377 0.8215428 0.8215428 0.9230227 0.9230227 0.9379591 0.9379591 1.0434024 1.0434024 1.1218344 1.1218344 1.2788167 1.2788167 1.3123394 1.3123394 1.4952092 1.4952092 1.6190591 1.6190591 1.6736006 1.6736006 1.7553451 1.7553451 1.9009466 1.9009466 1.9179957 1.9179957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13176 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875615 -1.9875615 -1.9837855 -1.9837855 -1.9834681 -1.9834681 -1.9814628 -1.9814628 -1.9778579 -1.9778579 -1.9776935 -1.9776935 -1.9772710 -1.9772710 -1.9766654 -1.9766654 -1.9746586 -1.9746586 -1.9731154 -1.9731154 -0.3461924 -0.3461924 -0.1745398 -0.1745398 0.1757109 0.1757109 0.4242429 0.4242429 0.4664948 0.4664948 0.5399892 0.5399892 0.5400189 0.5400189 0.5707047 0.5707047 0.6097473 0.6097473 0.8211322 0.8211322 0.9233318 0.9233318 0.9380239 0.9380239 1.0432960 1.0432960 1.1215774 1.1215774 1.2790902 1.2790902 1.3128236 1.3128236 1.4950896 1.4950896 1.6192528 1.6192528 1.6728756 1.6728756 1.7556476 1.7556476 1.9008611 1.9008611 1.9185281 1.9185281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13288 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875647 -1.9875647 -1.9837854 -1.9837854 -1.9834713 -1.9834713 -1.9814628 -1.9814628 -1.9778577 -1.9778577 -1.9776936 -1.9776936 -1.9772891 -1.9772891 -1.9766665 -1.9766665 -1.9746772 -1.9746772 -1.9731195 -1.9731195 -0.3461351 -0.3461351 -0.1747005 -0.1747005 0.1759733 0.1759733 0.4241272 0.4241272 0.4666157 0.4666157 0.5399810 0.5399810 0.5400012 0.5400012 0.5705655 0.5705655 0.6097570 0.6097570 0.8207204 0.8207204 0.9236380 0.9236380 0.9380892 0.9380892 1.0431887 1.0431887 1.1213236 1.1213236 1.2793553 1.2793553 1.3133163 1.3133163 1.4949694 1.4949694 1.6194479 1.6194479 1.6721488 1.6721488 1.7559542 1.7559542 1.9007746 1.9007746 1.9190548 1.9190548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13401 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875647 -1.9875647 -1.9837854 -1.9837854 -1.9834714 -1.9834714 -1.9814628 -1.9814628 -1.9778575 -1.9778575 -1.9776938 -1.9776938 -1.9772891 -1.9772891 -1.9766664 -1.9766664 -1.9746769 -1.9746769 -1.9731198 -1.9731198 -0.3460774 -0.3460774 -0.1748621 -0.1748621 0.1762375 0.1762375 0.4240113 0.4240113 0.4667388 0.4667388 0.5399728 0.5399728 0.5399832 0.5399832 0.5704268 0.5704268 0.6097667 0.6097667 0.8203094 0.8203094 0.9239441 0.9239441 0.9381551 0.9381551 1.0430807 1.0430807 1.1210735 1.1210735 1.2796127 1.2796127 1.3138178 1.3138178 1.4948494 1.4948494 1.6196445 1.6196445 1.6714209 1.6714209 1.7562647 1.7562647 1.9006871 1.9006871 1.9195773 1.9195773 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13514 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875646 -1.9875646 -1.9837854 -1.9837854 -1.9834715 -1.9834715 -1.9814627 -1.9814627 -1.9778572 -1.9778572 -1.9776939 -1.9776939 -1.9772891 -1.9772891 -1.9766662 -1.9766662 -1.9746767 -1.9746767 -1.9731201 -1.9731201 -0.3460192 -0.3460192 -0.1750247 -0.1750247 0.1765036 0.1765036 0.4238949 0.4238949 0.4668622 0.4668622 0.5399646 0.5399646 0.5399650 0.5399650 0.5702875 0.5702875 0.6097764 0.6097764 0.8198983 0.8198983 0.9242487 0.9242487 0.9382215 0.9382215 1.0429719 1.0429719 1.1208268 1.1208268 1.2798623 1.2798623 1.3143277 1.3143277 1.4947293 1.4947293 1.6198426 1.6198426 1.6706917 1.6706917 1.7565791 1.7565791 1.9005986 1.9005986 1.9200948 1.9200948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13626 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875645 -1.9875645 -1.9837854 -1.9837854 -1.9834716 -1.9834716 -1.9814627 -1.9814627 -1.9778570 -1.9778570 -1.9776941 -1.9776941 -1.9772890 -1.9772890 -1.9766661 -1.9766661 -1.9746765 -1.9746765 -1.9731203 -1.9731203 -0.3459606 -0.3459606 -0.1751883 -0.1751883 0.1767715 0.1767715 0.4237782 0.4237782 0.4669858 0.4669858 0.5399465 0.5399465 0.5399562 0.5399562 0.5701475 0.5701475 0.6097862 0.6097862 0.8194870 0.8194870 0.9245518 0.9245518 0.9382885 0.9382885 1.0428623 1.0428623 1.1205837 1.1205837 1.2801041 1.2801041 1.3148458 1.3148458 1.4946091 1.4946091 1.6200421 1.6200421 1.6699613 1.6699613 1.7568973 1.7568973 1.9005090 1.9005090 1.9206071 1.9206071 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13739 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875645 -1.9875645 -1.9837854 -1.9837854 -1.9834718 -1.9834718 -1.9814627 -1.9814627 -1.9778568 -1.9778568 -1.9776942 -1.9776942 -1.9772890 -1.9772890 -1.9766660 -1.9766660 -1.9746763 -1.9746763 -1.9731206 -1.9731206 -0.3459015 -0.3459015 -0.1753529 -0.1753529 0.1770411 0.1770411 0.4236610 0.4236610 0.4671096 0.4671096 0.5399278 0.5399278 0.5399479 0.5399479 0.5700070 0.5700070 0.6097961 0.6097961 0.8190756 0.8190756 0.9248532 0.9248532 0.9383559 0.9383559 1.0427519 1.0427519 1.1203442 1.1203442 1.2803384 1.2803384 1.3153718 1.3153718 1.4944888 1.4944888 1.6202431 1.6202431 1.6692297 1.6692297 1.7572193 1.7572193 1.9004185 1.9004185 1.9211140 1.9211140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13851 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875644 -1.9875644 -1.9837854 -1.9837854 -1.9834719 -1.9834719 -1.9814626 -1.9814626 -1.9778565 -1.9778565 -1.9776943 -1.9776943 -1.9772890 -1.9772890 -1.9766658 -1.9766658 -1.9746760 -1.9746760 -1.9731209 -1.9731209 -0.3458420 -0.3458420 -0.1755184 -0.1755184 0.1773125 0.1773125 0.4235435 0.4235435 0.4672337 0.4672337 0.5399088 0.5399088 0.5399395 0.5399395 0.5698658 0.5698658 0.6098061 0.6098061 0.8186640 0.8186640 0.9251530 0.9251530 0.9384240 0.9384240 1.0426407 1.0426407 1.1201082 1.1201082 1.2805654 1.2805654 1.3159056 1.3159056 1.4943684 1.4943684 1.6204456 1.6204456 1.6684971 1.6684971 1.7575450 1.7575450 1.9003269 1.9003269 1.9216155 1.9216155 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13964 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875644 -1.9875644 -1.9837853 -1.9837853 -1.9834720 -1.9834720 -1.9814626 -1.9814626 -1.9778563 -1.9778563 -1.9776945 -1.9776945 -1.9772889 -1.9772889 -1.9766657 -1.9766657 -1.9746758 -1.9746758 -1.9731211 -1.9731211 -0.3457820 -0.3457820 -0.1756848 -0.1756848 0.1775857 0.1775857 0.4234255 0.4234255 0.4673580 0.4673580 0.5398896 0.5398896 0.5399310 0.5399310 0.5697241 0.5697241 0.6098161 0.6098161 0.8182524 0.8182524 0.9254512 0.9254512 0.9384925 0.9384925 1.0425287 1.0425287 1.1198760 1.1198760 1.2807851 1.2807851 1.3164469 1.3164469 1.4942481 1.4942481 1.6206495 1.6206495 1.6677636 1.6677636 1.7578744 1.7578744 1.9002343 1.9002343 1.9221113 1.9221113 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14077 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875643 -1.9875643 -1.9837853 -1.9837853 -1.9834721 -1.9834721 -1.9814626 -1.9814626 -1.9778561 -1.9778561 -1.9776946 -1.9776946 -1.9772889 -1.9772889 -1.9766656 -1.9766656 -1.9746756 -1.9746756 -1.9731214 -1.9731214 -0.3457217 -0.3457217 -0.1758522 -0.1758522 0.1778606 0.1778606 0.4233071 0.4233071 0.4674824 0.4674824 0.5398701 0.5398701 0.5399225 0.5399225 0.5695818 0.5695818 0.6098261 0.6098261 0.8178406 0.8178406 0.9257478 0.9257478 0.9385617 0.9385617 1.0424160 1.0424160 1.1196474 1.1196474 1.2809977 1.2809977 1.3169955 1.3169955 1.4941277 1.4941277 1.6208548 1.6208548 1.6670292 1.6670292 1.7582074 1.7582074 1.9001407 1.9001407 1.9226014 1.9226014 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14189 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875643 -1.9875643 -1.9837853 -1.9837853 -1.9834722 -1.9834722 -1.9814625 -1.9814625 -1.9778558 -1.9778558 -1.9776948 -1.9776948 -1.9772888 -1.9772888 -1.9766654 -1.9766654 -1.9746753 -1.9746753 -1.9731217 -1.9731217 -0.3456609 -0.3456609 -0.1760205 -0.1760205 0.1781373 0.1781373 0.4231882 0.4231882 0.4676071 0.4676071 0.5398503 0.5398503 0.5399139 0.5399139 0.5694390 0.5694390 0.6098362 0.6098362 0.8174286 0.8174286 0.9260426 0.9260426 0.9386313 0.9386313 1.0423024 1.0423024 1.1194225 1.1194225 1.2812035 1.2812035 1.3175512 1.3175512 1.4940074 1.4940074 1.6210616 1.6210616 1.6662940 1.6662940 1.7585440 1.7585440 1.9000460 1.9000460 1.9230856 1.9230856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14302 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875642 -1.9875642 -1.9837853 -1.9837853 -1.9834724 -1.9834724 -1.9814625 -1.9814625 -1.9778556 -1.9778556 -1.9776949 -1.9776949 -1.9772888 -1.9772888 -1.9766653 -1.9766653 -1.9746751 -1.9746751 -1.9731220 -1.9731220 -0.3455996 -0.3455996 -0.1761897 -0.1761897 0.1784157 0.1784157 0.4230690 0.4230690 0.4677320 0.4677320 0.5398302 0.5398302 0.5399053 0.5399053 0.5692956 0.5692956 0.6098464 0.6098464 0.8170166 0.8170166 0.9263357 0.9263357 0.9387015 0.9387015 1.0421881 1.0421881 1.1192014 1.1192014 1.2814025 1.2814025 1.3181138 1.3181138 1.4938871 1.4938871 1.6212698 1.6212698 1.6655580 1.6655580 1.7588841 1.7588841 1.8999503 1.8999503 1.9235639 1.9235639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14414 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875641 -1.9875641 -1.9837853 -1.9837853 -1.9834725 -1.9834725 -1.9814624 -1.9814624 -1.9778554 -1.9778554 -1.9776951 -1.9776951 -1.9772888 -1.9772888 -1.9766651 -1.9766651 -1.9746748 -1.9746748 -1.9731222 -1.9731222 -0.3455379 -0.3455379 -0.1763598 -0.1763598 0.1786958 0.1786958 0.4229494 0.4229494 0.4678570 0.4678570 0.5398099 0.5398099 0.5398967 0.5398967 0.5691517 0.5691517 0.6098566 0.6098566 0.8166045 0.8166045 0.9266271 0.9266271 0.9387722 0.9387722 1.0420731 1.0420731 1.1189841 1.1189841 1.2815951 1.2815951 1.3186829 1.3186829 1.4937669 1.4937669 1.6214794 1.6214794 1.6648215 1.6648215 1.7592277 1.7592277 1.8998535 1.8998535 1.9240360 1.9240360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14527 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875641 -1.9875641 -1.9837853 -1.9837853 -1.9834726 -1.9834726 -1.9814624 -1.9814624 -1.9778551 -1.9778551 -1.9776952 -1.9776952 -1.9772887 -1.9772887 -1.9766650 -1.9766650 -1.9746746 -1.9746746 -1.9731225 -1.9731225 -0.3454758 -0.3454758 -0.1765308 -0.1765308 0.1789776 0.1789776 0.4228293 0.4228293 0.4679822 0.4679822 0.5397893 0.5397893 0.5398880 0.5398880 0.5690074 0.5690074 0.6098669 0.6098669 0.8161923 0.8161923 0.9269168 0.9269168 0.9388435 0.9388435 1.0419572 1.0419572 1.1187707 1.1187707 1.2817813 1.2817813 1.3192584 1.3192584 1.4936468 1.4936468 1.6216904 1.6216904 1.6640844 1.6640844 1.7595747 1.7595747 1.8997556 1.8997556 1.9245020 1.9245020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14640 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875620 -1.9875620 -1.9837759 -1.9837759 -1.9834523 -1.9834523 -1.9814538 -1.9814538 -1.9778544 -1.9778544 -1.9776889 -1.9776889 -1.9772701 -1.9772701 -1.9766506 -1.9766506 -1.9746724 -1.9746724 -1.9731056 -1.9731056 -0.3454132 -0.3454132 -0.1767027 -0.1767027 0.1792612 0.1792612 0.4227094 0.4227094 0.4681112 0.4681112 0.5397701 0.5397701 0.5398815 0.5398815 0.5688671 0.5688671 0.6098793 0.6098793 0.8157815 0.8157815 0.9272059 0.9272059 0.9389158 0.9389158 1.0418410 1.0418410 1.1185614 1.1185614 1.2819620 1.2819620 1.3198405 1.3198405 1.4935276 1.4935276 1.6219037 1.6219037 1.6633473 1.6633473 1.7599259 1.7599259 1.8996584 1.8996584 1.9249620 1.9249620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14752 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875619 -1.9875619 -1.9837759 -1.9837759 -1.9834525 -1.9834525 -1.9814538 -1.9814538 -1.9778542 -1.9778542 -1.9776891 -1.9776891 -1.9772701 -1.9772701 -1.9766504 -1.9766504 -1.9746721 -1.9746721 -1.9731059 -1.9731059 -0.3453503 -0.3453503 -0.1768755 -0.1768755 0.1795465 0.1795465 0.4225886 0.4225886 0.4682367 0.4682367 0.5397489 0.5397489 0.5398727 0.5398727 0.5687217 0.5687217 0.6098897 0.6098897 0.8153692 0.8153692 0.9274920 0.9274920 0.9389882 0.9389882 1.0417236 1.0417236 1.1183557 1.1183557 1.2821361 1.2821361 1.3204280 1.3204280 1.4934079 1.4934079 1.6221176 1.6221176 1.6626093 1.6626093 1.7602796 1.7602796 1.8995584 1.8995584 1.9254151 1.9254151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14865 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875619 -1.9875619 -1.9837759 -1.9837759 -1.9834526 -1.9834526 -1.9814537 -1.9814537 -1.9778539 -1.9778539 -1.9776892 -1.9776892 -1.9772701 -1.9772701 -1.9766503 -1.9766503 -1.9746719 -1.9746719 -1.9731062 -1.9731062 -0.3452869 -0.3452869 -0.1770492 -0.1770492 0.1798334 0.1798334 0.4224673 0.4224673 0.4683624 0.4683624 0.5397274 0.5397274 0.5398639 0.5398639 0.5685760 0.5685760 0.6099001 0.6099001 0.8149568 0.8149568 0.9277762 0.9277762 0.9390610 0.9390610 1.0416055 1.0416055 1.1181540 1.1181540 1.2823043 1.2823043 1.3210211 1.3210211 1.4932883 1.4932883 1.6223329 1.6223329 1.6618710 1.6618710 1.7606367 1.7606367 1.8994574 1.8994574 1.9258617 1.9258617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14977 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875618 -1.9875618 -1.9837759 -1.9837759 -1.9834528 -1.9834528 -1.9814537 -1.9814537 -1.9778537 -1.9778537 -1.9776894 -1.9776894 -1.9772701 -1.9772701 -1.9766502 -1.9766502 -1.9746716 -1.9746716 -1.9731065 -1.9731065 -0.3452231 -0.3452231 -0.1772237 -0.1772237 0.1801219 0.1801219 0.4223457 0.4223457 0.4684882 0.4684882 0.5397056 0.5397056 0.5398550 0.5398550 0.5684297 0.5684297 0.6099106 0.6099106 0.8145443 0.8145443 0.9280586 0.9280586 0.9391345 0.9391345 1.0414866 1.0414866 1.1179561 1.1179561 1.2824669 1.2824669 1.3216196 1.3216196 1.4931690 1.4931690 1.6225496 1.6225496 1.6611324 1.6611324 1.7609970 1.7609970 1.8993552 1.8993552 1.9263015 1.9263015 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15090 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875617 -1.9875617 -1.9837759 -1.9837759 -1.9834529 -1.9834529 -1.9814536 -1.9814536 -1.9778534 -1.9778534 -1.9776896 -1.9776896 -1.9772700 -1.9772700 -1.9766501 -1.9766501 -1.9746713 -1.9746713 -1.9731067 -1.9731067 -0.3451588 -0.3451588 -0.1773991 -0.1773991 0.1804121 0.1804121 0.4222236 0.4222236 0.4686141 0.4686141 0.5396835 0.5396835 0.5398461 0.5398461 0.5682831 0.5682831 0.6099211 0.6099211 0.8141318 0.8141318 0.9283391 0.9283391 0.9392084 0.9392084 1.0413670 1.0413670 1.1177623 1.1177623 1.2826241 1.2826241 1.3222233 1.3222233 1.4930499 1.4930499 1.6227676 1.6227676 1.6603937 1.6603937 1.7613606 1.7613606 1.8992520 1.8992520 1.9267345 1.9267345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15203 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875616 -1.9875616 -1.9837759 -1.9837759 -1.9834531 -1.9834531 -1.9814536 -1.9814536 -1.9778532 -1.9778532 -1.9776897 -1.9776897 -1.9772700 -1.9772700 -1.9766499 -1.9766499 -1.9746711 -1.9746711 -1.9731070 -1.9731070 -0.3450942 -0.3450942 -0.1775753 -0.1775753 0.1807040 0.1807040 0.4221012 0.4221012 0.4687402 0.4687402 0.5396611 0.5396611 0.5398371 0.5398371 0.5681360 0.5681360 0.6099317 0.6099317 0.8137193 0.8137193 0.9286177 0.9286177 0.9392829 0.9392829 1.0412466 1.0412466 1.1175725 1.1175725 1.2827759 1.2827759 1.3228319 1.3228319 1.4929312 1.4929312 1.6229871 1.6229871 1.6596548 1.6596548 1.7617273 1.7617273 1.8991476 1.8991476 1.9271605 1.9271605 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15315 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875616 -1.9875616 -1.9837760 -1.9837760 -1.9834532 -1.9834532 -1.9814535 -1.9814535 -1.9778529 -1.9778529 -1.9776899 -1.9776899 -1.9772700 -1.9772700 -1.9766498 -1.9766498 -1.9746708 -1.9746708 -1.9731073 -1.9731073 -0.3450291 -0.3450291 -0.1777524 -0.1777524 0.1809975 0.1809975 0.4219783 0.4219783 0.4688663 0.4688663 0.5396384 0.5396384 0.5398281 0.5398281 0.5679886 0.5679886 0.6099424 0.6099424 0.8133067 0.8133067 0.9288944 0.9288944 0.9393579 0.9393579 1.0411254 1.0411254 1.1173868 1.1173868 1.2829227 1.2829227 1.3234453 1.3234453 1.4928127 1.4928127 1.6232079 1.6232079 1.6589158 1.6589158 1.7620972 1.7620972 1.8990422 1.8990422 1.9275795 1.9275795 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15428 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875615 -1.9875615 -1.9837760 -1.9837760 -1.9834534 -1.9834534 -1.9814535 -1.9814535 -1.9778527 -1.9778527 -1.9776900 -1.9776900 -1.9772700 -1.9772700 -1.9766497 -1.9766497 -1.9746705 -1.9746705 -1.9731076 -1.9731076 -0.3449636 -0.3449636 -0.1779303 -0.1779303 0.1812927 0.1812927 0.4218551 0.4218551 0.4689926 0.4689926 0.5396154 0.5396154 0.5398191 0.5398191 0.5678407 0.5678407 0.6099530 0.6099530 0.8128942 0.8128942 0.9291692 0.9291692 0.9394335 0.9394335 1.0410036 1.0410036 1.1172051 1.1172051 1.2830645 1.2830645 1.3240631 1.3240631 1.4926946 1.4926946 1.6234302 1.6234302 1.6581769 1.6581769 1.7624703 1.7624703 1.8989357 1.8989357 1.9279914 1.9279914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15541 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875614 -1.9875614 -1.9837760 -1.9837760 -1.9834535 -1.9834535 -1.9814534 -1.9814534 -1.9778524 -1.9778524 -1.9776902 -1.9776902 -1.9772700 -1.9772700 -1.9766495 -1.9766495 -1.9746702 -1.9746702 -1.9731079 -1.9731079 -0.3448977 -0.3448977 -0.1781091 -0.1781091 0.1815895 0.1815895 0.4217315 0.4217315 0.4691189 0.4691189 0.5395921 0.5395921 0.5398100 0.5398100 0.5676925 0.5676925 0.6099638 0.6099638 0.8124815 0.8124815 0.9294421 0.9294421 0.9395096 0.9395096 1.0408809 1.0408809 1.1170275 1.1170275 1.2832015 1.2832015 1.3246852 1.3246852 1.4925769 1.4925769 1.6236538 1.6236538 1.6574380 1.6574380 1.7628463 1.7628463 1.8988280 1.8988280 1.9283959 1.9283959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15653 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875613 -1.9875613 -1.9837760 -1.9837760 -1.9834536 -1.9834536 -1.9814533 -1.9814533 -1.9778521 -1.9778521 -1.9776904 -1.9776904 -1.9772699 -1.9772699 -1.9766494 -1.9766494 -1.9746700 -1.9746700 -1.9731082 -1.9731082 -0.3448313 -0.3448313 -0.1782886 -0.1782886 0.1818878 0.1818878 0.4216074 0.4216074 0.4692453 0.4692453 0.5395685 0.5395685 0.5398008 0.5398008 0.5675440 0.5675440 0.6099746 0.6099746 0.8120689 0.8120689 0.9297130 0.9297130 0.9395862 0.9395862 1.0407576 1.0407576 1.1168541 1.1168541 1.2833339 1.2833339 1.3253113 1.3253113 1.4924597 1.4924597 1.6238787 1.6238787 1.6566993 1.6566993 1.7632255 1.7632255 1.8987192 1.8987192 1.9287931 1.9287931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15766 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875613 -1.9875613 -1.9837760 -1.9837760 -1.9834538 -1.9834538 -1.9814533 -1.9814533 -1.9778519 -1.9778519 -1.9776905 -1.9776905 -1.9772699 -1.9772699 -1.9766493 -1.9766493 -1.9746697 -1.9746697 -1.9731085 -1.9731085 -0.3447646 -0.3447646 -0.1784690 -0.1784690 0.1821878 0.1821878 0.4214830 0.4214830 0.4693718 0.4693718 0.5395445 0.5395445 0.5397917 0.5397917 0.5673951 0.5673951 0.6099854 0.6099854 0.8116563 0.8116563 0.9299818 0.9299818 0.9396633 0.9396633 1.0406335 1.0406335 1.1166848 1.1166848 1.2834618 1.2834618 1.3259412 1.3259412 1.4923429 1.4923429 1.6241050 1.6241050 1.6559608 1.6559608 1.7636076 1.7636076 1.8986094 1.8986094 1.9291827 1.9291827 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15878 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875612 -1.9875612 -1.9837760 -1.9837760 -1.9834539 -1.9834539 -1.9814532 -1.9814532 -1.9778516 -1.9778516 -1.9776907 -1.9776907 -1.9772699 -1.9772699 -1.9766491 -1.9766491 -1.9746694 -1.9746694 -1.9731087 -1.9731087 -0.3446974 -0.3446974 -0.1786501 -0.1786501 0.1824894 0.1824894 0.4213582 0.4213582 0.4694984 0.4694984 0.5395203 0.5395203 0.5397825 0.5397825 0.5672459 0.5672459 0.6099963 0.6099963 0.8112437 0.8112437 0.9302487 0.9302487 0.9397410 0.9397410 1.0405087 1.0405087 1.1165197 1.1165197 1.2835854 1.2835854 1.3265748 1.3265748 1.4922266 1.4922266 1.6243327 1.6243327 1.6552226 1.6552226 1.7639927 1.7639927 1.8984983 1.8984983 1.9295648 1.9295648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15991 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875611 -1.9875611 -1.9837760 -1.9837760 -1.9834541 -1.9834541 -1.9814532 -1.9814532 -1.9778514 -1.9778514 -1.9776909 -1.9776909 -1.9772699 -1.9772699 -1.9766490 -1.9766490 -1.9746691 -1.9746691 -1.9731090 -1.9731090 -0.3446299 -0.3446299 -0.1788320 -0.1788320 0.1827925 0.1827925 0.4212331 0.4212331 0.4696250 0.4696250 0.5394957 0.5394957 0.5397732 0.5397732 0.5670965 0.5670965 0.6100072 0.6100072 0.8108311 0.8108311 0.9305136 0.9305136 0.9398193 0.9398193 1.0403831 1.0403831 1.1163589 1.1163589 1.2837048 1.2837048 1.3272117 1.3272117 1.4921108 1.4921108 1.6245617 1.6245617 1.6544846 1.6544846 1.7643808 1.7643808 1.8983862 1.8983862 1.9299391 1.9299391 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16104 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142326 -3.2142326 -1.9875610 -1.9875610 -1.9837760 -1.9837760 -1.9834542 -1.9834542 -1.9814531 -1.9814531 -1.9778511 -1.9778511 -1.9776910 -1.9776910 -1.9772698 -1.9772698 -1.9766489 -1.9766489 -1.9746688 -1.9746688 -1.9731093 -1.9731093 -0.3445619 -0.3445619 -0.1790147 -0.1790147 0.1830973 0.1830973 0.4211075 0.4211075 0.4697516 0.4697516 0.5394708 0.5394708 0.5397639 0.5397639 0.5669467 0.5669467 0.6100182 0.6100182 0.8104185 0.8104185 0.9307764 0.9307764 0.9398980 0.9398980 1.0402568 1.0402568 1.1162022 1.1162022 1.2838202 1.2838202 1.3278518 1.3278518 1.4919956 1.4919956 1.6247921 1.6247921 1.6537471 1.6537471 1.7647717 1.7647717 1.8982729 1.8982729 1.9303057 1.9303057 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16216 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142326 -3.2142326 -1.9875609 -1.9875609 -1.9837760 -1.9837760 -1.9834544 -1.9834544 -1.9814531 -1.9814531 -1.9778508 -1.9778508 -1.9776912 -1.9776912 -1.9772698 -1.9772698 -1.9766487 -1.9766487 -1.9746685 -1.9746685 -1.9731096 -1.9731096 -0.3444935 -0.3444935 -0.1791982 -0.1791982 0.1834035 0.1834035 0.4209815 0.4209815 0.4698783 0.4698783 0.5394455 0.5394455 0.5397546 0.5397546 0.5667967 0.5667967 0.6100292 0.6100292 0.8100059 0.8100059 0.9310372 0.9310372 0.9399773 0.9399773 1.0401298 1.0401298 1.1160499 1.1160499 1.2839317 1.2839317 1.3284949 1.3284949 1.4918810 1.4918810 1.6250238 1.6250238 1.6530100 1.6530100 1.7651656 1.7651656 1.8981585 1.8981585 1.9306643 1.9306643 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16329 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142326 -3.2142326 -1.9875609 -1.9875609 -1.9837760 -1.9837760 -1.9834545 -1.9834545 -1.9814530 -1.9814530 -1.9778506 -1.9778506 -1.9776914 -1.9776914 -1.9772698 -1.9772698 -1.9766486 -1.9766486 -1.9746682 -1.9746682 -1.9731099 -1.9731099 -0.3444247 -0.3444247 -0.1793825 -0.1793825 0.1837114 0.1837114 0.4208552 0.4208552 0.4700050 0.4700050 0.5394199 0.5394199 0.5397453 0.5397453 0.5666464 0.5666464 0.6100402 0.6100402 0.8095934 0.8095934 0.9312958 0.9312958 0.9400571 0.9400571 1.0400021 1.0400021 1.1159018 1.1159018 1.2840395 1.2840395 1.3291408 1.3291408 1.4917670 1.4917670 1.6252569 1.6252569 1.6522734 1.6522734 1.7655622 1.7655622 1.8980429 1.8980429 1.9310149 1.9310149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16441 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446526 -3.2446526 -3.2397163 -3.2397163 -3.2142327 -3.2142327 -1.9875778 -1.9875778 -1.9837868 -1.9837868 -1.9834792 -1.9834792 -1.9814678 -1.9814678 -1.9778565 -1.9778565 -1.9776995 -1.9776995 -1.9772742 -1.9772742 -1.9766526 -1.9766526 -1.9746698 -1.9746698 -1.9731106 -1.9731106 -0.3443556 -0.3443556 -0.1795675 -0.1795675 0.1840207 0.1840207 0.4207280 0.4207280 0.4701297 0.4701297 0.5393929 0.5393929 0.5397302 0.5397302 0.5664955 0.5664955 0.6100489 0.6100489 0.8091792 0.8091792 0.9315522 0.9315522 0.9401356 0.9401356 1.0398722 1.0398722 1.1157578 1.1157578 1.2841426 1.2841426 1.3297881 1.3297881 1.4916500 1.4916500 1.6254895 1.6254895 1.6515350 1.6515350 1.7659605 1.7659605 1.8979236 1.8979236 1.9313560 1.9313560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16554 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446526 -3.2446526 -3.2397163 -3.2397163 -3.2142327 -3.2142327 -1.9875778 -1.9875778 -1.9837868 -1.9837868 -1.9834793 -1.9834793 -1.9814678 -1.9814678 -1.9778563 -1.9778563 -1.9776997 -1.9776997 -1.9772741 -1.9772741 -1.9766525 -1.9766525 -1.9746695 -1.9746695 -1.9731109 -1.9731109 -0.3442860 -0.3442860 -0.1797532 -0.1797532 0.1843316 0.1843316 0.4206008 0.4206008 0.4702565 0.4702565 0.5393666 0.5393666 0.5397207 0.5397207 0.5663448 0.5663448 0.6100601 0.6100601 0.8087667 0.8087667 0.9318067 0.9318067 0.9402164 0.9402164 1.0397430 1.0397430 1.1156184 1.1156184 1.2842432 1.2842432 1.3304390 1.3304390 1.4915374 1.4915374 1.6257252 1.6257252 1.6507995 1.6507995 1.7663628 1.7663628 1.8978057 1.8978057 1.9316903 1.9316903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16667 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875740 -1.9875740 -1.9837818 -1.9837818 -1.9834742 -1.9834742 -1.9814584 -1.9814584 -1.9778540 -1.9778540 -1.9776948 -1.9776948 -1.9772740 -1.9772740 -1.9766494 -1.9766494 -1.9746655 -1.9746655 -1.9730868 -1.9730868 -0.3442159 -0.3442159 -0.1799396 -0.1799396 0.1846440 0.1846440 0.4204746 0.4204746 0.4703839 0.4703839 0.5393436 0.5393436 0.5397133 0.5397133 0.5661951 0.5661951 0.6100717 0.6100717 0.8083570 0.8083570 0.9320614 0.9320614 0.9402985 0.9402985 1.0396139 1.0396139 1.1154850 1.1154850 1.2843406 1.2843406 1.3310927 1.3310927 1.4914258 1.4914258 1.6259625 1.6259625 1.6500655 1.6500655 1.7667683 1.7667683 1.8976868 1.8976868 1.9320164 1.9320164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16779 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875740 -1.9875740 -1.9837818 -1.9837818 -1.9834743 -1.9834743 -1.9814583 -1.9814583 -1.9778537 -1.9778537 -1.9776949 -1.9776949 -1.9772740 -1.9772740 -1.9766493 -1.9766493 -1.9746652 -1.9746652 -1.9730872 -1.9730872 -0.3441455 -0.3441455 -0.1801268 -0.1801268 0.1849579 0.1849579 0.4203467 0.4203467 0.4705106 0.4705106 0.5393167 0.5393167 0.5397038 0.5397038 0.5660441 0.5660441 0.6100830 0.6100830 0.8079446 0.8079446 0.9323116 0.9323116 0.9403804 0.9403804 1.0394833 1.0394833 1.1153543 1.1153543 1.2844346 1.2844346 1.3317478 1.3317478 1.4913148 1.4913148 1.6262008 1.6262008 1.6493315 1.6493315 1.7671761 1.7671761 1.8975665 1.8975665 1.9323341 1.9323341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16892 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875740 -1.9875740 -1.9837819 -1.9837819 -1.9834744 -1.9834744 -1.9814582 -1.9814582 -1.9778535 -1.9778535 -1.9776951 -1.9776951 -1.9772739 -1.9772739 -1.9766491 -1.9766491 -1.9746649 -1.9746649 -1.9730875 -1.9730875 -0.3440747 -0.3440747 -0.1803147 -0.1803147 0.1852734 0.1852734 0.4202184 0.4202184 0.4706373 0.4706373 0.5392893 0.5392893 0.5396943 0.5396943 0.5658928 0.5658928 0.6100943 0.6100943 0.8075323 0.8075323 0.9325597 0.9325597 0.9404629 0.9404629 1.0393520 1.0393520 1.1152280 1.1152280 1.2845254 1.2845254 1.3324048 1.3324048 1.4912046 1.4912046 1.6264404 1.6264404 1.6485982 1.6485982 1.7675865 1.7675865 1.8974451 1.8974451 1.9326433 1.9326433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17005 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875739 -1.9875739 -1.9837819 -1.9837819 -1.9834746 -1.9834746 -1.9814582 -1.9814582 -1.9778532 -1.9778532 -1.9776953 -1.9776953 -1.9772739 -1.9772739 -1.9766490 -1.9766490 -1.9746646 -1.9746646 -1.9730879 -1.9730879 -0.3440035 -0.3440035 -0.1805033 -0.1805033 0.1855903 0.1855903 0.4200897 0.4200897 0.4707640 0.4707640 0.5392617 0.5392617 0.5396847 0.5396847 0.5657414 0.5657414 0.6101056 0.6101056 0.8071201 0.8071201 0.9328056 0.9328056 0.9405459 0.9405459 1.0392200 1.0392200 1.1151060 1.1151060 1.2846133 1.2846133 1.3330634 1.3330634 1.4910953 1.4910953 1.6266813 1.6266813 1.6478658 1.6478658 1.7679997 1.7679997 1.8973226 1.8973226 1.9329440 1.9329440 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17117 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875739 -1.9875739 -1.9837819 -1.9837819 -1.9834747 -1.9834747 -1.9814581 -1.9814581 -1.9778529 -1.9778529 -1.9776954 -1.9776954 -1.9772738 -1.9772738 -1.9766489 -1.9766489 -1.9746643 -1.9746643 -1.9730882 -1.9730882 -0.3439319 -0.3439319 -0.1806927 -0.1806927 0.1859086 0.1859086 0.4199607 0.4199607 0.4708907 0.4708907 0.5392336 0.5392336 0.5396751 0.5396751 0.5655899 0.5655899 0.6101170 0.6101170 0.8067080 0.8067080 0.9330493 0.9330493 0.9406294 0.9406294 1.0390873 1.0390873 1.1149886 1.1149886 1.2846981 1.2846981 1.3337235 1.3337235 1.4909870 1.4909870 1.6269235 1.6269235 1.6471343 1.6471343 1.7684154 1.7684154 1.8971988 1.8971988 1.9332360 1.9332360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17230 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875738 -1.9875738 -1.9837820 -1.9837820 -1.9834748 -1.9834748 -1.9814580 -1.9814580 -1.9778527 -1.9778527 -1.9776956 -1.9776956 -1.9772738 -1.9772738 -1.9766487 -1.9766487 -1.9746640 -1.9746640 -1.9730885 -1.9730885 -0.3438599 -0.3438599 -0.1808827 -0.1808827 0.1862285 0.1862285 0.4198312 0.4198312 0.4710173 0.4710173 0.5392052 0.5392052 0.5396654 0.5396654 0.5654383 0.5654383 0.6101284 0.6101284 0.8062959 0.8062959 0.9332908 0.9332908 0.9407135 0.9407135 1.0389539 1.0389539 1.1148755 1.1148755 1.2847802 1.2847802 1.3343849 1.3343849 1.4908796 1.4908796 1.6271670 1.6271670 1.6464037 1.6464037 1.7688338 1.7688338 1.8970738 1.8970738 1.9335194 1.9335194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17342 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875738 -1.9875738 -1.9837820 -1.9837820 -1.9834750 -1.9834750 -1.9814580 -1.9814580 -1.9778524 -1.9778524 -1.9776958 -1.9776958 -1.9772737 -1.9772737 -1.9766486 -1.9766486 -1.9746637 -1.9746637 -1.9730889 -1.9730889 -0.3437875 -0.3437875 -0.1810733 -0.1810733 0.1865498 0.1865498 0.4197014 0.4197014 0.4711438 0.4711438 0.5391765 0.5391765 0.5396557 0.5396557 0.5652866 0.5652866 0.6101398 0.6101398 0.8058839 0.8058839 0.9335301 0.9335301 0.9407980 0.9407980 1.0388199 1.0388199 1.1147670 1.1147670 1.2848595 1.2848595 1.3350475 1.3350475 1.4907732 1.4907732 1.6274118 1.6274118 1.6456741 1.6456741 1.7692548 1.7692548 1.8969477 1.8969477 1.9337940 1.9337940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17455 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875737 -1.9875737 -1.9837820 -1.9837820 -1.9834751 -1.9834751 -1.9814579 -1.9814579 -1.9778522 -1.9778522 -1.9776959 -1.9776959 -1.9772737 -1.9772737 -1.9766484 -1.9766484 -1.9746634 -1.9746634 -1.9730892 -1.9730892 -0.3437148 -0.3437148 -0.1812647 -0.1812647 0.1868725 0.1868725 0.4195712 0.4195712 0.4712703 0.4712703 0.5391473 0.5391473 0.5396460 0.5396460 0.5651348 0.5651348 0.6101513 0.6101513 0.8054720 0.8054720 0.9337671 0.9337671 0.9408831 0.9408831 1.0386851 1.0386851 1.1146629 1.1146629 1.2849362 1.2849362 1.3357111 1.3357111 1.4906679 1.4906679 1.6276578 1.6276578 1.6449456 1.6449456 1.7696783 1.7696783 1.8968204 1.8968204 1.9340598 1.9340598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17568 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875737 -1.9875737 -1.9837820 -1.9837820 -1.9834752 -1.9834752 -1.9814578 -1.9814578 -1.9778519 -1.9778519 -1.9776961 -1.9776961 -1.9772736 -1.9772736 -1.9766483 -1.9766483 -1.9746631 -1.9746631 -1.9730896 -1.9730896 -0.3436416 -0.3436416 -0.1814567 -0.1814567 0.1871967 0.1871967 0.4194406 0.4194406 0.4713968 0.4713968 0.5391178 0.5391178 0.5396363 0.5396363 0.5649830 0.5649830 0.6101628 0.6101628 0.8050602 0.8050602 0.9340020 0.9340020 0.9409688 0.9409688 1.0385496 1.0385496 1.1145634 1.1145634 1.2850103 1.2850103 1.3363754 1.3363754 1.4905636 1.4905636 1.6279052 1.6279052 1.6442181 1.6442181 1.7701044 1.7701044 1.8966918 1.8966918 1.9343167 1.9343167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17680 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142322 -3.2142322 -1.9875736 -1.9875736 -1.9837821 -1.9837821 -1.9834754 -1.9834754 -1.9814578 -1.9814578 -1.9778516 -1.9778516 -1.9776963 -1.9776963 -1.9772736 -1.9772736 -1.9766481 -1.9766481 -1.9746629 -1.9746629 -1.9730899 -1.9730899 -0.3435681 -0.3435681 -0.1816494 -0.1816494 0.1875223 0.1875223 0.4193096 0.4193096 0.4715231 0.4715231 0.5390879 0.5390879 0.5396265 0.5396265 0.5648311 0.5648311 0.6101744 0.6101744 0.8046486 0.8046486 0.9342345 0.9342345 0.9410549 0.9410549 1.0384135 1.0384135 1.1144683 1.1144683 1.2850820 1.2850820 1.3370404 1.3370404 1.4904606 1.4904606 1.6281537 1.6281537 1.6434918 1.6434918 1.7705329 1.7705329 1.8965621 1.8965621 1.9345647 1.9345647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17793 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875801 -1.9875801 -1.9838135 -1.9838135 -1.9834791 -1.9834791 -1.9814766 -1.9814766 -1.9778782 -1.9778782 -1.9777087 -1.9777087 -1.9772749 -1.9772749 -1.9766618 -1.9766618 -1.9746638 -1.9746638 -1.9731148 -1.9731148 -0.3434941 -0.3434941 -0.1818428 -0.1818428 0.1878493 0.1878493 0.4191778 0.4191778 0.4716490 0.4716490 0.5390566 0.5390566 0.5396147 0.5396147 0.5646774 0.5646774 0.6101781 0.6101781 0.8042368 0.8042368 0.9344638 0.9344638 0.9411404 0.9411404 1.0382767 1.0382767 1.1143777 1.1143777 1.2851512 1.2851512 1.3377058 1.3377058 1.4903581 1.4903581 1.6284018 1.6284018 1.6427656 1.6427656 1.7709633 1.7709633 1.8964297 1.8964297 1.9348037 1.9348037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17905 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875800 -1.9875800 -1.9838136 -1.9838136 -1.9834792 -1.9834792 -1.9814766 -1.9814766 -1.9778780 -1.9778780 -1.9777088 -1.9777088 -1.9772748 -1.9772748 -1.9766617 -1.9766617 -1.9746635 -1.9746635 -1.9731152 -1.9731152 -0.3434198 -0.3434198 -0.1820368 -0.1820368 0.1881777 0.1881777 0.4190461 0.4190461 0.4717751 0.4717751 0.5390259 0.5390259 0.5396049 0.5396049 0.5645255 0.5645255 0.6101897 0.6101897 0.8038254 0.8038254 0.9346918 0.9346918 0.9412276 0.9412276 1.0381392 1.0381392 1.1142918 1.1142918 1.2852183 1.2852183 1.3383716 1.3383716 1.4902575 1.4902575 1.6286529 1.6286529 1.6420417 1.6420417 1.7713968 1.7713968 1.8962975 1.8962975 1.9350336 1.9350336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18018 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875800 -1.9875800 -1.9838136 -1.9838136 -1.9834794 -1.9834794 -1.9814766 -1.9814766 -1.9778778 -1.9778778 -1.9777090 -1.9777090 -1.9772748 -1.9772748 -1.9766616 -1.9766616 -1.9746632 -1.9746632 -1.9731156 -1.9731156 -0.3433451 -0.3433451 -0.1822313 -0.1822313 0.1885075 0.1885075 0.4189139 0.4189139 0.4719012 0.4719012 0.5389948 0.5389948 0.5395950 0.5395950 0.5643736 0.5643736 0.6102013 0.6102013 0.8034141 0.8034141 0.9349175 0.9349175 0.9413153 0.9413153 1.0380010 1.0380010 1.1142104 1.1142104 1.2852831 1.2852831 1.3390376 1.3390376 1.4901581 1.4901581 1.6289052 1.6289052 1.6413192 1.6413192 1.7718328 1.7718328 1.8961642 1.8961642 1.9352544 1.9352544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18131 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875800 -1.9875800 -1.9838136 -1.9838136 -1.9834795 -1.9834795 -1.9814766 -1.9814766 -1.9778776 -1.9778776 -1.9777092 -1.9777092 -1.9772747 -1.9772747 -1.9766614 -1.9766614 -1.9746628 -1.9746628 -1.9731159 -1.9731159 -0.3432701 -0.3432701 -0.1824265 -0.1824265 0.1888387 0.1888387 0.4187813 0.4187813 0.4720272 0.4720272 0.5389634 0.5389634 0.5395851 0.5395851 0.5642218 0.5642218 0.6102130 0.6102130 0.8030029 0.8030029 0.9351409 0.9351409 0.9414036 0.9414036 1.0378622 1.0378622 1.1141336 1.1141336 1.2853457 1.2853457 1.3397037 1.3397037 1.4900601 1.4900601 1.6291587 1.6291587 1.6405979 1.6405979 1.7722711 1.7722711 1.8960295 1.8960295 1.9354660 1.9354660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18243 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875800 -1.9875800 -1.9838137 -1.9838137 -1.9834796 -1.9834796 -1.9814766 -1.9814766 -1.9778774 -1.9778774 -1.9777093 -1.9777093 -1.9772746 -1.9772746 -1.9766613 -1.9766613 -1.9746625 -1.9746625 -1.9731163 -1.9731163 -0.3431946 -0.3431946 -0.1826223 -0.1826223 0.1891712 0.1891712 0.4186484 0.4186484 0.4721530 0.4721530 0.5389315 0.5389315 0.5395752 0.5395752 0.5640700 0.5640700 0.6102247 0.6102247 0.8025919 0.8025919 0.9353620 0.9353620 0.9414924 0.9414924 1.0377227 1.0377227 1.1140613 1.1140613 1.2854063 1.2854063 1.3403696 1.3403696 1.4899635 1.4899635 1.6294135 1.6294135 1.6398781 1.6398781 1.7727119 1.7727119 1.8958937 1.8958937 1.9356685 1.9356685 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18356 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875799 -1.9875799 -1.9838137 -1.9838137 -1.9834798 -1.9834798 -1.9814766 -1.9814766 -1.9778772 -1.9778772 -1.9777095 -1.9777095 -1.9772746 -1.9772746 -1.9766612 -1.9766612 -1.9746622 -1.9746622 -1.9731167 -1.9731167 -0.3431188 -0.3431188 -0.1828187 -0.1828187 0.1895051 0.1895051 0.4185151 0.4185151 0.4722787 0.4722787 0.5388992 0.5388992 0.5395653 0.5395653 0.5639184 0.5639184 0.6102365 0.6102365 0.8021810 0.8021810 0.9355807 0.9355807 0.9415817 0.9415817 1.0375825 1.0375825 1.1139937 1.1139937 1.2854649 1.2854649 1.3410353 1.3410353 1.4898684 1.4898684 1.6296695 1.6296695 1.6391597 1.6391597 1.7731550 1.7731550 1.8957566 1.8957566 1.9358617 1.9358617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18468 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875799 -1.9875799 -1.9838138 -1.9838138 -1.9834799 -1.9834799 -1.9814766 -1.9814766 -1.9778770 -1.9778770 -1.9777096 -1.9777096 -1.9772745 -1.9772745 -1.9766611 -1.9766611 -1.9746619 -1.9746619 -1.9731171 -1.9731171 -0.3430426 -0.3430426 -0.1830157 -0.1830157 0.1898404 0.1898404 0.4183813 0.4183813 0.4724043 0.4724043 0.5388665 0.5388665 0.5395553 0.5395553 0.5637668 0.5637668 0.6102482 0.6102482 0.8017703 0.8017703 0.9357972 0.9357972 0.9416715 0.9416715 1.0374417 1.0374417 1.1139307 1.1139307 1.2855215 1.2855215 1.3417006 1.3417006 1.4897747 1.4897747 1.6299267 1.6299267 1.6384428 1.6384428 1.7736004 1.7736004 1.8956183 1.8956183 1.9360457 1.9360457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18581 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875798 -1.9875798 -1.9838138 -1.9838138 -1.9834800 -1.9834800 -1.9814766 -1.9814766 -1.9778768 -1.9778768 -1.9777098 -1.9777098 -1.9772745 -1.9772745 -1.9766610 -1.9766610 -1.9746616 -1.9746616 -1.9731174 -1.9731174 -0.3429660 -0.3429660 -0.1832133 -0.1832133 0.1901770 0.1901770 0.4182472 0.4182472 0.4725297 0.4725297 0.5388334 0.5388334 0.5395453 0.5395453 0.5636153 0.5636153 0.6102601 0.6102601 0.8013597 0.8013597 0.9360112 0.9360112 0.9417618 0.9417618 1.0373002 1.0373002 1.1138723 1.1138723 1.2855763 1.2855763 1.3423653 1.3423653 1.4896826 1.4896826 1.6301851 1.6301851 1.6377274 1.6377274 1.7740482 1.7740482 1.8954788 1.8954788 1.9362203 1.9362203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18694 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875798 -1.9875798 -1.9838138 -1.9838138 -1.9834801 -1.9834801 -1.9814766 -1.9814766 -1.9778766 -1.9778766 -1.9777099 -1.9777099 -1.9772744 -1.9772744 -1.9766609 -1.9766609 -1.9746612 -1.9746612 -1.9731178 -1.9731178 -0.3428891 -0.3428891 -0.1834114 -0.1834114 0.1905149 0.1905149 0.4181127 0.4181127 0.4726549 0.4726549 0.5387999 0.5387999 0.5395352 0.5395352 0.5634639 0.5634639 0.6102719 0.6102719 0.8009493 0.8009493 0.9362230 0.9362230 0.9418527 0.9418527 1.0371581 1.0371581 1.1138185 1.1138185 1.2856293 1.2856293 1.3430293 1.3430293 1.4895921 1.4895921 1.6304447 1.6304447 1.6370135 1.6370135 1.7744983 1.7744983 1.8953380 1.8953380 1.9363857 1.9363857 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18806 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875798 -1.9875798 -1.9838139 -1.9838139 -1.9834803 -1.9834803 -1.9814766 -1.9814766 -1.9778764 -1.9778764 -1.9777101 -1.9777101 -1.9772743 -1.9772743 -1.9766607 -1.9766607 -1.9746609 -1.9746609 -1.9731182 -1.9731182 -0.3428118 -0.3428118 -0.1836101 -0.1836101 0.1908541 0.1908541 0.4179778 0.4179778 0.4727800 0.4727800 0.5387660 0.5387660 0.5395252 0.5395252 0.5633127 0.5633127 0.6102838 0.6102838 0.8005391 0.8005391 0.9364323 0.9364323 0.9419441 0.9419441 1.0370153 1.0370153 1.1137694 1.1137694 1.2856805 1.2856805 1.3436924 1.3436924 1.4895033 1.4895033 1.6307055 1.6307055 1.6363014 1.6363014 1.7749506 1.7749506 1.8951960 1.8951960 1.9365417 1.9365417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18919 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875797 -1.9875797 -1.9838139 -1.9838139 -1.9834804 -1.9834804 -1.9814766 -1.9814766 -1.9778762 -1.9778762 -1.9777103 -1.9777103 -1.9772742 -1.9772742 -1.9766606 -1.9766606 -1.9746606 -1.9746606 -1.9731186 -1.9731186 -0.3427341 -0.3427341 -0.1838094 -0.1838094 0.1911946 0.1911946 0.4178425 0.4178425 0.4729049 0.4729049 0.5387317 0.5387317 0.5395151 0.5395151 0.5631617 0.5631617 0.6102957 0.6102957 0.8001291 0.8001291 0.9366393 0.9366393 0.9420360 0.9420360 1.0368718 1.0368718 1.1137249 1.1137249 1.2857300 1.2857300 1.3443546 1.3443546 1.4894162 1.4894162 1.6309675 1.6309675 1.6355909 1.6355909 1.7754052 1.7754052 1.8950527 1.8950527 1.9366884 1.9366884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19032 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875797 -1.9875797 -1.9838140 -1.9838140 -1.9834805 -1.9834805 -1.9814766 -1.9814766 -1.9778760 -1.9778760 -1.9777104 -1.9777104 -1.9772742 -1.9772742 -1.9766605 -1.9766605 -1.9746603 -1.9746603 -1.9731189 -1.9731189 -0.3426561 -0.3426561 -0.1840092 -0.1840092 0.1915365 0.1915365 0.4177068 0.4177068 0.4730296 0.4730296 0.5386969 0.5386969 0.5395050 0.5395050 0.5630108 0.5630108 0.6103076 0.6103076 0.7997192 0.7997192 0.9368440 0.9368440 0.9421284 0.9421284 1.0367278 1.0367278 1.1136851 1.1136851 1.2857779 1.2857779 1.3450156 1.3450156 1.4893308 1.4893308 1.6312307 1.6312307 1.6348821 1.6348821 1.7758620 1.7758620 1.8949081 1.8949081 1.9368256 1.9368256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19144 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875797 -1.9875797 -1.9838140 -1.9838140 -1.9834807 -1.9834807 -1.9814766 -1.9814766 -1.9778758 -1.9778758 -1.9777106 -1.9777106 -1.9772741 -1.9772741 -1.9766604 -1.9766604 -1.9746599 -1.9746599 -1.9731193 -1.9731193 -0.3425777 -0.3425777 -0.1842095 -0.1842095 0.1918796 0.1918796 0.4175707 0.4175707 0.4731542 0.4731542 0.5386617 0.5386617 0.5394948 0.5394948 0.5628602 0.5628602 0.6103196 0.6103196 0.7993095 0.7993095 0.9370462 0.9370462 0.9422214 0.9422214 1.0365830 1.0365830 1.1136499 1.1136499 1.2858242 1.2858242 1.3456753 1.3456753 1.4892473 1.4892473 1.6314950 1.6314950 1.6341750 1.6341750 1.7763211 1.7763211 1.8947623 1.8947623 1.9369535 1.9369535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19257 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875796 -1.9875796 -1.9838140 -1.9838140 -1.9834808 -1.9834808 -1.9814766 -1.9814766 -1.9778755 -1.9778755 -1.9777107 -1.9777107 -1.9772740 -1.9772740 -1.9766603 -1.9766603 -1.9746596 -1.9746596 -1.9731197 -1.9731197 -0.3424990 -0.3424990 -0.1844104 -0.1844104 0.1922240 0.1922240 0.4174342 0.4174342 0.4732785 0.4732785 0.5386261 0.5386261 0.5394847 0.5394847 0.5627098 0.5627098 0.6103316 0.6103316 0.7989001 0.7989001 0.9372460 0.9372460 0.9423148 0.9423148 1.0364377 1.0364377 1.1136194 1.1136194 1.2858690 1.2858690 1.3463337 1.3463337 1.4891657 1.4891657 1.6317605 1.6317605 1.6334698 1.6334698 1.7767823 1.7767823 1.8946153 1.8946153 1.9370720 1.9370720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19369 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875796 -1.9875796 -1.9838141 -1.9838141 -1.9834809 -1.9834809 -1.9814766 -1.9814766 -1.9778753 -1.9778753 -1.9777109 -1.9777109 -1.9772740 -1.9772740 -1.9766601 -1.9766601 -1.9746593 -1.9746593 -1.9731201 -1.9731201 -0.3424198 -0.3424198 -0.1846118 -0.1846118 0.1925696 0.1925696 0.4172973 0.4172973 0.4734026 0.4734026 0.5385900 0.5385900 0.5394745 0.5394745 0.5625596 0.5625596 0.6103437 0.6103437 0.7984908 0.7984908 0.9374435 0.9374435 0.9424088 0.9424088 1.0362917 1.0362917 1.1135936 1.1135936 1.2859122 1.2859122 1.3469905 1.3469905 1.4890860 1.4890860 1.6320272 1.6320272 1.6327665 1.6327665 1.7772457 1.7772457 1.8944669 1.8944669 1.9371812 1.9371812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19482 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875796 -1.9875796 -1.9838141 -1.9838141 -1.9834810 -1.9834810 -1.9814766 -1.9814766 -1.9778751 -1.9778751 -1.9777111 -1.9777111 -1.9772739 -1.9772739 -1.9766600 -1.9766600 -1.9746589 -1.9746589 -1.9731204 -1.9731204 -0.3423404 -0.3423404 -0.1848137 -0.1848137 0.1929165 0.1929165 0.4171599 0.4171599 0.4735265 0.4735265 0.5385536 0.5385536 0.5394643 0.5394643 0.5624097 0.5624097 0.6103557 0.6103557 0.7980818 0.7980818 0.9376386 0.9376386 0.9425033 0.9425033 1.0361451 1.0361451 1.1135725 1.1135725 1.2859541 1.2859541 1.3476456 1.3476456 1.4890084 1.4890084 1.6320650 1.6320650 1.6322950 1.6322950 1.7777112 1.7777112 1.8943173 1.8943173 1.9372809 1.9372809 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19595 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875795 -1.9875795 -1.9838141 -1.9838141 -1.9834812 -1.9834812 -1.9814766 -1.9814766 -1.9778749 -1.9778749 -1.9777112 -1.9777112 -1.9772738 -1.9772738 -1.9766599 -1.9766599 -1.9746586 -1.9746586 -1.9731208 -1.9731208 -0.3422606 -0.3422606 -0.1850161 -0.1850161 0.1932647 0.1932647 0.4170222 0.4170222 0.4736501 0.4736501 0.5385166 0.5385166 0.5394540 0.5394540 0.5622601 0.5622601 0.6103678 0.6103678 0.7976729 0.7976729 0.9378312 0.9378312 0.9425983 0.9425983 1.0359978 1.0359978 1.1135560 1.1135560 1.2859945 1.2859945 1.3482989 1.3482989 1.4889328 1.4889328 1.6313655 1.6313655 1.6325640 1.6325640 1.7781788 1.7781788 1.8941665 1.8941665 1.9373712 1.9373712 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19707 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875795 -1.9875795 -1.9838142 -1.9838142 -1.9834813 -1.9834813 -1.9814766 -1.9814766 -1.9778747 -1.9778747 -1.9777114 -1.9777114 -1.9772737 -1.9772737 -1.9766598 -1.9766598 -1.9746583 -1.9746583 -1.9731212 -1.9731212 -0.3421804 -0.3421804 -0.1852190 -0.1852190 0.1936140 0.1936140 0.4168841 0.4168841 0.4737735 0.4737735 0.5384793 0.5384793 0.5394438 0.5394438 0.5621108 0.5621108 0.6103799 0.6103799 0.7972643 0.7972643 0.9380214 0.9380214 0.9426938 0.9426938 1.0358500 1.0358500 1.1135443 1.1135443 1.2860336 1.2860336 1.3489503 1.3489503 1.4888593 1.4888593 1.6306680 1.6306680 1.6328341 1.6328341 1.7786485 1.7786485 1.8940143 1.8940143 1.9374522 1.9374522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19820 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875794 -1.9875794 -1.9838142 -1.9838142 -1.9834814 -1.9834814 -1.9814766 -1.9814766 -1.9778745 -1.9778745 -1.9777115 -1.9777115 -1.9772737 -1.9772737 -1.9766596 -1.9766596 -1.9746579 -1.9746579 -1.9731216 -1.9731216 -0.3420999 -0.3420999 -0.1854224 -0.1854224 0.1939646 0.1939646 0.4167456 0.4167456 0.4738967 0.4738967 0.5384414 0.5384414 0.5394335 0.5394335 0.5619618 0.5619618 0.6103920 0.6103920 0.7968560 0.7968560 0.9382093 0.9382093 0.9427899 0.9427899 1.0357015 1.0357015 1.1135372 1.1135372 1.2860713 1.2860713 1.3495996 1.3495996 1.4887881 1.4887881 1.6299725 1.6299725 1.6331053 1.6331053 1.7791204 1.7791204 1.8938609 1.8938609 1.9375238 1.9375238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19932 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875794 -1.9875794 -1.9838143 -1.9838143 -1.9834815 -1.9834815 -1.9814765 -1.9814765 -1.9778742 -1.9778742 -1.9777117 -1.9777117 -1.9772736 -1.9772736 -1.9766595 -1.9766595 -1.9746576 -1.9746576 -1.9731219 -1.9731219 -0.3420190 -0.3420190 -0.1856262 -0.1856262 0.1943164 0.1943164 0.4166067 0.4166067 0.4740196 0.4740196 0.5384032 0.5384032 0.5394232 0.5394232 0.5618131 0.5618131 0.6104042 0.6104042 0.7964478 0.7964478 0.9383947 0.9383947 0.9428865 0.9428865 1.0355524 1.0355524 1.1135348 1.1135348 1.2861078 1.2861078 1.3502466 1.3502466 1.4887191 1.4887191 1.6292791 1.6292791 1.6333777 1.6333777 1.7795942 1.7795942 1.8937062 1.8937062 1.9375860 1.9375860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20045 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875793 -1.9875793 -1.9838143 -1.9838143 -1.9834817 -1.9834817 -1.9814765 -1.9814765 -1.9778740 -1.9778740 -1.9777119 -1.9777119 -1.9772735 -1.9772735 -1.9766594 -1.9766594 -1.9746572 -1.9746572 -1.9731223 -1.9731223 -0.3419378 -0.3419378 -0.1858305 -0.1858305 0.1946694 0.1946694 0.4164673 0.4164673 0.4741422 0.4741422 0.5383645 0.5383645 0.5394129 0.5394129 0.5616648 0.5616648 0.6104164 0.6104164 0.7960400 0.7960400 0.9385777 0.9385777 0.9429835 0.9429835 1.0354026 1.0354026 1.1135371 1.1135371 1.2861431 1.2861431 1.3508913 1.3508913 1.4886525 1.4886525 1.6285878 1.6285878 1.6336512 1.6336512 1.7800701 1.7800701 1.8935503 1.8935503 1.9376389 1.9376389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20158 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875793 -1.9875793 -1.9838143 -1.9838143 -1.9834818 -1.9834818 -1.9814765 -1.9814765 -1.9778738 -1.9778738 -1.9777120 -1.9777120 -1.9772734 -1.9772734 -1.9766593 -1.9766593 -1.9746569 -1.9746569 -1.9731227 -1.9731227 -0.3418563 -0.3418563 -0.1860353 -0.1860353 0.1950235 0.1950235 0.4163276 0.4163276 0.4742645 0.4742645 0.5383253 0.5383253 0.5394026 0.5394026 0.5615168 0.5615168 0.6104286 0.6104286 0.7956323 0.7956323 0.9387583 0.9387583 0.9430811 0.9430811 1.0352523 1.0352523 1.1135441 1.1135441 1.2861772 1.2861772 1.3515335 1.3515335 1.4885882 1.4885882 1.6278987 1.6278987 1.6339257 1.6339257 1.7805481 1.7805481 1.8933930 1.8933930 1.9376825 1.9376825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20270 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875793 -1.9875793 -1.9838144 -1.9838144 -1.9834819 -1.9834819 -1.9814765 -1.9814765 -1.9778736 -1.9778736 -1.9777122 -1.9777122 -1.9772734 -1.9772734 -1.9766591 -1.9766591 -1.9746565 -1.9746565 -1.9731231 -1.9731231 -0.3417744 -0.3417744 -0.1862405 -0.1862405 0.1953789 0.1953789 0.4161874 0.4161874 0.4743866 0.4743866 0.5382857 0.5382857 0.5393922 0.5393922 0.5613693 0.5613693 0.6104408 0.6104408 0.7952250 0.7952250 0.9389364 0.9389364 0.9431792 0.9431792 1.0351014 1.0351014 1.1135558 1.1135558 1.2862101 1.2862101 1.3521731 1.3521731 1.4885264 1.4885264 1.6272118 1.6272118 1.6342014 1.6342014 1.7810280 1.7810280 1.8932345 1.8932345 1.9377168 1.9377168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20383 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875792 -1.9875792 -1.9838144 -1.9838144 -1.9834820 -1.9834820 -1.9814765 -1.9814765 -1.9778733 -1.9778733 -1.9777123 -1.9777123 -1.9772733 -1.9772733 -1.9766590 -1.9766590 -1.9746562 -1.9746562 -1.9731235 -1.9731235 -0.3416922 -0.3416922 -0.1864462 -0.1864462 0.1957354 0.1957354 0.4160468 0.4160468 0.4745083 0.4745083 0.5382456 0.5382456 0.5393819 0.5393819 0.5612222 0.5612222 0.6104531 0.6104531 0.7948179 0.7948179 0.9391121 0.9391121 0.9432778 0.9432778 1.0349498 1.0349498 1.1135722 1.1135722 1.2862418 1.2862418 1.3528100 1.3528100 1.4884672 1.4884672 1.6265272 1.6265272 1.6344782 1.6344782 1.7815099 1.7815099 1.8930746 1.8930746 1.9377418 1.9377418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20495 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875792 -1.9875792 -1.9838144 -1.9838144 -1.9834822 -1.9834822 -1.9814765 -1.9814765 -1.9778731 -1.9778731 -1.9777125 -1.9777125 -1.9772732 -1.9772732 -1.9766589 -1.9766589 -1.9746558 -1.9746558 -1.9731238 -1.9731238 -0.3416096 -0.3416096 -0.1866523 -0.1866523 0.1960930 0.1960930 0.4159058 0.4159058 0.4746297 0.4746297 0.5382051 0.5382051 0.5393715 0.5393715 0.5610755 0.5610755 0.6104654 0.6104654 0.7944110 0.7944110 0.9392854 0.9392854 0.9433770 0.9433770 1.0347977 1.0347977 1.1135933 1.1135933 1.2862725 1.2862725 1.3534439 1.3534439 1.4884105 1.4884105 1.6258449 1.6258449 1.6347561 1.6347561 1.7819938 1.7819938 1.8929135 1.8929135 1.9377576 1.9377576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20608 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875791 -1.9875791 -1.9838145 -1.9838145 -1.9834823 -1.9834823 -1.9814765 -1.9814765 -1.9778729 -1.9778729 -1.9777127 -1.9777127 -1.9772731 -1.9772731 -1.9766588 -1.9766588 -1.9746555 -1.9746555 -1.9731242 -1.9731242 -0.3415267 -0.3415267 -0.1868588 -0.1868588 0.1964518 0.1964518 0.4157644 0.4157644 0.4747508 0.4747508 0.5381641 0.5381641 0.5393611 0.5393611 0.5609292 0.5609292 0.6104777 0.6104777 0.7940045 0.7940045 0.9394563 0.9394563 0.9434766 0.9434766 1.0346449 1.0346449 1.1136190 1.1136190 1.2863021 1.2863021 1.3540749 1.3540749 1.4883565 1.4883565 1.6251649 1.6251649 1.6350350 1.6350350 1.7824796 1.7824796 1.8927511 1.8927511 1.9377642 1.9377642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20721 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875791 -1.9875791 -1.9838145 -1.9838145 -1.9834824 -1.9834824 -1.9814765 -1.9814765 -1.9778727 -1.9778727 -1.9777128 -1.9777128 -1.9772731 -1.9772731 -1.9766586 -1.9766586 -1.9746551 -1.9746551 -1.9731246 -1.9731246 -0.3414435 -0.3414435 -0.1870657 -0.1870657 0.1968117 0.1968117 0.4156226 0.4156226 0.4748716 0.4748716 0.5381227 0.5381227 0.5393506 0.5393506 0.5607834 0.5607834 0.6104900 0.6104900 0.7935982 0.7935982 0.9396248 0.9396248 0.9435768 0.9435768 1.0344916 1.0344916 1.1136495 1.1136495 1.2863307 1.2863307 1.3547026 1.3547026 1.4883053 1.4883053 1.6244873 1.6244873 1.6353151 1.6353151 1.7829673 1.7829673 1.8925874 1.8925874 1.9377616 1.9377616 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20833 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875790 -1.9875790 -1.9838145 -1.9838145 -1.9834825 -1.9834825 -1.9814765 -1.9814765 -1.9778724 -1.9778724 -1.9777130 -1.9777130 -1.9772730 -1.9772730 -1.9766585 -1.9766585 -1.9746548 -1.9746548 -1.9731250 -1.9731250 -0.3413600 -0.3413600 -0.1872730 -0.1872730 0.1971728 0.1971728 0.4154803 0.4154803 0.4749921 0.4749921 0.5380808 0.5380808 0.5393402 0.5393402 0.5606381 0.5606381 0.6105023 0.6105023 0.7931922 0.7931922 0.9397908 0.9397908 0.9436774 0.9436774 1.0343377 1.0343377 1.1136846 1.1136846 1.2863583 1.2863583 1.3553271 1.3553271 1.4882569 1.4882569 1.6238122 1.6238122 1.6355961 1.6355961 1.7834569 1.7834569 1.8924224 1.8924224 1.9377499 1.9377499 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20946 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875790 -1.9875790 -1.9838146 -1.9838146 -1.9834827 -1.9834827 -1.9814765 -1.9814765 -1.9778722 -1.9778722 -1.9777131 -1.9777131 -1.9772729 -1.9772729 -1.9766584 -1.9766584 -1.9746544 -1.9746544 -1.9731254 -1.9731254 -0.3412761 -0.3412761 -0.1874807 -0.1874807 0.1975349 0.1975349 0.4153377 0.4153377 0.4751122 0.4751122 0.5380384 0.5380384 0.5393298 0.5393298 0.5604933 0.5604933 0.6105147 0.6105147 0.7927866 0.7927866 0.9399544 0.9399544 0.9437786 0.9437786 1.0341831 1.0341831 1.1137244 1.1137244 1.2863849 1.2863849 1.3559482 1.3559482 1.4882113 1.4882113 1.6231395 1.6231395 1.6358783 1.6358783 1.7839484 1.7839484 1.8922561 1.8922561 1.9377291 1.9377291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21059 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875789 -1.9875789 -1.9838146 -1.9838146 -1.9834828 -1.9834828 -1.9814765 -1.9814765 -1.9778720 -1.9778720 -1.9777133 -1.9777133 -1.9772728 -1.9772728 -1.9766582 -1.9766582 -1.9746541 -1.9746541 -1.9731258 -1.9731258 -0.3411919 -0.3411919 -0.1876888 -0.1876888 0.1978982 0.1978982 0.4151946 0.4151946 0.4752319 0.4752319 0.5379956 0.5379956 0.5393193 0.5393193 0.5603491 0.5603491 0.6105271 0.6105271 0.7923812 0.7923812 0.9401156 0.9401156 0.9438803 0.9438803 1.0340280 1.0340280 1.1137689 1.1137689 1.2864106 1.2864106 1.3565658 1.3565658 1.4881687 1.4881687 1.6224694 1.6224694 1.6361615 1.6361615 1.7844417 1.7844417 1.8920885 1.8920885 1.9376993 1.9376993 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21171 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875789 -1.9875789 -1.9838146 -1.9838146 -1.9834829 -1.9834829 -1.9814764 -1.9814764 -1.9778717 -1.9778717 -1.9777135 -1.9777135 -1.9772727 -1.9772727 -1.9766581 -1.9766581 -1.9746537 -1.9746537 -1.9731261 -1.9731261 -0.3411074 -0.3411074 -0.1878973 -0.1878973 0.1982625 0.1982625 0.4150510 0.4150510 0.4753513 0.4753513 0.5379523 0.5379523 0.5393088 0.5393088 0.5602053 0.5602053 0.6105395 0.6105395 0.7919761 0.7919761 0.9402743 0.9402743 0.9439825 0.9439825 1.0338724 1.0338724 1.1138181 1.1138181 1.2864353 1.2864353 1.3571796 1.3571796 1.4881291 1.4881291 1.6218019 1.6218019 1.6364457 1.6364457 1.7849369 1.7849369 1.8919196 1.8919196 1.9376604 1.9376604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21284 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875788 -1.9875788 -1.9838147 -1.9838147 -1.9834830 -1.9834830 -1.9814764 -1.9814764 -1.9778715 -1.9778715 -1.9777136 -1.9777136 -1.9772726 -1.9772726 -1.9766580 -1.9766580 -1.9746533 -1.9746533 -1.9731265 -1.9731265 -0.3410226 -0.3410226 -0.1881061 -0.1881061 0.1986279 0.1986279 0.4149071 0.4149071 0.4754702 0.4754702 0.5379085 0.5379085 0.5392983 0.5392983 0.5600621 0.5600621 0.6105519 0.6105519 0.7915714 0.7915714 0.9404307 0.9404307 0.9440852 0.9440852 1.0337161 1.0337161 1.1138719 1.1138719 1.2864591 1.2864591 1.3577896 1.3577896 1.4880926 1.4880926 1.6211369 1.6211369 1.6367310 1.6367310 1.7854339 1.7854339 1.8917494 1.8917494 1.9376126 1.9376126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21396 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875788 -1.9875788 -1.9838147 -1.9838147 -1.9834832 -1.9834832 -1.9814764 -1.9814764 -1.9778713 -1.9778713 -1.9777138 -1.9777138 -1.9772726 -1.9772726 -1.9766578 -1.9766578 -1.9746530 -1.9746530 -1.9731269 -1.9731269 -0.3409374 -0.3409374 -0.1883153 -0.1883153 0.1989943 0.1989943 0.4147627 0.4147627 0.4755888 0.4755888 0.5378643 0.5378643 0.5392878 0.5392878 0.5599195 0.5599195 0.6105643 0.6105643 0.7911670 0.7911670 0.9405846 0.9405846 0.9441884 0.9441884 1.0335593 1.0335593 1.1139304 1.1139304 1.2864821 1.2864821 1.3583957 1.3583957 1.4880593 1.4880593 1.6204747 1.6204747 1.6370172 1.6370172 1.7859327 1.7859327 1.8915779 1.8915779 1.9375559 1.9375559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21509 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875787 -1.9875787 -1.9838147 -1.9838147 -1.9834833 -1.9834833 -1.9814764 -1.9814764 -1.9778710 -1.9778710 -1.9777139 -1.9777139 -1.9772725 -1.9772725 -1.9766577 -1.9766577 -1.9746526 -1.9746526 -1.9731273 -1.9731273 -0.3408520 -0.3408520 -0.1885248 -0.1885248 0.1993618 0.1993618 0.4146179 0.4146179 0.4757070 0.4757070 0.5378196 0.5378196 0.5392773 0.5392773 0.5597775 0.5597775 0.6105768 0.6105768 0.7907630 0.7907630 0.9407361 0.9407361 0.9442921 0.9442921 1.0334019 1.0334019 1.1139935 1.1139935 1.2865042 1.2865042 1.3589978 1.3589978 1.4880293 1.4880293 1.6198151 1.6198151 1.6373045 1.6373045 1.7864333 1.7864333 1.8914051 1.8914051 1.9374904 1.9374904 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21622 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875787 -1.9875787 -1.9838147 -1.9838147 -1.9834834 -1.9834834 -1.9814764 -1.9814764 -1.9778708 -1.9778708 -1.9777141 -1.9777141 -1.9772724 -1.9772724 -1.9766576 -1.9766576 -1.9746522 -1.9746522 -1.9731277 -1.9731277 -0.3407662 -0.3407662 -0.1887347 -0.1887347 0.1997303 0.1997303 0.4144727 0.4144727 0.4758248 0.4758248 0.5377744 0.5377744 0.5392667 0.5392667 0.5596361 0.5596361 0.6105893 0.6105893 0.7903592 0.7903592 0.9408852 0.9408852 0.9443963 0.9443963 1.0332439 1.0332439 1.1140612 1.1140612 1.2865255 1.2865255 1.3595956 1.3595956 1.4880026 1.4880026 1.6191583 1.6191583 1.6375929 1.6375929 1.7869356 1.7869356 1.8912310 1.8912310 1.9374160 1.9374160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21734 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875786 -1.9875786 -1.9838148 -1.9838148 -1.9834835 -1.9834835 -1.9814764 -1.9814764 -1.9778706 -1.9778706 -1.9777143 -1.9777143 -1.9772723 -1.9772723 -1.9766574 -1.9766574 -1.9746519 -1.9746519 -1.9731281 -1.9731281 -0.3406801 -0.3406801 -0.1889449 -0.1889449 0.2000999 0.2000999 0.4143270 0.4143270 0.4759422 0.4759422 0.5377288 0.5377288 0.5392562 0.5392562 0.5594954 0.5594954 0.6106017 0.6106017 0.7899559 0.7899559 0.9410320 0.9410320 0.9445010 0.9445010 1.0330854 1.0330854 1.1141336 1.1141336 1.2865460 1.2865460 1.3601890 1.3601890 1.4879792 1.4879792 1.6185043 1.6185043 1.6378822 1.6378822 1.7874397 1.7874397 1.8910556 1.8910556 1.9373330 1.9373330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21847 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875786 -1.9875786 -1.9838148 -1.9838148 -1.9834837 -1.9834837 -1.9814764 -1.9814764 -1.9778703 -1.9778703 -1.9777144 -1.9777144 -1.9772722 -1.9772722 -1.9766573 -1.9766573 -1.9746515 -1.9746515 -1.9731284 -1.9731284 -0.3405938 -0.3405938 -0.1891554 -0.1891554 0.2004705 0.2004705 0.4141809 0.4141809 0.4760591 0.4760591 0.5376827 0.5376827 0.5392456 0.5392456 0.5593552 0.5593552 0.6106142 0.6106142 0.7895529 0.7895529 0.9411763 0.9411763 0.9446062 0.9446062 1.0329263 1.0329263 1.1142106 1.1142106 1.2865657 1.2865657 1.3607780 1.3607780 1.4879594 1.4879594 1.6178532 1.6178532 1.6381725 1.6381725 1.7879455 1.7879455 1.8908788 1.8908788 1.9372412 1.9372412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21959 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875785 -1.9875785 -1.9838148 -1.9838148 -1.9834838 -1.9834838 -1.9814763 -1.9814763 -1.9778701 -1.9778701 -1.9777146 -1.9777146 -1.9772721 -1.9772721 -1.9766572 -1.9766572 -1.9746511 -1.9746511 -1.9731288 -1.9731288 -0.3405071 -0.3405071 -0.1893663 -0.1893663 0.2008420 0.2008420 0.4140343 0.4140343 0.4761756 0.4761756 0.5376362 0.5376362 0.5392350 0.5392350 0.5592158 0.5592158 0.6106267 0.6106267 0.7891502 0.7891502 0.9413182 0.9413182 0.9447120 0.9447120 1.0327666 1.0327666 1.1142922 1.1142922 1.2865846 1.2865846 1.3613624 1.3613624 1.4879431 1.4879431 1.6172049 1.6172049 1.6384638 1.6384638 1.7884529 1.7884529 1.8907008 1.8907008 1.9371407 1.9371407 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22072 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875785 -1.9875785 -1.9838149 -1.9838149 -1.9834839 -1.9834839 -1.9814763 -1.9814763 -1.9778698 -1.9778698 -1.9777147 -1.9777147 -1.9772720 -1.9772720 -1.9766570 -1.9766570 -1.9746508 -1.9746508 -1.9731292 -1.9731292 -0.3404201 -0.3404201 -0.1895774 -0.1895774 0.2012146 0.2012146 0.4138873 0.4138873 0.4762916 0.4762916 0.5375892 0.5375892 0.5392245 0.5392245 0.5590770 0.5590770 0.6106393 0.6106393 0.7887479 0.7887479 0.9414577 0.9414577 0.9448182 0.9448182 1.0326064 1.0326064 1.1143784 1.1143784 1.2866028 1.2866028 1.3619421 1.3619421 1.4879304 1.4879304 1.6165596 1.6165596 1.6387560 1.6387560 1.7889621 1.7889621 1.8905215 1.8905215 1.9370318 1.9370318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22185 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875784 -1.9875784 -1.9838149 -1.9838149 -1.9834840 -1.9834840 -1.9814763 -1.9814763 -1.9778696 -1.9778696 -1.9777149 -1.9777149 -1.9772719 -1.9772719 -1.9766569 -1.9766569 -1.9746504 -1.9746504 -1.9731296 -1.9731296 -0.3403328 -0.3403328 -0.1897889 -0.1897889 0.2015882 0.2015882 0.4137399 0.4137399 0.4764072 0.4764072 0.5375417 0.5375417 0.5392139 0.5392139 0.5589389 0.5589389 0.6106518 0.6106518 0.7883460 0.7883460 0.9415949 0.9415949 0.9449249 0.9449249 1.0324457 1.0324457 1.1144692 1.1144692 1.2866203 1.2866203 1.3625169 1.3625169 1.4879214 1.4879214 1.6159173 1.6159173 1.6390493 1.6390493 1.7894730 1.7894730 1.8903409 1.8903409 1.9369143 1.9369143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22297 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875784 -1.9875784 -1.9838149 -1.9838149 -1.9834841 -1.9834841 -1.9814763 -1.9814763 -1.9778694 -1.9778694 -1.9777150 -1.9777150 -1.9772719 -1.9772719 -1.9766568 -1.9766568 -1.9746500 -1.9746500 -1.9731300 -1.9731300 -0.3402452 -0.3402452 -0.1900006 -0.1900006 0.2019627 0.2019627 0.4135920 0.4135920 0.4765223 0.4765223 0.5374937 0.5374937 0.5392033 0.5392033 0.5588015 0.5588015 0.6106643 0.6106643 0.7879445 0.7879445 0.9417297 0.9417297 0.9450322 0.9450322 1.0322844 1.0322844 1.1145646 1.1145646 1.2866370 1.2866370 1.3630867 1.3630867 1.4879162 1.4879162 1.6152780 1.6152780 1.6393434 1.6393434 1.7899854 1.7899854 1.8901589 1.8901589 1.9367883 1.9367883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8428.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22410 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142324 -3.2142324 -1.9875783 -1.9875783 -1.9838149 -1.9838149 -1.9834843 -1.9834843 -1.9814763 -1.9814763 -1.9778691 -1.9778691 -1.9777152 -1.9777152 -1.9772718 -1.9772718 -1.9766566 -1.9766566 -1.9746497 -1.9746497 -1.9731304 -1.9731304 -0.3401574 -0.3401574 -0.1902126 -0.1902126 0.2023382 0.2023382 0.4134436 0.4134436 0.4766369 0.4766369 0.5374453 0.5374453 0.5391927 0.5391927 0.5586648 0.5586648 0.6106769 0.6106769 0.7875434 0.7875434 0.9418622 0.9418622 0.9451399 0.9451399 1.0321226 1.0321226 1.1146646 1.1146646 1.2866531 1.2866531 1.3636513 1.3636513 1.4879149 1.4879149 1.6146418 1.6146418 1.6396386 1.6396386 1.7904995 1.7904995 1.8899757 1.8899757 1.9366539 1.9366539 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22523 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142324 -3.2142324 -1.9875783 -1.9875783 -1.9838150 -1.9838150 -1.9834844 -1.9834844 -1.9814763 -1.9814763 -1.9778689 -1.9778689 -1.9777154 -1.9777154 -1.9772717 -1.9772717 -1.9766565 -1.9766565 -1.9746493 -1.9746493 -1.9731307 -1.9731307 -0.3400692 -0.3400692 -0.1904248 -0.1904248 0.2027146 0.2027146 0.4132949 0.4132949 0.4767510 0.4767510 0.5373965 0.5373965 0.5391820 0.5391820 0.5585289 0.5585289 0.6106895 0.6106895 0.7871427 0.7871427 0.9419922 0.9419922 0.9452481 0.9452481 1.0319602 1.0319602 1.1147690 1.1147690 1.2866685 1.2866685 1.3642107 1.3642107 1.4879175 1.4879175 1.6140087 1.6140087 1.6399347 1.6399347 1.7910152 1.7910152 1.8897911 1.8897911 1.9365113 1.9365113 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22635 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142324 -3.2142324 -1.9875782 -1.9875782 -1.9838150 -1.9838150 -1.9834845 -1.9834845 -1.9814762 -1.9814762 -1.9778686 -1.9778686 -1.9777155 -1.9777155 -1.9772716 -1.9772716 -1.9766563 -1.9766563 -1.9746489 -1.9746489 -1.9731311 -1.9731311 -0.3399808 -0.3399808 -0.1906374 -0.1906374 0.2030919 0.2030919 0.4131456 0.4131456 0.4768646 0.4768646 0.5373472 0.5373472 0.5391714 0.5391714 0.5583938 0.5583938 0.6107021 0.6107021 0.7867424 0.7867424 0.9421200 0.9421200 0.9453569 0.9453569 1.0317973 1.0317973 1.1148781 1.1148781 1.2866833 1.2866833 1.3647647 1.3647647 1.4879241 1.4879241 1.6133787 1.6133787 1.6402317 1.6402317 1.7915325 1.7915325 1.8896053 1.8896053 1.9363603 1.9363603 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22748 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397160 -3.2397160 -3.2142324 -3.2142324 -1.9875782 -1.9875782 -1.9838150 -1.9838150 -1.9834846 -1.9834846 -1.9814762 -1.9814762 -1.9778684 -1.9778684 -1.9777157 -1.9777157 -1.9772715 -1.9772715 -1.9766562 -1.9766562 -1.9746485 -1.9746485 -1.9731315 -1.9731315 -0.3398920 -0.3398920 -0.1908501 -0.1908501 0.2034702 0.2034702 0.4129959 0.4129959 0.4769777 0.4769777 0.5372974 0.5372974 0.5391608 0.5391608 0.5582594 0.5582594 0.6107146 0.6107146 0.7863425 0.7863425 0.9422454 0.9422454 0.9454661 0.9454661 1.0316338 1.0316338 1.1149916 1.1149916 1.2866974 1.2866974 1.3653132 1.3653132 1.4879348 1.4879348 1.6127520 1.6127520 1.6405296 1.6405296 1.7920513 1.7920513 1.8894181 1.8894181 1.9362012 1.9362012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22860 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397160 -3.2397160 -3.2142324 -3.2142324 -1.9875781 -1.9875781 -1.9838151 -1.9838151 -1.9834847 -1.9834847 -1.9814762 -1.9814762 -1.9778681 -1.9778681 -1.9777158 -1.9777158 -1.9772714 -1.9772714 -1.9766560 -1.9766560 -1.9746481 -1.9746481 -1.9731319 -1.9731319 -0.3398030 -0.3398030 -0.1910631 -0.1910631 0.2038494 0.2038494 0.4128458 0.4128458 0.4770903 0.4770903 0.5372472 0.5372472 0.5391501 0.5391501 0.5581258 0.5581258 0.6107272 0.6107272 0.7859431 0.7859431 0.9423684 0.9423684 0.9455759 0.9455759 1.0314699 1.0314699 1.1151096 1.1151096 1.2867109 1.2867109 1.3658560 1.3658560 1.4879496 1.4879496 1.6121286 1.6121286 1.6408285 1.6408285 1.7925717 1.7925717 1.8892297 1.8892297 1.9360339 1.9360339 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22973 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397160 -3.2397160 -3.2142324 -3.2142324 -1.9875780 -1.9875780 -1.9838151 -1.9838151 -1.9834849 -1.9834849 -1.9814762 -1.9814762 -1.9778679 -1.9778679 -1.9777160 -1.9777160 -1.9772713 -1.9772713 -1.9766559 -1.9766559 -1.9746478 -1.9746478 -1.9731323 -1.9731323 -0.3397138 -0.3397138 -0.1912764 -0.1912764 0.2042295 0.2042295 0.4126952 0.4126952 0.4772023 0.4772023 0.5371966 0.5371966 0.5391395 0.5391395 0.5579930 0.5579930 0.6107399 0.6107399 0.7855441 0.7855441 0.9424892 0.9424892 0.9456861 0.9456861 1.0313054 1.0313054 1.1152322 1.1152322 1.2867238 1.2867238 1.3663931 1.3663931 1.4879687 1.4879687 1.6115084 1.6115084 1.6411283 1.6411283 1.7930936 1.7930936 1.8890399 1.8890399 1.9358586 1.9358586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23086 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397160 -3.2397160 -3.2142324 -3.2142324 -1.9875780 -1.9875780 -1.9838151 -1.9838151 -1.9834850 -1.9834850 -1.9814761 -1.9814761 -1.9778677 -1.9778677 -1.9777161 -1.9777161 -1.9772712 -1.9772712 -1.9766558 -1.9766558 -1.9746474 -1.9746474 -1.9731327 -1.9731327 -0.3396242 -0.3396242 -0.1914898 -0.1914898 0.2046105 0.2046105 0.4125441 0.4125441 0.4773138 0.4773138 0.5371455 0.5371455 0.5391288 0.5391288 0.5578610 0.5578610 0.6107525 0.6107525 0.7851455 0.7851455 0.9426076 0.9426076 0.9457968 0.9457968 1.0311403 1.0311403 1.1153592 1.1153592 1.2867361 1.2867361 1.3669243 1.3669243 1.4879921 1.4879921 1.6108917 1.6108917 1.6414289 1.6414289 1.7936170 1.7936170 1.8888489 1.8888489 1.9356752 1.9356752 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23198 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875778 -1.9875778 -1.9838151 -1.9838151 -1.9834850 -1.9834850 -1.9814469 -1.9814469 -1.9778448 -1.9778448 -1.9776995 -1.9776995 -1.9772705 -1.9772705 -1.9766494 -1.9766494 -1.9746316 -1.9746316 -1.9731308 -1.9731308 -0.3395343 -0.3395343 -0.1917033 -0.1917033 0.2049925 0.2049925 0.4123948 0.4123948 0.4774251 0.4774251 0.5370955 0.5370955 0.5391221 0.5391221 0.5577311 0.5577311 0.6107792 0.6107792 0.7847520 0.7847520 0.9427242 0.9427242 0.9459081 0.9459081 1.0309765 1.0309765 1.1154910 1.1154910 1.2867478 1.2867478 1.3674495 1.3674495 1.4880210 1.4880210 1.6102784 1.6102784 1.6417323 1.6417323 1.7941436 1.7941436 1.8886605 1.8886605 1.9354847 1.9354847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23311 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875778 -1.9875778 -1.9838151 -1.9838151 -1.9834851 -1.9834851 -1.9814469 -1.9814469 -1.9778445 -1.9778445 -1.9776998 -1.9776998 -1.9772704 -1.9772704 -1.9766493 -1.9766493 -1.9746312 -1.9746312 -1.9731312 -1.9731312 -0.3394442 -0.3394442 -0.1919172 -0.1919172 0.2053752 0.2053752 0.4122428 0.4122428 0.4775355 0.4775355 0.5370435 0.5370435 0.5391115 0.5391115 0.5576008 0.5576008 0.6107918 0.6107918 0.7843543 0.7843543 0.9428381 0.9428381 0.9460198 0.9460198 1.0308105 1.0308105 1.1156269 1.1156269 1.2867589 1.2867589 1.3679685 1.3679685 1.4880532 1.4880532 1.6096685 1.6096685 1.6420347 1.6420347 1.7946699 1.7946699 1.8884669 1.8884669 1.9352856 1.9352856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23423 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875777 -1.9875777 -1.9838152 -1.9838152 -1.9834852 -1.9834852 -1.9814469 -1.9814469 -1.9778443 -1.9778443 -1.9777000 -1.9777000 -1.9772703 -1.9772703 -1.9766492 -1.9766492 -1.9746308 -1.9746308 -1.9731316 -1.9731316 -0.3393538 -0.3393538 -0.1921313 -0.1921313 0.2057587 0.2057587 0.4120904 0.4120904 0.4776453 0.4776453 0.5369911 0.5369911 0.5391008 0.5391008 0.5574713 0.5574713 0.6108044 0.6108044 0.7839571 0.7839571 0.9429497 0.9429497 0.9461321 0.9461321 1.0306439 1.0306439 1.1157672 1.1157672 1.2867695 1.2867695 1.3684812 1.3684812 1.4880900 1.4880900 1.6090621 1.6090621 1.6423380 1.6423380 1.7951977 1.7951977 1.8882719 1.8882719 1.9350787 1.9350787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23536 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875776 -1.9875776 -1.9838152 -1.9838152 -1.9834854 -1.9834854 -1.9814470 -1.9814470 -1.9778440 -1.9778440 -1.9777002 -1.9777002 -1.9772702 -1.9772702 -1.9766490 -1.9766490 -1.9746304 -1.9746304 -1.9731320 -1.9731320 -0.3392632 -0.3392632 -0.1923455 -0.1923455 0.2061431 0.2061431 0.4119375 0.4119375 0.4777545 0.4777545 0.5369384 0.5369384 0.5390901 0.5390901 0.5573427 0.5573427 0.6108170 0.6108170 0.7835604 0.7835604 0.9430590 0.9430590 0.9462448 0.9462448 1.0304768 1.0304768 1.1159119 1.1159119 1.2867796 1.2867796 1.3689874 1.3689874 1.4881313 1.4881313 1.6084593 1.6084593 1.6426422 1.6426422 1.7957269 1.7957269 1.8880757 1.8880757 1.9348641 1.9348641 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23649 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875776 -1.9875776 -1.9838152 -1.9838152 -1.9834855 -1.9834855 -1.9814470 -1.9814470 -1.9778438 -1.9778438 -1.9777005 -1.9777005 -1.9772701 -1.9772701 -1.9766489 -1.9766489 -1.9746301 -1.9746301 -1.9731324 -1.9731324 -0.3391723 -0.3391723 -0.1925599 -0.1925599 0.2065284 0.2065284 0.4117841 0.4117841 0.4778630 0.4778630 0.5368851 0.5368851 0.5390794 0.5390794 0.5572150 0.5572150 0.6108296 0.6108296 0.7831641 0.7831641 0.9431661 0.9431661 0.9463580 0.9463580 1.0303092 1.0303092 1.1160610 1.1160610 1.2867891 1.2867891 1.3694871 1.3694871 1.4881773 1.4881773 1.6078601 1.6078601 1.6429472 1.6429472 1.7962574 1.7962574 1.8878781 1.8878781 1.9346417 1.9346417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23761 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875775 -1.9875775 -1.9838152 -1.9838152 -1.9834856 -1.9834856 -1.9814470 -1.9814470 -1.9778435 -1.9778435 -1.9777007 -1.9777007 -1.9772700 -1.9772700 -1.9766488 -1.9766488 -1.9746297 -1.9746297 -1.9731328 -1.9731328 -0.3390812 -0.3390812 -0.1927745 -0.1927745 0.2069144 0.2069144 0.4116302 0.4116302 0.4779710 0.4779710 0.5368315 0.5368315 0.5390687 0.5390687 0.5570882 0.5570882 0.6108422 0.6108422 0.7827683 0.7827683 0.9432710 0.9432710 0.9464717 0.9464717 1.0301411 1.0301411 1.1162144 1.1162144 1.2867981 1.2867981 1.3699802 1.3699802 1.4882281 1.4882281 1.6072645 1.6072645 1.6432531 1.6432531 1.7967894 1.7967894 1.8876793 1.8876793 1.9344119 1.9344119 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23874 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875774 -1.9875774 -1.9838153 -1.9838153 -1.9834857 -1.9834857 -1.9814470 -1.9814470 -1.9778432 -1.9778432 -1.9777010 -1.9777010 -1.9772699 -1.9772699 -1.9766486 -1.9766486 -1.9746293 -1.9746293 -1.9731331 -1.9731331 -0.3389898 -0.3389898 -0.1929893 -0.1929893 0.2073013 0.2073013 0.4114759 0.4114759 0.4780784 0.4780784 0.5367775 0.5367775 0.5390580 0.5390580 0.5569623 0.5569623 0.6108548 0.6108548 0.7823730 0.7823730 0.9433736 0.9433736 0.9465859 0.9465859 1.0299725 1.0299725 1.1163722 1.1163722 1.2868066 1.2868066 1.3704665 1.3704665 1.4882836 1.4882836 1.6066727 1.6066727 1.6435598 1.6435598 1.7973227 1.7973227 1.8874792 1.8874792 1.9341744 1.9341744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23986 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875774 -1.9875774 -1.9838153 -1.9838153 -1.9834858 -1.9834858 -1.9814471 -1.9814471 -1.9778430 -1.9778430 -1.9777012 -1.9777012 -1.9772698 -1.9772698 -1.9766485 -1.9766485 -1.9746289 -1.9746289 -1.9731335 -1.9731335 -0.3388981 -0.3388981 -0.1932042 -0.1932042 0.2076889 0.2076889 0.4113211 0.4113211 0.4781851 0.4781851 0.5367231 0.5367231 0.5390473 0.5390473 0.5568373 0.5568373 0.6108675 0.6108675 0.7819783 0.7819783 0.9434740 0.9434740 0.9467006 0.9467006 1.0298035 1.0298035 1.1165343 1.1165343 1.2868146 1.2868146 1.3709459 1.3709459 1.4883440 1.4883440 1.6060846 1.6060846 1.6438673 1.6438673 1.7978574 1.7978574 1.8872778 1.8872778 1.9339296 1.9339296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24099 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875773 -1.9875773 -1.9838153 -1.9838153 -1.9834859 -1.9834859 -1.9814471 -1.9814471 -1.9778427 -1.9778427 -1.9777014 -1.9777014 -1.9772697 -1.9772697 -1.9766484 -1.9766484 -1.9746285 -1.9746285 -1.9731339 -1.9731339 -0.3388062 -0.3388062 -0.1934193 -0.1934193 0.2080773 0.2080773 0.4111658 0.4111658 0.4782911 0.4782911 0.5366683 0.5366683 0.5390366 0.5390366 0.5567132 0.5567132 0.6108801 0.6108801 0.7815840 0.7815840 0.9435722 0.9435722 0.9468157 0.9468157 1.0296339 1.0296339 1.1167007 1.1167007 1.2868221 1.2868221 1.3714182 1.3714182 1.4884093 1.4884093 1.6055003 1.6055003 1.6441757 1.6441757 1.7983933 1.7983933 1.8870751 1.8870751 1.9336774 1.9336774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24212 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875773 -1.9875773 -1.9838153 -1.9838153 -1.9834860 -1.9834860 -1.9814471 -1.9814471 -1.9778424 -1.9778424 -1.9777017 -1.9777017 -1.9772696 -1.9772696 -1.9766482 -1.9766482 -1.9746281 -1.9746281 -1.9731343 -1.9731343 -0.3387141 -0.3387141 -0.1936344 -0.1936344 0.2084665 0.2084665 0.4110100 0.4110100 0.4783965 0.4783965 0.5366131 0.5366131 0.5390259 0.5390259 0.5565901 0.5565901 0.6108927 0.6108927 0.7811903 0.7811903 0.9436682 0.9436682 0.9469314 0.9469314 1.0294638 1.0294638 1.1168714 1.1168714 1.2868291 1.2868291 1.3718834 1.3718834 1.4884796 1.4884796 1.6049200 1.6049200 1.6444849 1.6444849 1.7989306 1.7989306 1.8868712 1.8868712 1.9334178 1.9334178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24324 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875772 -1.9875772 -1.9838154 -1.9838154 -1.9834862 -1.9834862 -1.9814471 -1.9814471 -1.9778422 -1.9778422 -1.9777019 -1.9777019 -1.9772695 -1.9772695 -1.9766481 -1.9766481 -1.9746277 -1.9746277 -1.9731347 -1.9731347 -0.3386217 -0.3386217 -0.1938497 -0.1938497 0.2088565 0.2088565 0.4108538 0.4108538 0.4785013 0.4785013 0.5365575 0.5365575 0.5390153 0.5390153 0.5564679 0.5564679 0.6109053 0.6109053 0.7807970 0.7807970 0.9437621 0.9437621 0.9470476 0.9470476 1.0292933 1.0292933 1.1170463 1.1170463 1.2868357 1.2868357 1.3723414 1.3723414 1.4885550 1.4885550 1.6043435 1.6043435 1.6447948 1.6447948 1.7994691 1.7994691 1.8866660 1.8866660 1.9331511 1.9331511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24437 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875771 -1.9875771 -1.9838154 -1.9838154 -1.9834863 -1.9834863 -1.9814472 -1.9814472 -1.9778419 -1.9778419 -1.9777022 -1.9777022 -1.9772694 -1.9772694 -1.9766480 -1.9766480 -1.9746273 -1.9746273 -1.9731351 -1.9731351 -0.3385291 -0.3385291 -0.1940652 -0.1940652 0.2092472 0.2092472 0.4106971 0.4106971 0.4786053 0.4786053 0.5365016 0.5365016 0.5390046 0.5390046 0.5563467 0.5563467 0.6109180 0.6109180 0.7804044 0.7804044 0.9438538 0.9438538 0.9471642 0.9471642 1.0291222 1.0291222 1.1172254 1.1172254 1.2868418 1.2868418 1.3727920 1.3727920 1.4886354 1.4886354 1.6037710 1.6037710 1.6451056 1.6451056 1.8000089 1.8000089 1.8864595 1.8864595 1.9328771 1.9328771 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24550 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875771 -1.9875771 -1.9838154 -1.9838154 -1.9834864 -1.9834864 -1.9814472 -1.9814472 -1.9778416 -1.9778416 -1.9777024 -1.9777024 -1.9772693 -1.9772693 -1.9766478 -1.9766478 -1.9746269 -1.9746269 -1.9731355 -1.9731355 -0.3384362 -0.3384362 -0.1942807 -0.1942807 0.2096386 0.2096386 0.4105399 0.4105399 0.4787087 0.4787087 0.5364453 0.5364453 0.5389939 0.5389939 0.5562265 0.5562265 0.6109306 0.6109306 0.7800122 0.7800122 0.9439433 0.9439433 0.9472814 0.9472814 1.0289507 1.0289507 1.1174088 1.1174088 1.2868475 1.2868475 1.3732352 1.3732352 1.4887210 1.4887210 1.6032026 1.6032026 1.6454171 1.6454171 1.8005498 1.8005498 1.8862518 1.8862518 1.9325961 1.9325961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24662 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397157 -3.2397157 -3.2142310 -3.2142310 -1.9875770 -1.9875770 -1.9838154 -1.9838154 -1.9834865 -1.9834865 -1.9814472 -1.9814472 -1.9778414 -1.9778414 -1.9777026 -1.9777026 -1.9772692 -1.9772692 -1.9766477 -1.9766477 -1.9746265 -1.9746265 -1.9731359 -1.9731359 -0.3383431 -0.3383431 -0.1944963 -0.1944963 0.2100307 0.2100307 0.4103822 0.4103822 0.4788114 0.4788114 0.5363887 0.5363887 0.5389832 0.5389832 0.5561072 0.5561072 0.6109432 0.6109432 0.7796207 0.7796207 0.9440308 0.9440308 0.9473990 0.9473990 1.0287788 1.0287788 1.1175963 1.1175963 1.2868528 1.2868528 1.3736707 1.3736707 1.4888118 1.4888118 1.6026382 1.6026382 1.6457294 1.6457294 1.8010920 1.8010920 1.8860427 1.8860427 1.9323081 1.9323081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24775 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397157 -3.2397157 -3.2142310 -3.2142310 -1.9875769 -1.9875769 -1.9838155 -1.9838155 -1.9834866 -1.9834866 -1.9814472 -1.9814472 -1.9778411 -1.9778411 -1.9777029 -1.9777029 -1.9772691 -1.9772691 -1.9766476 -1.9766476 -1.9746261 -1.9746261 -1.9731363 -1.9731363 -0.3382498 -0.3382498 -0.1947120 -0.1947120 0.2104236 0.2104236 0.4102240 0.4102240 0.4789133 0.4789133 0.5363318 0.5363318 0.5389725 0.5389725 0.5559889 0.5559889 0.6109558 0.6109558 0.7792297 0.7792297 0.9441161 0.9441161 0.9475171 0.9475171 1.0286063 1.0286063 1.1177880 1.1177880 1.2868576 1.2868576 1.3740986 1.3740986 1.4889079 1.4889079 1.6020780 1.6020780 1.6460424 1.6460424 1.8016354 1.8016354 1.8858325 1.8858325 1.9320131 1.9320131 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24887 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397157 -3.2397157 -3.2142310 -3.2142310 -1.9875769 -1.9875769 -1.9838155 -1.9838155 -1.9834867 -1.9834867 -1.9814472 -1.9814472 -1.9778408 -1.9778408 -1.9777031 -1.9777031 -1.9772690 -1.9772690 -1.9766474 -1.9766474 -1.9746257 -1.9746257 -1.9731367 -1.9731367 -0.3381563 -0.3381563 -0.1949278 -0.1949278 0.2108171 0.2108171 0.4100653 0.4100653 0.4790146 0.4790146 0.5362745 0.5362745 0.5389618 0.5389618 0.5558716 0.5558716 0.6109684 0.6109684 0.7788392 0.7788392 0.9441993 0.9441993 0.9476357 0.9476357 1.0284334 1.0284334 1.1179838 1.1179838 1.2868620 1.2868620 1.3745187 1.3745187 1.4890092 1.4890092 1.6015220 1.6015220 1.6463562 1.6463562 1.8021799 1.8021799 1.8856210 1.8856210 1.9317112 1.9317112 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142306 -3.2142306 -1.9875695 -1.9875695 -1.9838044 -1.9838044 -1.9834773 -1.9834773 -1.9814364 -1.9814364 -1.9778312 -1.9778312 -1.9776914 -1.9776914 -1.9772545 -1.9772545 -1.9766349 -1.9766349 -1.9746231 -1.9746231 -1.9731144 -1.9731144 -0.3380625 -0.3380625 -0.1951436 -0.1951436 0.2112116 0.2112116 0.4099066 0.4099066 0.4791152 0.4791152 0.5362182 0.5362182 0.5389542 0.5389542 0.5557573 0.5557573 0.6109817 0.6109817 0.7784508 0.7784508 0.9442833 0.9442833 0.9477559 0.9477559 1.0282603 1.0282603 1.1181837 1.1181837 1.2868661 1.2868661 1.3749309 1.3749309 1.4891161 1.4891161 1.6009705 1.6009705 1.6466712 1.6466712 1.8027267 1.8027267 1.8854088 1.8854088 1.9314041 1.9314041 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25113 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142306 -3.2142306 -1.9875695 -1.9875695 -1.9838044 -1.9838044 -1.9834775 -1.9834775 -1.9814364 -1.9814364 -1.9778309 -1.9778309 -1.9776917 -1.9776917 -1.9772544 -1.9772544 -1.9766348 -1.9766348 -1.9746227 -1.9746227 -1.9731148 -1.9731148 -0.3379685 -0.3379685 -0.1953595 -0.1953595 0.2116064 0.2116064 0.4097470 0.4097470 0.4792150 0.4792150 0.5361603 0.5361603 0.5389436 0.5389436 0.5556420 0.5556420 0.6109943 0.6109943 0.7780615 0.7780615 0.9443624 0.9443624 0.9478754 0.9478754 1.0280865 1.0280865 1.1183877 1.1183877 1.2868697 1.2868697 1.3753351 1.3753351 1.4892282 1.4892282 1.6004231 1.6004231 1.6469865 1.6469865 1.8032734 1.8032734 1.8851948 1.8851948 1.9310887 1.9310887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25225 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142306 -3.2142306 -1.9875694 -1.9875694 -1.9838045 -1.9838045 -1.9834776 -1.9834776 -1.9814365 -1.9814365 -1.9778306 -1.9778306 -1.9776920 -1.9776920 -1.9772543 -1.9772543 -1.9766347 -1.9766347 -1.9746223 -1.9746223 -1.9731152 -1.9731152 -0.3378744 -0.3378744 -0.1955754 -0.1955754 0.2120020 0.2120020 0.4095868 0.4095868 0.4793140 0.4793140 0.5361021 0.5361021 0.5389329 0.5389329 0.5555278 0.5555278 0.6110069 0.6110069 0.7776728 0.7776728 0.9444394 0.9444394 0.9479955 0.9479955 1.0279122 1.0279122 1.1185958 1.1185958 1.2868729 1.2868729 1.3757312 1.3757312 1.4893457 1.4893457 1.5998800 1.5998800 1.6473025 1.6473025 1.8038213 1.8038213 1.8849796 1.8849796 1.9307666 1.9307666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25338 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142306 -3.2142306 -1.9875693 -1.9875693 -1.9838046 -1.9838046 -1.9834777 -1.9834777 -1.9814365 -1.9814365 -1.9778304 -1.9778304 -1.9776923 -1.9776923 -1.9772543 -1.9772543 -1.9766346 -1.9766346 -1.9746218 -1.9746218 -1.9731157 -1.9731157 -0.3377799 -0.3377799 -0.1957914 -0.1957914 0.2123982 0.2123982 0.4094262 0.4094262 0.4794122 0.4794122 0.5360436 0.5360436 0.5389222 0.5389222 0.5554145 0.5554145 0.6110195 0.6110195 0.7772848 0.7772848 0.9445145 0.9445145 0.9481160 0.9481160 1.0277374 1.0277374 1.1188078 1.1188078 1.2868757 1.2868757 1.3761191 1.3761191 1.4894686 1.4894686 1.5993414 1.5993414 1.6476192 1.6476192 1.8043701 1.8043701 1.8847631 1.8847631 1.9304380 1.9304380 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25450 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875692 -1.9875692 -1.9838046 -1.9838046 -1.9834779 -1.9834779 -1.9814365 -1.9814365 -1.9778301 -1.9778301 -1.9776925 -1.9776925 -1.9772542 -1.9772542 -1.9766344 -1.9766344 -1.9746214 -1.9746214 -1.9731161 -1.9731161 -0.3376853 -0.3376853 -0.1960075 -0.1960075 0.2127950 0.2127950 0.4092650 0.4092650 0.4795096 0.4795096 0.5359848 0.5359848 0.5389115 0.5389115 0.5553023 0.5553023 0.6110321 0.6110321 0.7768973 0.7768973 0.9445875 0.9445875 0.9482370 0.9482370 1.0275622 1.0275622 1.1190239 1.1190239 1.2868781 1.2868781 1.3764987 1.3764987 1.4895970 1.4895970 1.5988072 1.5988072 1.6479366 1.6479366 1.8049201 1.8049201 1.8845454 1.8845454 1.9301029 1.9301029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25563 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875692 -1.9875692 -1.9838047 -1.9838047 -1.9834780 -1.9834780 -1.9814366 -1.9814366 -1.9778298 -1.9778298 -1.9776928 -1.9776928 -1.9772541 -1.9772541 -1.9766343 -1.9766343 -1.9746210 -1.9746210 -1.9731165 -1.9731165 -0.3375905 -0.3375905 -0.1962235 -0.1962235 0.2131925 0.2131925 0.4091034 0.4091034 0.4796063 0.4796063 0.5359258 0.5359258 0.5389009 0.5389009 0.5551912 0.5551912 0.6110447 0.6110447 0.7765105 0.7765105 0.9446585 0.9446585 0.9483585 0.9483585 1.0273866 1.0273866 1.1192439 1.1192439 1.2868801 1.2868801 1.3768700 1.3768700 1.4897309 1.4897309 1.5982776 1.5982776 1.6482547 1.6482547 1.8054710 1.8054710 1.8843264 1.8843264 1.9297613 1.9297613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25676 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875691 -1.9875691 -1.9838048 -1.9838048 -1.9834781 -1.9834781 -1.9814366 -1.9814366 -1.9778295 -1.9778295 -1.9776931 -1.9776931 -1.9772541 -1.9772541 -1.9766342 -1.9766342 -1.9746206 -1.9746206 -1.9731170 -1.9731170 -0.3374955 -0.3374955 -0.1964396 -0.1964396 0.2135905 0.2135905 0.4089412 0.4089412 0.4797022 0.4797022 0.5358666 0.5358666 0.5388902 0.5388902 0.5550810 0.5550810 0.6110573 0.6110573 0.7761243 0.7761243 0.9447276 0.9447276 0.9484805 0.9484805 1.0272105 1.0272105 1.1194679 1.1194679 1.2868818 1.2868818 1.3772328 1.3772328 1.4898704 1.4898704 1.5977527 1.5977527 1.6485734 1.6485734 1.8060229 1.8060229 1.8841063 1.8841063 1.9294134 1.9294134 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25788 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875690 -1.9875690 -1.9838048 -1.9838048 -1.9834783 -1.9834783 -1.9814366 -1.9814366 -1.9778292 -1.9778292 -1.9776934 -1.9776934 -1.9772540 -1.9772540 -1.9766340 -1.9766340 -1.9746202 -1.9746202 -1.9731174 -1.9731174 -0.3374003 -0.3374003 -0.1966557 -0.1966557 0.2139892 0.2139892 0.4087786 0.4087786 0.4797972 0.4797972 0.5358071 0.5358071 0.5388796 0.5388796 0.5549720 0.5549720 0.6110698 0.6110698 0.7757388 0.7757388 0.9447947 0.9447947 0.9486029 0.9486029 1.0270340 1.0270340 1.1196957 1.1196957 1.2868831 1.2868831 1.3775871 1.3775871 1.4900153 1.4900153 1.5972324 1.5972324 1.6488929 1.6488929 1.8065757 1.8065757 1.8838849 1.8838849 1.9290591 1.9290591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25901 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875689 -1.9875689 -1.9838049 -1.9838049 -1.9834784 -1.9834784 -1.9814367 -1.9814367 -1.9778289 -1.9778289 -1.9776937 -1.9776937 -1.9772540 -1.9772540 -1.9766339 -1.9766339 -1.9746198 -1.9746198 -1.9731178 -1.9731178 -0.3373049 -0.3373049 -0.1968717 -0.1968717 0.2143884 0.2143884 0.4086154 0.4086154 0.4798914 0.4798914 0.5357475 0.5357475 0.5388689 0.5388689 0.5548639 0.5548639 0.6110824 0.6110824 0.7753539 0.7753539 0.9448599 0.9448599 0.9487259 0.9487259 1.0268570 1.0268570 1.1199275 1.1199275 1.2868841 1.2868841 1.3779329 1.3779329 1.4901658 1.4901658 1.5967168 1.5967168 1.6492129 1.6492129 1.8071295 1.8071295 1.8836623 1.8836623 1.9286987 1.9286987 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26014 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875688 -1.9875688 -1.9838050 -1.9838050 -1.9834785 -1.9834785 -1.9814367 -1.9814367 -1.9778287 -1.9778287 -1.9776940 -1.9776940 -1.9772539 -1.9772539 -1.9766338 -1.9766338 -1.9746194 -1.9746194 -1.9731183 -1.9731183 -0.3372093 -0.3372093 -0.1970878 -0.1970878 0.2147882 0.2147882 0.4084517 0.4084517 0.4799848 0.4799848 0.5356876 0.5356876 0.5388583 0.5388583 0.5547570 0.5547570 0.6110949 0.6110949 0.7749697 0.7749697 0.9449232 0.9449232 0.9488493 0.9488493 1.0266796 1.0266796 1.1201631 1.1201631 1.2868847 1.2868847 1.3782699 1.3782699 1.4903219 1.4903219 1.5962061 1.5962061 1.6495337 1.6495337 1.8076842 1.8076842 1.8834385 1.8834385 1.9283321 1.9283321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26126 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875687 -1.9875687 -1.9838050 -1.9838050 -1.9834786 -1.9834786 -1.9814367 -1.9814367 -1.9778284 -1.9778284 -1.9776942 -1.9776942 -1.9772538 -1.9772538 -1.9766336 -1.9766336 -1.9746190 -1.9746190 -1.9731187 -1.9731187 -0.3371135 -0.3371135 -0.1973038 -0.1973038 0.2151886 0.2151886 0.4082876 0.4082876 0.4800774 0.4800774 0.5356275 0.5356275 0.5388477 0.5388477 0.5546511 0.5546511 0.6111075 0.6111075 0.7745861 0.7745861 0.9449845 0.9449845 0.9489732 0.9489732 1.0265018 1.0265018 1.1204025 1.1204025 1.2868850 1.2868850 1.3785982 1.3785982 1.4904835 1.4904835 1.5957002 1.5957002 1.6498550 1.6498550 1.8082398 1.8082398 1.8832136 1.8832136 1.9279595 1.9279595 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26239 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875687 -1.9875687 -1.9838051 -1.9838051 -1.9834788 -1.9834788 -1.9814367 -1.9814367 -1.9778281 -1.9778281 -1.9776945 -1.9776945 -1.9772537 -1.9772537 -1.9766335 -1.9766335 -1.9746185 -1.9746185 -1.9731191 -1.9731191 -0.3370175 -0.3370175 -0.1975198 -0.1975198 0.2155895 0.2155895 0.4081229 0.4081229 0.4801691 0.4801691 0.5355673 0.5355673 0.5388371 0.5388371 0.5545462 0.5545462 0.6111200 0.6111200 0.7742032 0.7742032 0.9450440 0.9450440 0.9490975 0.9490975 1.0263236 1.0263236 1.1206458 1.1206458 1.2868849 1.2868849 1.3789177 1.3789177 1.4906507 1.4906507 1.5951993 1.5951993 1.6501770 1.6501770 1.8087961 1.8087961 1.8829874 1.8829874 1.9275808 1.9275808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26351 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875686 -1.9875686 -1.9838052 -1.9838052 -1.9834789 -1.9834789 -1.9814368 -1.9814368 -1.9778278 -1.9778278 -1.9776948 -1.9776948 -1.9772537 -1.9772537 -1.9766334 -1.9766334 -1.9746181 -1.9746181 -1.9731196 -1.9731196 -0.3369214 -0.3369214 -0.1977358 -0.1977358 0.2159909 0.2159909 0.4079577 0.4079577 0.4802599 0.4802599 0.5355069 0.5355069 0.5388265 0.5388265 0.5544424 0.5544424 0.6111325 0.6111325 0.7738210 0.7738210 0.9451017 0.9451017 0.9492224 0.9492224 1.0261449 1.0261449 1.1208927 1.1208927 1.2868846 1.2868846 1.3792283 1.3792283 1.4908234 1.4908234 1.5947034 1.5947034 1.6504996 1.6504996 1.8093534 1.8093534 1.8827601 1.8827601 1.9271963 1.9271963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26464 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875685 -1.9875685 -1.9838052 -1.9838052 -1.9834790 -1.9834790 -1.9814368 -1.9814368 -1.9778275 -1.9778275 -1.9776951 -1.9776951 -1.9772536 -1.9772536 -1.9766332 -1.9766332 -1.9746177 -1.9746177 -1.9731200 -1.9731200 -0.3368251 -0.3368251 -0.1979517 -0.1979517 0.2163928 0.2163928 0.4077920 0.4077920 0.4803499 0.4803499 0.5354464 0.5354464 0.5388159 0.5388159 0.5543397 0.5543397 0.6111451 0.6111451 0.7734396 0.7734396 0.9451575 0.9451575 0.9493477 0.9493477 1.0259658 1.0259658 1.1211434 1.1211434 1.2868839 1.2868839 1.3795300 1.3795300 1.4910016 1.4910016 1.5942126 1.5942126 1.6508228 1.6508228 1.8099113 1.8099113 1.8825316 1.8825316 1.9268059 1.9268059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26577 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875684 -1.9875684 -1.9838053 -1.9838053 -1.9834792 -1.9834792 -1.9814368 -1.9814368 -1.9778272 -1.9778272 -1.9776953 -1.9776953 -1.9772535 -1.9772535 -1.9766331 -1.9766331 -1.9746173 -1.9746173 -1.9731204 -1.9731204 -0.3367286 -0.3367286 -0.1981676 -0.1981676 0.2167953 0.2167953 0.4076258 0.4076258 0.4804390 0.4804390 0.5353857 0.5353857 0.5388053 0.5388053 0.5542380 0.5542380 0.6111576 0.6111576 0.7730588 0.7730588 0.9452115 0.9452115 0.9494735 0.9494735 1.0257863 1.0257863 1.1213979 1.1213979 1.2868828 1.2868828 1.3798227 1.3798227 1.4911853 1.4911853 1.5937269 1.5937269 1.6511466 1.6511466 1.8104701 1.8104701 1.8823019 1.8823019 1.9264097 1.9264097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26689 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875683 -1.9875683 -1.9838053 -1.9838053 -1.9834793 -1.9834793 -1.9814368 -1.9814368 -1.9778269 -1.9778269 -1.9776956 -1.9776956 -1.9772535 -1.9772535 -1.9766330 -1.9766330 -1.9746169 -1.9746169 -1.9731209 -1.9731209 -0.3366319 -0.3366319 -0.1983834 -0.1983834 0.2171982 0.2171982 0.4074590 0.4074590 0.4805271 0.4805271 0.5353250 0.5353250 0.5387948 0.5387948 0.5541374 0.5541374 0.6111700 0.6111700 0.7726787 0.7726787 0.9452637 0.9452637 0.9495997 0.9495997 1.0256064 1.0256064 1.1216559 1.1216559 1.2868815 1.2868815 1.3801064 1.3801064 1.4913746 1.4913746 1.5932465 1.5932465 1.6514710 1.6514710 1.8110295 1.8110295 1.8820711 1.8820711 1.9260079 1.9260079 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26802 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875682 -1.9875682 -1.9838054 -1.9838054 -1.9834794 -1.9834794 -1.9814369 -1.9814369 -1.9778266 -1.9778266 -1.9776959 -1.9776959 -1.9772534 -1.9772534 -1.9766328 -1.9766328 -1.9746165 -1.9746165 -1.9731213 -1.9731213 -0.3365351 -0.3365351 -0.1985991 -0.1985991 0.2176017 0.2176017 0.4072918 0.4072918 0.4806144 0.4806144 0.5352641 0.5352641 0.5387842 0.5387842 0.5540379 0.5540379 0.6111825 0.6111825 0.7722994 0.7722994 0.9453141 0.9453141 0.9497264 0.9497264 1.0254261 1.0254261 1.1219176 1.1219176 1.2868798 1.2868798 1.3803811 1.3803811 1.4915692 1.4915692 1.5927713 1.5927713 1.6517960 1.6517960 1.8115897 1.8115897 1.8818391 1.8818391 1.9256004 1.9256004 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26914 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875682 -1.9875682 -1.9838055 -1.9838055 -1.9834795 -1.9834795 -1.9814369 -1.9814369 -1.9778263 -1.9778263 -1.9776962 -1.9776962 -1.9772533 -1.9772533 -1.9766327 -1.9766327 -1.9746160 -1.9746160 -1.9731217 -1.9731217 -0.3364382 -0.3364382 -0.1988147 -0.1988147 0.2180055 0.2180055 0.4071240 0.4071240 0.4807008 0.4807008 0.5352032 0.5352032 0.5387737 0.5387737 0.5539394 0.5539394 0.6111950 0.6111950 0.7719208 0.7719208 0.9453627 0.9453627 0.9498536 0.9498536 1.0252453 1.0252453 1.1221830 1.1221830 1.2868779 1.2868779 1.3806466 1.3806466 1.4917693 1.4917693 1.5923015 1.5923015 1.6521215 1.6521215 1.8121505 1.8121505 1.8816060 1.8816060 1.9251874 1.9251874 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27027 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875681 -1.9875681 -1.9838055 -1.9838055 -1.9834797 -1.9834797 -1.9814369 -1.9814369 -1.9778261 -1.9778261 -1.9776965 -1.9776965 -1.9772533 -1.9772533 -1.9766326 -1.9766326 -1.9746156 -1.9746156 -1.9731221 -1.9731221 -0.3363410 -0.3363410 -0.1990302 -0.1990302 0.2184099 0.2184099 0.4069558 0.4069558 0.4807862 0.4807862 0.5351423 0.5351423 0.5387631 0.5387631 0.5538420 0.5538420 0.6112074 0.6112074 0.7715429 0.7715429 0.9454096 0.9454096 0.9499813 0.9499813 1.0250642 1.0250642 1.1224518 1.1224518 1.2868756 1.2868756 1.3809030 1.3809030 1.4919748 1.4919748 1.5918372 1.5918372 1.6524475 1.6524475 1.8127120 1.8127120 1.8813717 1.8813717 1.9247690 1.9247690 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27140 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875680 -1.9875680 -1.9838056 -1.9838056 -1.9834798 -1.9834798 -1.9814369 -1.9814369 -1.9778258 -1.9778258 -1.9776967 -1.9776967 -1.9772532 -1.9772532 -1.9766324 -1.9766324 -1.9746152 -1.9746152 -1.9731226 -1.9731226 -0.3362437 -0.3362437 -0.1992457 -0.1992457 0.2188147 0.2188147 0.4067870 0.4067870 0.4808707 0.4808707 0.5350813 0.5350813 0.5387526 0.5387526 0.5537457 0.5537457 0.6112199 0.6112199 0.7711658 0.7711658 0.9454548 0.9454548 0.9501095 0.9501095 1.0248827 1.0248827 1.1227243 1.1227243 1.2868731 1.2868731 1.3811502 1.3811502 1.4921856 1.4921856 1.5913784 1.5913784 1.6527741 1.6527741 1.8132740 1.8132740 1.8811363 1.8811363 1.9243452 1.9243452 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27252 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875679 -1.9875679 -1.9838056 -1.9838056 -1.9834799 -1.9834799 -1.9814369 -1.9814369 -1.9778255 -1.9778255 -1.9776970 -1.9776970 -1.9772531 -1.9772531 -1.9766323 -1.9766323 -1.9746148 -1.9746148 -1.9731230 -1.9731230 -0.3361463 -0.3361463 -0.1994610 -0.1994610 0.2192199 0.2192199 0.4066176 0.4066176 0.4809542 0.4809542 0.5350202 0.5350202 0.5387421 0.5387421 0.5536504 0.5536504 0.6112323 0.6112323 0.7707894 0.7707894 0.9454983 0.9454983 0.9502381 0.9502381 1.0247008 1.0247008 1.1230002 1.1230002 1.2868702 1.2868702 1.3813882 1.3813882 1.4924017 1.4924017 1.5909252 1.5909252 1.6531012 1.6531012 1.8138366 1.8138366 1.8808998 1.8808998 1.9239161 1.9239161 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27365 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875678 -1.9875678 -1.9838057 -1.9838057 -1.9834800 -1.9834800 -1.9814370 -1.9814370 -1.9778252 -1.9778252 -1.9776973 -1.9776973 -1.9772530 -1.9772530 -1.9766322 -1.9766322 -1.9746144 -1.9746144 -1.9731234 -1.9731234 -0.3360487 -0.3360487 -0.1996762 -0.1996762 0.2196255 0.2196255 0.4064478 0.4064478 0.4810368 0.4810368 0.5349592 0.5349592 0.5387316 0.5387316 0.5535562 0.5535562 0.6112447 0.6112447 0.7704139 0.7704139 0.9455401 0.9455401 0.9503672 0.9503672 1.0245185 1.0245185 1.1232796 1.1232796 1.2868671 1.2868671 1.3816170 1.3816170 1.4926230 1.4926230 1.5904776 1.5904776 1.6534289 1.6534289 1.8143997 1.8143997 1.8806622 1.8806622 1.9234818 1.9234818 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27477 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875677 -1.9875677 -1.9838058 -1.9838058 -1.9834802 -1.9834802 -1.9814370 -1.9814370 -1.9778249 -1.9778249 -1.9776976 -1.9776976 -1.9772530 -1.9772530 -1.9766320 -1.9766320 -1.9746139 -1.9746139 -1.9731238 -1.9731238 -0.3359510 -0.3359510 -0.1998912 -0.1998912 0.2200315 0.2200315 0.4062774 0.4062774 0.4811184 0.4811184 0.5348982 0.5348982 0.5387211 0.5387211 0.5534631 0.5534631 0.6112571 0.6112571 0.7700391 0.7700391 0.9455803 0.9455803 0.9504967 0.9504967 1.0243358 1.0243358 1.1235624 1.1235624 1.2868637 1.2868637 1.3818365 1.3818365 1.4928495 1.4928495 1.5900359 1.5900359 1.6537570 1.6537570 1.8149633 1.8149633 1.8804235 1.8804235 1.9230423 1.9230423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27590 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875676 -1.9875676 -1.9838058 -1.9838058 -1.9834803 -1.9834803 -1.9814370 -1.9814370 -1.9778246 -1.9778246 -1.9776978 -1.9776978 -1.9772529 -1.9772529 -1.9766319 -1.9766319 -1.9746135 -1.9746135 -1.9731242 -1.9731242 -0.3358532 -0.3358532 -0.2001061 -0.2001061 0.2204379 0.2204379 0.4061066 0.4061066 0.4811991 0.4811991 0.5348373 0.5348373 0.5387107 0.5387107 0.5533710 0.5533710 0.6112694 0.6112694 0.7696651 0.7696651 0.9456188 0.9456188 0.9506267 0.9506267 1.0241527 1.0241527 1.1238486 1.1238486 1.2868600 1.2868600 1.3820468 1.3820468 1.4930810 1.4930810 1.5895999 1.5895999 1.6540856 1.6540856 1.8155273 1.8155273 1.8801837 1.8801837 1.9225978 1.9225978 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27703 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875675 -1.9875675 -1.9838059 -1.9838059 -1.9834804 -1.9834804 -1.9814370 -1.9814370 -1.9778243 -1.9778243 -1.9776981 -1.9776981 -1.9772528 -1.9772528 -1.9766317 -1.9766317 -1.9746131 -1.9746131 -1.9731247 -1.9731247 -0.3357552 -0.3357552 -0.2003209 -0.2003209 0.2208447 0.2208447 0.4059352 0.4059352 0.4812787 0.4812787 0.5347763 0.5347763 0.5387002 0.5387002 0.5532800 0.5532800 0.6112818 0.6112818 0.7692919 0.7692919 0.9456557 0.9456557 0.9507572 0.9507572 1.0239692 1.0239692 1.1241382 1.1241382 1.2868561 1.2868561 1.3822479 1.3822479 1.4933176 1.4933176 1.5891699 1.5891699 1.6544147 1.6544147 1.8160918 1.8160918 1.8799428 1.8799428 1.9221483 1.9221483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27815 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875674 -1.9875674 -1.9838059 -1.9838059 -1.9834805 -1.9834805 -1.9814370 -1.9814370 -1.9778240 -1.9778240 -1.9776984 -1.9776984 -1.9772527 -1.9772527 -1.9766316 -1.9766316 -1.9746127 -1.9746127 -1.9731251 -1.9731251 -0.3356571 -0.3356571 -0.2005355 -0.2005355 0.2212518 0.2212518 0.4057632 0.4057632 0.4813574 0.4813574 0.5347155 0.5347155 0.5386898 0.5386898 0.5531900 0.5531900 0.6112941 0.6112941 0.7689196 0.7689196 0.9456911 0.9456911 0.9508881 0.9508881 1.0237854 1.0237854 1.1244312 1.1244312 1.2868518 1.2868518 1.3824396 1.3824396 1.4935591 1.4935591 1.5887459 1.5887459 1.6547442 1.6547442 1.8166566 1.8166566 1.8797009 1.8797009 1.9216940 1.9216940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27928 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875674 -1.9875674 -1.9838060 -1.9838060 -1.9834807 -1.9834807 -1.9814371 -1.9814371 -1.9778237 -1.9778237 -1.9776987 -1.9776987 -1.9772527 -1.9772527 -1.9766315 -1.9766315 -1.9746123 -1.9746123 -1.9731255 -1.9731255 -0.3355589 -0.3355589 -0.2007500 -0.2007500 0.2216593 0.2216593 0.4055908 0.4055908 0.4814350 0.4814350 0.5346548 0.5346548 0.5386794 0.5386794 0.5531011 0.5531011 0.6113064 0.6113064 0.7685480 0.7685480 0.9457248 0.9457248 0.9510195 0.9510195 1.0236012 1.0236012 1.1247274 1.1247274 1.2868473 1.2868473 1.3826221 1.3826221 1.4938054 1.4938054 1.5883280 1.5883280 1.6550742 1.6550742 1.8172218 1.8172218 1.8794579 1.8794579 1.9212349 1.9212349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28041 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875673 -1.9875673 -1.9838060 -1.9838060 -1.9834808 -1.9834808 -1.9814371 -1.9814371 -1.9778234 -1.9778234 -1.9776989 -1.9776989 -1.9772526 -1.9772526 -1.9766313 -1.9766313 -1.9746118 -1.9746118 -1.9731259 -1.9731259 -0.3354605 -0.3354605 -0.2009642 -0.2009642 0.2220671 0.2220671 0.4054178 0.4054178 0.4815117 0.4815117 0.5345942 0.5345942 0.5386690 0.5386690 0.5530133 0.5530133 0.6113187 0.6113187 0.7681773 0.7681773 0.9457570 0.9457570 0.9511514 0.9511514 1.0234166 1.0234166 1.1250269 1.1250269 1.2868426 1.2868426 1.3827954 1.3827954 1.4940565 1.4940565 1.5879163 1.5879163 1.6554047 1.6554047 1.8177872 1.8177872 1.8792138 1.8792138 1.9207710 1.9207710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28153 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397153 -3.2397153 -3.2142309 -3.2142309 -1.9875688 -1.9875688 -1.9838089 -1.9838089 -1.9834814 -1.9834814 -1.9814587 -1.9814587 -1.9778355 -1.9778355 -1.9777151 -1.9777151 -1.9772559 -1.9772559 -1.9766369 -1.9766369 -1.9746137 -1.9746137 -1.9731420 -1.9731420 -0.3353622 -0.3353622 -0.2011784 -0.2011784 0.2224751 0.2224751 0.4052429 0.4052429 0.4815868 0.4815868 0.5345328 0.5345328 0.5386567 0.5386567 0.5529257 0.5529257 0.6113269 0.6113269 0.7678062 0.7678062 0.9457873 0.9457873 0.9512833 0.9512833 1.0232313 1.0232313 1.1253291 1.1253291 1.2868374 1.2868374 1.3829587 1.3829587 1.4943122 1.4943122 1.5875106 1.5875106 1.6557345 1.6557345 1.8183526 1.8183526 1.8789685 1.8789685 1.9203022 1.9203022 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28266 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397153 -3.2397153 -3.2142309 -3.2142309 -1.9875687 -1.9875687 -1.9838089 -1.9838089 -1.9834815 -1.9834815 -1.9814588 -1.9814588 -1.9778352 -1.9778352 -1.9777155 -1.9777155 -1.9772559 -1.9772559 -1.9766368 -1.9766368 -1.9746133 -1.9746133 -1.9731424 -1.9731424 -0.3352636 -0.3352636 -0.2013923 -0.2013923 0.2228835 0.2228835 0.4050688 0.4050688 0.4816614 0.4816614 0.5344724 0.5344724 0.5386464 0.5386464 0.5528399 0.5528399 0.6113391 0.6113391 0.7674372 0.7674372 0.9458165 0.9458165 0.9514160 0.9514160 1.0230460 1.0230460 1.1256350 1.1256350 1.2868321 1.2868321 1.3831135 1.3831135 1.4945725 1.4945725 1.5871116 1.5871116 1.6560658 1.6560658 1.8189185 1.8189185 1.8787224 1.8787224 1.9198291 1.9198291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28378 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397153 -3.2397153 -3.2142309 -3.2142309 -1.9875686 -1.9875686 -1.9838090 -1.9838090 -1.9834816 -1.9834816 -1.9814589 -1.9814589 -1.9778349 -1.9778349 -1.9777158 -1.9777158 -1.9772558 -1.9772558 -1.9766367 -1.9766367 -1.9746129 -1.9746129 -1.9731428 -1.9731428 -0.3351650 -0.3351650 -0.2016060 -0.2016060 0.2232922 0.2232922 0.4048943 0.4048943 0.4817350 0.4817350 0.5344123 0.5344123 0.5386360 0.5386360 0.5527551 0.5527551 0.6113513 0.6113513 0.7670690 0.7670690 0.9458441 0.9458441 0.9515493 0.9515493 1.0228603 1.0228603 1.1259441 1.1259441 1.2868266 1.2868266 1.3832590 1.3832590 1.4948372 1.4948372 1.5867189 1.5867189 1.6563974 1.6563974 1.8194845 1.8194845 1.8784752 1.8784752 1.9193517 1.9193517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28491 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397153 -3.2397153 -3.2142309 -3.2142309 -1.9875685 -1.9875685 -1.9838090 -1.9838090 -1.9834818 -1.9834818 -1.9814589 -1.9814589 -1.9778346 -1.9778346 -1.9777161 -1.9777161 -1.9772557 -1.9772557 -1.9766366 -1.9766366 -1.9746124 -1.9746124 -1.9731433 -1.9731433 -0.3350662 -0.3350662 -0.2018194 -0.2018194 0.2237012 0.2237012 0.4047192 0.4047192 0.4818075 0.4818075 0.5343523 0.5343523 0.5386257 0.5386257 0.5526714 0.5526714 0.6113635 0.6113635 0.7667018 0.7667018 0.9458703 0.9458703 0.9516830 0.9516830 1.0226743 1.0226743 1.1262563 1.1262563 1.2868208 1.2868208 1.3833954 1.3833954 1.4951062 1.4951062 1.5863329 1.5863329 1.6567295 1.6567295 1.8200507 1.8200507 1.8782271 1.8782271 1.9188699 1.9188699 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28604 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397153 -3.2397153 -3.2142309 -3.2142309 -1.9875684 -1.9875684 -1.9838091 -1.9838091 -1.9834819 -1.9834819 -1.9814590 -1.9814590 -1.9778343 -1.9778343 -1.9777165 -1.9777165 -1.9772556 -1.9772556 -1.9766365 -1.9766365 -1.9746120 -1.9746120 -1.9731437 -1.9731437 -0.3349673 -0.3349673 -0.2020327 -0.2020327 0.2241105 0.2241105 0.4045437 0.4045437 0.4818789 0.4818789 0.5342925 0.5342925 0.5386154 0.5386154 0.5525887 0.5525887 0.6113757 0.6113757 0.7663354 0.7663354 0.9458951 0.9458951 0.9518172 0.9518172 1.0224879 1.0224879 1.1265716 1.1265716 1.2868148 1.2868148 1.3835227 1.3835227 1.4953793 1.4953793 1.5859535 1.5859535 1.6570620 1.6570620 1.8206169 1.8206169 1.8779779 1.8779779 1.9183838 1.9183838 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28716 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142297 -3.2142297 -1.9875682 -1.9875682 -1.9838091 -1.9838091 -1.9834803 -1.9834803 -1.9814591 -1.9814591 -1.9778340 -1.9778340 -1.9777168 -1.9777168 -1.9772407 -1.9772407 -1.9766311 -1.9766311 -1.9746054 -1.9746054 -1.9731372 -1.9731372 -0.3348684 -0.3348684 -0.2022456 -0.2022456 0.2245202 0.2245202 0.4043692 0.4043692 0.4819516 0.4819516 0.5342354 0.5342354 0.5386051 0.5386051 0.5525138 0.5525138 0.6113878 0.6113878 0.7659732 0.7659732 0.9459194 0.9459194 0.9519518 0.9519518 1.0223012 1.0223012 1.1268925 1.1268925 1.2868086 1.2868086 1.3836421 1.3836421 1.4956568 1.4956568 1.5855814 1.5855814 1.6573948 1.6573948 1.8211836 1.8211836 1.8777278 1.8777278 1.9178962 1.9178962 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28829 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142297 -3.2142297 -1.9875681 -1.9875681 -1.9838092 -1.9838092 -1.9834804 -1.9834804 -1.9814592 -1.9814592 -1.9778337 -1.9778337 -1.9777171 -1.9777171 -1.9772407 -1.9772407 -1.9766310 -1.9766310 -1.9746050 -1.9746050 -1.9731376 -1.9731376 -0.3347693 -0.3347693 -0.2024584 -0.2024584 0.2249299 0.2249299 0.4041926 0.4041926 0.4820209 0.4820209 0.5341762 0.5341762 0.5385949 0.5385949 0.5524331 0.5524331 0.6113999 0.6113999 0.7656086 0.7656086 0.9459413 0.9459413 0.9520869 0.9520869 1.0221141 1.0221141 1.1272139 1.1272139 1.2868020 1.2868020 1.3837511 1.3837511 1.4959380 1.4959380 1.5852156 1.5852156 1.6577279 1.6577279 1.8217498 1.8217498 1.8774767 1.8774767 1.9174019 1.9174019 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28941 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142297 -3.2142297 -1.9875680 -1.9875680 -1.9838092 -1.9838092 -1.9834805 -1.9834805 -1.9814592 -1.9814592 -1.9778334 -1.9778334 -1.9777174 -1.9777174 -1.9772407 -1.9772407 -1.9766309 -1.9766309 -1.9746046 -1.9746046 -1.9731381 -1.9731381 -0.3346702 -0.3346702 -0.2026709 -0.2026709 0.2253398 0.2253398 0.4040154 0.4040154 0.4820891 0.4820891 0.5341172 0.5341172 0.5385846 0.5385846 0.5523534 0.5523534 0.6114120 0.6114120 0.7652449 0.7652449 0.9459619 0.9459619 0.9522224 0.9522224 1.0219266 1.0219266 1.1275382 1.1275382 1.2867953 1.2867953 1.3838511 1.3838511 1.4962229 1.4962229 1.5848567 1.5848567 1.6580614 1.6580614 1.8223159 1.8223159 1.8772246 1.8772246 1.9169036 1.9169036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29054 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875680 -1.9875680 -1.9838093 -1.9838093 -1.9834806 -1.9834806 -1.9814593 -1.9814593 -1.9778331 -1.9778331 -1.9777178 -1.9777178 -1.9772406 -1.9772406 -1.9766308 -1.9766308 -1.9746041 -1.9746041 -1.9731386 -1.9731386 -0.3345710 -0.3345710 -0.2028832 -0.2028832 0.2257500 0.2257500 0.4038377 0.4038377 0.4821563 0.4821563 0.5340585 0.5340585 0.5385744 0.5385744 0.5522747 0.5522747 0.6114241 0.6114241 0.7648821 0.7648821 0.9459811 0.9459811 0.9523584 0.9523584 1.0217389 1.0217389 1.1278654 1.1278654 1.2867883 1.2867883 1.3839420 1.3839420 1.4965114 1.4965114 1.5845049 1.5845049 1.6583953 1.6583953 1.8228818 1.8228818 1.8769716 1.8769716 1.9164014 1.9164014 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29167 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875679 -1.9875679 -1.9838093 -1.9838093 -1.9834807 -1.9834807 -1.9814594 -1.9814594 -1.9778328 -1.9778328 -1.9777181 -1.9777181 -1.9772406 -1.9772406 -1.9766306 -1.9766306 -1.9746037 -1.9746037 -1.9731390 -1.9731390 -0.3344717 -0.3344717 -0.2030952 -0.2030952 0.2261603 0.2261603 0.4036595 0.4036595 0.4822223 0.4822223 0.5340002 0.5340002 0.5385642 0.5385642 0.5521970 0.5521970 0.6114362 0.6114362 0.7645203 0.7645203 0.9459989 0.9459989 0.9524949 0.9524949 1.0215508 1.0215508 1.1281956 1.1281956 1.2867811 1.2867811 1.3840240 1.3840240 1.4968034 1.4968034 1.5841603 1.5841603 1.6587294 1.6587294 1.8234475 1.8234475 1.8767176 1.8767176 1.9158955 1.9158955 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29279 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875678 -1.9875678 -1.9838094 -1.9838094 -1.9834808 -1.9834808 -1.9814595 -1.9814595 -1.9778325 -1.9778325 -1.9777184 -1.9777184 -1.9772405 -1.9772405 -1.9766305 -1.9766305 -1.9746033 -1.9746033 -1.9731395 -1.9731395 -0.3343724 -0.3343724 -0.2033069 -0.2033069 0.2265708 0.2265708 0.4034808 0.4034808 0.4822872 0.4822872 0.5339422 0.5339422 0.5385541 0.5385541 0.5521203 0.5521203 0.6114482 0.6114482 0.7641594 0.7641594 0.9460154 0.9460154 0.9526318 0.9526318 1.0213624 1.0213624 1.1285286 1.1285286 1.2867736 1.2867736 1.3840971 1.3840971 1.4970986 1.4970986 1.5838229 1.5838229 1.6590638 1.6590638 1.8240129 1.8240129 1.8764628 1.8764628 1.9153859 1.9153859 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29392 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875677 -1.9875677 -1.9838094 -1.9838094 -1.9834810 -1.9834810 -1.9814595 -1.9814595 -1.9778321 -1.9778321 -1.9777188 -1.9777188 -1.9772405 -1.9772405 -1.9766304 -1.9766304 -1.9746029 -1.9746029 -1.9731399 -1.9731399 -0.3342730 -0.3342730 -0.2035183 -0.2035183 0.2269815 0.2269815 0.4033016 0.4033016 0.4823510 0.4823510 0.5338845 0.5338845 0.5385439 0.5385439 0.5520445 0.5520445 0.6114602 0.6114602 0.7637995 0.7637995 0.9460307 0.9460307 0.9527691 0.9527691 1.0211736 1.0211736 1.1288644 1.1288644 1.2867659 1.2867659 1.3841613 1.3841613 1.4973971 1.4973971 1.5834929 1.5834929 1.6593985 1.6593985 1.8245780 1.8245780 1.8762070 1.8762070 1.9148727 1.9148727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29505 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875676 -1.9875676 -1.9838095 -1.9838095 -1.9834811 -1.9834811 -1.9814596 -1.9814596 -1.9778318 -1.9778318 -1.9777191 -1.9777191 -1.9772404 -1.9772404 -1.9766303 -1.9766303 -1.9746024 -1.9746024 -1.9731403 -1.9731403 -0.3341735 -0.3341735 -0.2037295 -0.2037295 0.2273923 0.2273923 0.4031218 0.4031218 0.4824137 0.4824137 0.5338273 0.5338273 0.5385338 0.5385338 0.5519698 0.5519698 0.6114721 0.6114721 0.7634406 0.7634406 0.9460446 0.9460446 0.9529069 0.9529069 1.0209845 1.0209845 1.1292030 1.1292030 1.2867580 1.2867580 1.3842168 1.3842168 1.4976985 1.4976985 1.5831704 1.5831704 1.6597335 1.6597335 1.8251426 1.8251426 1.8759503 1.8759503 1.9143561 1.9143561 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29617 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875675 -1.9875675 -1.9838095 -1.9838095 -1.9834812 -1.9834812 -1.9814597 -1.9814597 -1.9778315 -1.9778315 -1.9777194 -1.9777194 -1.9772404 -1.9772404 -1.9766302 -1.9766302 -1.9746020 -1.9746020 -1.9731408 -1.9731408 -0.3340740 -0.3340740 -0.2039403 -0.2039403 0.2278032 0.2278032 0.4029415 0.4029415 0.4824753 0.4824753 0.5337704 0.5337704 0.5385237 0.5385237 0.5518959 0.5518959 0.6114841 0.6114841 0.7630826 0.7630826 0.9460573 0.9460573 0.9530452 0.9530452 1.0207951 1.0207951 1.1295444 1.1295444 1.2867498 1.2867498 1.3842635 1.3842635 1.4980027 1.4980027 1.5828555 1.5828555 1.6600688 1.6600688 1.8257069 1.8257069 1.8756927 1.8756927 1.9138361 1.9138361 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29730 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875674 -1.9875674 -1.9838096 -1.9838096 -1.9834813 -1.9834813 -1.9814597 -1.9814597 -1.9778312 -1.9778312 -1.9777197 -1.9777197 -1.9772403 -1.9772403 -1.9766301 -1.9766301 -1.9746016 -1.9746016 -1.9731412 -1.9731412 -0.3339745 -0.3339745 -0.2041508 -0.2041508 0.2282143 0.2282143 0.4027607 0.4027607 0.4825358 0.4825358 0.5337139 0.5337139 0.5385136 0.5385136 0.5518231 0.5518231 0.6114960 0.6114960 0.7627257 0.7627257 0.9460688 0.9460688 0.9531839 0.9531839 1.0206054 1.0206054 1.1298885 1.1298885 1.2867415 1.2867415 1.3843015 1.3843015 1.4983095 1.4983095 1.5825483 1.5825483 1.6604042 1.6604042 1.8262705 1.8262705 1.8754342 1.8754342 1.9133129 1.9133129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29842 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875673 -1.9875673 -1.9838096 -1.9838096 -1.9834814 -1.9834814 -1.9814598 -1.9814598 -1.9778309 -1.9778309 -1.9777201 -1.9777201 -1.9772403 -1.9772403 -1.9766299 -1.9766299 -1.9746011 -1.9746011 -1.9731417 -1.9731417 -0.3338749 -0.3338749 -0.2043610 -0.2043610 0.2286254 0.2286254 0.4025794 0.4025794 0.4825951 0.4825951 0.5336579 0.5336579 0.5385036 0.5385036 0.5517512 0.5517512 0.6115078 0.6115078 0.7623697 0.7623697 0.9460791 0.9460791 0.9533230 0.9533230 1.0204153 1.0204153 1.1302352 1.1302352 1.2867329 1.2867329 1.3843310 1.3843310 1.4986187 1.4986187 1.5822490 1.5822490 1.6607399 1.6607399 1.8268336 1.8268336 1.8751749 1.8751749 1.9127866 1.9127866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29955 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875672 -1.9875672 -1.9838096 -1.9838096 -1.9834815 -1.9834815 -1.9814599 -1.9814599 -1.9778306 -1.9778306 -1.9777204 -1.9777204 -1.9772402 -1.9772402 -1.9766298 -1.9766298 -1.9746007 -1.9746007 -1.9731421 -1.9731421 -0.3337752 -0.3337752 -0.2045709 -0.2045709 0.2290366 0.2290366 0.4023975 0.4023975 0.4826533 0.4826533 0.5336023 0.5336023 0.5384936 0.5384936 0.5516803 0.5516803 0.6115197 0.6115197 0.7620147 0.7620147 0.9460881 0.9460881 0.9534626 0.9534626 1.0202249 1.0202249 1.1305846 1.1305846 1.2867241 1.2867241 1.3843519 1.3843519 1.4989302 1.4989302 1.5819576 1.5819576 1.6610759 1.6610759 1.8273960 1.8273960 1.8749148 1.8749148 1.9122573 1.9122573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30068 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875671 -1.9875671 -1.9838097 -1.9838097 -1.9834817 -1.9834817 -1.9814599 -1.9814599 -1.9778303 -1.9778303 -1.9777207 -1.9777207 -1.9772402 -1.9772402 -1.9766297 -1.9766297 -1.9746003 -1.9746003 -1.9731426 -1.9731426 -0.3336756 -0.3336756 -0.2047804 -0.2047804 0.2294479 0.2294479 0.4022152 0.4022152 0.4827103 0.4827103 0.5335473 0.5335473 0.5384836 0.5384836 0.5516102 0.5516102 0.6115315 0.6115315 0.7616608 0.7616608 0.9460960 0.9460960 0.9536027 0.9536027 1.0200343 1.0200343 1.1309366 1.1309366 1.2867151 1.2867151 1.3843644 1.3843644 1.4992437 1.4992437 1.5816742 1.5816742 1.6614120 1.6614120 1.8279576 1.8279576 1.8746538 1.8746538 1.9117251 1.9117251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30180 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875670 -1.9875670 -1.9838097 -1.9838097 -1.9834818 -1.9834818 -1.9814600 -1.9814600 -1.9778299 -1.9778299 -1.9777210 -1.9777210 -1.9772401 -1.9772401 -1.9766296 -1.9766296 -1.9745999 -1.9745999 -1.9731430 -1.9731430 -0.3335758 -0.3335758 -0.2049895 -0.2049895 0.2298593 0.2298593 0.4020323 0.4020323 0.4827662 0.4827662 0.5334927 0.5334927 0.5384736 0.5384736 0.5515411 0.5515411 0.6115433 0.6115433 0.7613079 0.7613079 0.9461028 0.9461028 0.9537432 0.9537432 1.0198433 1.0198433 1.1312911 1.1312911 1.2867058 1.2867058 1.3843685 1.3843685 1.4995591 1.4995591 1.5813990 1.5813990 1.6617483 1.6617483 1.8285183 1.8285183 1.8743920 1.8743920 1.9111901 1.9111901 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30293 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875669 -1.9875669 -1.9838098 -1.9838098 -1.9834819 -1.9834819 -1.9814601 -1.9814601 -1.9778296 -1.9778296 -1.9777213 -1.9777213 -1.9772401 -1.9772401 -1.9766295 -1.9766295 -1.9745994 -1.9745994 -1.9731434 -1.9731434 -0.3334761 -0.3334761 -0.2051983 -0.2051983 0.2302706 0.2302706 0.4018490 0.4018490 0.4828210 0.4828210 0.5334386 0.5334386 0.5384637 0.5384637 0.5514730 0.5514730 0.6115550 0.6115550 0.7609560 0.7609560 0.9461084 0.9461084 0.9538841 0.9538841 1.0196520 1.0196520 1.1316482 1.1316482 1.2866963 1.2866963 1.3843644 1.3843644 1.4998761 1.4998761 1.5811322 1.5811322 1.6620848 1.6620848 1.8290781 1.8290781 1.8741294 1.8741294 1.9106526 1.9106526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30405 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875668 -1.9875668 -1.9838098 -1.9838098 -1.9834820 -1.9834820 -1.9814601 -1.9814601 -1.9778293 -1.9778293 -1.9777217 -1.9777217 -1.9772400 -1.9772400 -1.9766294 -1.9766294 -1.9745990 -1.9745990 -1.9731439 -1.9731439 -0.3333764 -0.3333764 -0.2054068 -0.2054068 0.2306820 0.2306820 0.4016651 0.4016651 0.4828745 0.4828745 0.5333850 0.5333850 0.5384538 0.5384538 0.5514057 0.5514057 0.6115668 0.6115668 0.7606052 0.7606052 0.9461129 0.9461129 0.9540255 0.9540255 1.0194604 1.0194604 1.1320077 1.1320077 1.2866867 1.2866867 1.3843520 1.3843520 1.5001946 1.5001946 1.5808737 1.5808737 1.6624214 1.6624214 1.8296369 1.8296369 1.8738660 1.8738660 1.9101125 1.9101125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30518 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875667 -1.9875667 -1.9838099 -1.9838099 -1.9834821 -1.9834821 -1.9814602 -1.9814602 -1.9778290 -1.9778290 -1.9777220 -1.9777220 -1.9772400 -1.9772400 -1.9766292 -1.9766292 -1.9745986 -1.9745986 -1.9731443 -1.9731443 -0.3332766 -0.3332766 -0.2056148 -0.2056148 0.2310934 0.2310934 0.4014807 0.4014807 0.4829270 0.4829270 0.5333320 0.5333320 0.5384439 0.5384439 0.5513393 0.5513393 0.6115785 0.6115785 0.7602555 0.7602555 0.9461163 0.9461163 0.9541673 0.9541673 1.0192686 1.0192686 1.1323697 1.1323697 1.2866768 1.2866768 1.3843315 1.3843315 1.5005143 1.5005143 1.5806238 1.5806238 1.6627582 1.6627582 1.8301945 1.8301945 1.8736018 1.8736018 1.9095701 1.9095701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30631 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875666 -1.9875666 -1.9838099 -1.9838099 -1.9834822 -1.9834822 -1.9814603 -1.9814603 -1.9778287 -1.9778287 -1.9777223 -1.9777223 -1.9772399 -1.9772399 -1.9766291 -1.9766291 -1.9745982 -1.9745982 -1.9731447 -1.9731447 -0.3331768 -0.3331768 -0.2058225 -0.2058225 0.2315048 0.2315048 0.4012958 0.4012958 0.4829782 0.4829782 0.5332796 0.5332796 0.5384340 0.5384340 0.5512738 0.5512738 0.6115901 0.6115901 0.7599068 0.7599068 0.9461186 0.9461186 0.9543096 0.9543096 1.0190764 1.0190764 1.1327340 1.1327340 1.2866667 1.2866667 1.3843030 1.3843030 1.5008350 1.5008350 1.5803826 1.5803826 1.6630951 1.6630951 1.8307509 1.8307509 1.8733369 1.8733369 1.9090255 1.9090255 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30743 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875665 -1.9875665 -1.9838099 -1.9838099 -1.9834823 -1.9834823 -1.9814603 -1.9814603 -1.9778284 -1.9778284 -1.9777226 -1.9777226 -1.9772398 -1.9772398 -1.9766290 -1.9766290 -1.9745977 -1.9745977 -1.9731452 -1.9731452 -0.3330771 -0.3330771 -0.2060297 -0.2060297 0.2319162 0.2319162 0.4011105 0.4011105 0.4830283 0.4830283 0.5332277 0.5332277 0.5384242 0.5384242 0.5512092 0.5512092 0.6116017 0.6116017 0.7595592 0.7595592 0.9461199 0.9461199 0.9544522 0.9544522 1.0188839 1.0188839 1.1331008 1.1331008 1.2866564 1.2866564 1.3842665 1.3842665 1.5011565 1.5011565 1.5801502 1.5801502 1.6634321 1.6634321 1.8313060 1.8313060 1.8730712 1.8730712 1.9084788 1.9084788 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30856 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875664 -1.9875664 -1.9838100 -1.9838100 -1.9834824 -1.9834824 -1.9814604 -1.9814604 -1.9778280 -1.9778280 -1.9777230 -1.9777230 -1.9772398 -1.9772398 -1.9766289 -1.9766289 -1.9745973 -1.9745973 -1.9731456 -1.9731456 -0.3329773 -0.3329773 -0.2062366 -0.2062366 0.2323275 0.2323275 0.4009246 0.4009246 0.4830772 0.4830772 0.5331764 0.5331764 0.5384144 0.5384144 0.5511455 0.5511455 0.6116133 0.6116133 0.7592128 0.7592128 0.9461202 0.9461202 0.9545954 0.9545954 1.0186912 1.0186912 1.1334698 1.1334698 1.2866459 1.2866459 1.3842222 1.3842222 1.5014786 1.5014786 1.5799267 1.5799267 1.6637692 1.6637692 1.8318597 1.8318597 1.8728048 1.8728048 1.9079302 1.9079302 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30968 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875663 -1.9875663 -1.9838100 -1.9838100 -1.9834825 -1.9834825 -1.9814605 -1.9814605 -1.9778277 -1.9778277 -1.9777233 -1.9777233 -1.9772397 -1.9772397 -1.9766288 -1.9766288 -1.9745969 -1.9745969 -1.9731460 -1.9731460 -0.3328776 -0.3328776 -0.2064430 -0.2064430 0.2327388 0.2327388 0.4007382 0.4007382 0.4831250 0.4831250 0.5331258 0.5331258 0.5384046 0.5384046 0.5510827 0.5510827 0.6116249 0.6116249 0.7588674 0.7588674 0.9461195 0.9461195 0.9547390 0.9547390 1.0184982 1.0184982 1.1338412 1.1338412 1.2866352 1.2866352 1.3841701 1.3841701 1.5018010 1.5018010 1.5797123 1.5797123 1.6641063 1.6641063 1.8324117 1.8324117 1.8725377 1.8725377 1.9073799 1.9073799 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8212.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31081 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875662 -1.9875662 -1.9838101 -1.9838101 -1.9834827 -1.9834827 -1.9814605 -1.9814605 -1.9778274 -1.9778274 -1.9777236 -1.9777236 -1.9772397 -1.9772397 -1.9766286 -1.9766286 -1.9745964 -1.9745964 -1.9731464 -1.9731464 -0.3327778 -0.3327778 -0.2066490 -0.2066490 0.2331500 0.2331500 0.4005514 0.4005514 0.4831715 0.4831715 0.5330758 0.5330758 0.5383949 0.5383949 0.5510206 0.5510206 0.6116364 0.6116364 0.7585232 0.7585232 0.9461177 0.9461177 0.9548830 0.9548830 1.0183049 1.0183049 1.1342148 1.1342148 1.2866243 1.2866243 1.3841104 1.3841104 1.5021236 1.5021236 1.5795070 1.5795070 1.6644436 1.6644436 1.8329621 1.8329621 1.8722700 1.8722700 1.9068280 1.9068280 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31194 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875661 -1.9875661 -1.9838101 -1.9838101 -1.9834828 -1.9834828 -1.9814606 -1.9814606 -1.9778271 -1.9778271 -1.9777239 -1.9777239 -1.9772396 -1.9772396 -1.9766285 -1.9766285 -1.9745960 -1.9745960 -1.9731469 -1.9731469 -0.3326781 -0.3326781 -0.2068546 -0.2068546 0.2335611 0.2335611 0.4003640 0.4003640 0.4832169 0.4832169 0.5330265 0.5330265 0.5383852 0.5383852 0.5509595 0.5509595 0.6116479 0.6116479 0.7581801 0.7581801 0.9461150 0.9461150 0.9550274 0.9550274 1.0181113 1.0181113 1.1345905 1.1345905 1.2866131 1.2866131 1.3840431 1.3840431 1.5024461 1.5024461 1.5793110 1.5793110 1.6647809 1.6647809 1.8335107 1.8335107 1.8720015 1.8720015 1.9062746 1.9062746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31306 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875660 -1.9875660 -1.9838101 -1.9838101 -1.9834829 -1.9834829 -1.9814606 -1.9814606 -1.9778268 -1.9778268 -1.9777242 -1.9777242 -1.9772396 -1.9772396 -1.9766284 -1.9766284 -1.9745956 -1.9745956 -1.9731473 -1.9731473 -0.3325784 -0.3325784 -0.2070597 -0.2070597 0.2339721 0.2339721 0.4001762 0.4001762 0.4832611 0.4832611 0.5329778 0.5329778 0.5383755 0.5383755 0.5508991 0.5508991 0.6116593 0.6116593 0.7578381 0.7578381 0.9461114 0.9461114 0.9551723 0.9551723 1.0179174 1.0179174 1.1349685 1.1349685 1.2866018 1.2866018 1.3839683 1.3839683 1.5027682 1.5027682 1.5791245 1.5791245 1.6651182 1.6651182 1.8340574 1.8340574 1.8717324 1.8717324 1.9057200 1.9057200 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31419 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875659 -1.9875659 -1.9838102 -1.9838102 -1.9834830 -1.9834830 -1.9814607 -1.9814607 -1.9778265 -1.9778265 -1.9777245 -1.9777245 -1.9772395 -1.9772395 -1.9766283 -1.9766283 -1.9745952 -1.9745952 -1.9731477 -1.9731477 -0.3324787 -0.3324787 -0.2072643 -0.2072643 0.2343830 0.2343830 0.3999879 0.3999879 0.4833042 0.4833042 0.5329298 0.5329298 0.5383659 0.5383659 0.5508396 0.5508396 0.6116707 0.6116707 0.7574973 0.7574973 0.9461068 0.9461068 0.9553176 0.9553176 1.0177233 1.0177233 1.1353486 1.1353486 1.2865903 1.2865903 1.3838862 1.3838862 1.5030898 1.5030898 1.5789475 1.5789475 1.6654555 1.6654555 1.8346019 1.8346019 1.8714626 1.8714626 1.9051644 1.9051644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31532 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875658 -1.9875658 -1.9838102 -1.9838102 -1.9834831 -1.9834831 -1.9814608 -1.9814608 -1.9778261 -1.9778261 -1.9777248 -1.9777248 -1.9772394 -1.9772394 -1.9766282 -1.9766282 -1.9745947 -1.9745947 -1.9731481 -1.9731481 -0.3323791 -0.3323791 -0.2074685 -0.2074685 0.2347937 0.2347937 0.3997991 0.3997991 0.4833460 0.4833460 0.5328825 0.5328825 0.5383563 0.5383563 0.5507809 0.5507809 0.6116821 0.6116821 0.7571577 0.7571577 0.9461013 0.9461013 0.9554634 0.9554634 1.0175289 1.0175289 1.1357307 1.1357307 1.2865786 1.2865786 1.3837968 1.3837968 1.5034107 1.5034107 1.5787802 1.5787802 1.6657929 1.6657929 1.8351442 1.8351442 1.8711922 1.8711922 1.9046078 1.9046078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31644 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875657 -1.9875657 -1.9838103 -1.9838103 -1.9834832 -1.9834832 -1.9814608 -1.9814608 -1.9778258 -1.9778258 -1.9777252 -1.9777252 -1.9772394 -1.9772394 -1.9766280 -1.9766280 -1.9745943 -1.9745943 -1.9731485 -1.9731485 -0.3322795 -0.3322795 -0.2076723 -0.2076723 0.2352042 0.2352042 0.3996098 0.3996098 0.4833867 0.4833867 0.5328359 0.5328359 0.5383467 0.5383467 0.5507231 0.5507231 0.6116935 0.6116935 0.7568192 0.7568192 0.9460950 0.9460950 0.9556096 0.9556096 1.0173343 1.0173343 1.1361149 1.1361149 1.2865666 1.2865666 1.3837002 1.3837002 1.5037305 1.5037305 1.5786228 1.5786228 1.6661302 1.6661302 1.8356842 1.8356842 1.8709212 1.8709212 1.9040506 1.9040506 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31757 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875656 -1.9875656 -1.9838103 -1.9838103 -1.9834833 -1.9834833 -1.9814609 -1.9814609 -1.9778255 -1.9778255 -1.9777255 -1.9777255 -1.9772393 -1.9772393 -1.9766279 -1.9766279 -1.9745939 -1.9745939 -1.9731489 -1.9731489 -0.3321800 -0.3321800 -0.2078755 -0.2078755 0.2356146 0.2356146 0.3994201 0.3994201 0.4834262 0.4834262 0.5327901 0.5327901 0.5383372 0.5383372 0.5506660 0.5506660 0.6117048 0.6117048 0.7564819 0.7564819 0.9460877 0.9460877 0.9557562 0.9557562 1.0171394 1.0171394 1.1365011 1.1365011 1.2865545 1.2865545 1.3835966 1.3835966 1.5040491 1.5040491 1.5784752 1.5784752 1.6664675 1.6664675 1.8362215 1.8362215 1.8706496 1.8706496 1.9034930 1.9034930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31869 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875655 -1.9875655 -1.9838103 -1.9838103 -1.9834834 -1.9834834 -1.9814609 -1.9814609 -1.9778252 -1.9778252 -1.9777258 -1.9777258 -1.9772392 -1.9772392 -1.9766278 -1.9766278 -1.9745934 -1.9745934 -1.9731493 -1.9731493 -0.3320805 -0.3320805 -0.2080782 -0.2080782 0.2360248 0.2360248 0.3992299 0.3992299 0.4834645 0.4834645 0.5327450 0.5327450 0.5383277 0.5383277 0.5506097 0.5506097 0.6117160 0.6117160 0.7561459 0.7561459 0.9460796 0.9460796 0.9559032 0.9559032 1.0169442 1.0169442 1.1368892 1.1368892 1.2865422 1.2865422 1.3834861 1.3834861 1.5043662 1.5043662 1.5783377 1.5783377 1.6668047 1.6668047 1.8367562 1.8367562 1.8703775 1.8703775 1.9029351 1.9029351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 114.986624002457 Maximum CPU time: 108.240000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31982 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875653 -1.9875653 -1.9838104 -1.9838104 -1.9834835 -1.9834835 -1.9814610 -1.9814610 -1.9778249 -1.9778249 -1.9777261 -1.9777261 -1.9772392 -1.9772392 -1.9766277 -1.9766277 -1.9745930 -1.9745930 -1.9731498 -1.9731498 -0.3319810 -0.3319810 -0.2082805 -0.2082805 0.2364348 0.2364348 0.3990392 0.3990392 0.4835016 0.4835016 0.5327006 0.5327006 0.5383182 0.5383182 0.5505542 0.5505542 0.6117272 0.6117272 0.7558110 0.7558110 0.9460707 0.9460707 0.9560507 0.9560507 1.0167488 1.0167488 1.1372793 1.1372793 1.2865297 1.2865297 1.3833686 1.3833686 1.5046816 1.5046816 1.5782104 1.5782104 1.6671419 1.6671419 1.8372879 1.8372879 1.8701047 1.8701047 1.9023771 1.9023771 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32095 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875679 -1.9875679 -1.9838104 -1.9838104 -1.9834918 -1.9834918 -1.9814611 -1.9814611 -1.9778245 -1.9778245 -1.9777264 -1.9777264 -1.9772576 -1.9772576 -1.9766303 -1.9766303 -1.9746053 -1.9746053 -1.9731538 -1.9731538 -0.3318817 -0.3318817 -0.2084823 -0.2084823 0.2368435 0.2368435 0.3988478 0.3988478 0.4835370 0.4835370 0.5326569 0.5326569 0.5383088 0.5383088 0.5504975 0.5504975 0.6117384 0.6117384 0.7554756 0.7554756 0.9460604 0.9460604 0.9561986 0.9561986 1.0165531 1.0165531 1.1376710 1.1376710 1.2865167 1.2865167 1.3832441 1.3832441 1.5049945 1.5049945 1.5780923 1.5780923 1.6674790 1.6674790 1.8378143 1.8378143 1.8698315 1.8698315 1.9018163 1.9018163 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32207 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875678 -1.9875678 -1.9838104 -1.9838104 -1.9834919 -1.9834919 -1.9814611 -1.9814611 -1.9778242 -1.9778242 -1.9777267 -1.9777267 -1.9772575 -1.9772575 -1.9766302 -1.9766302 -1.9746049 -1.9746049 -1.9731542 -1.9731542 -0.3317824 -0.3317824 -0.2086835 -0.2086835 0.2372530 0.2372530 0.3986563 0.3986563 0.4835717 0.4835717 0.5326141 0.5326141 0.5382994 0.5382994 0.5504436 0.5504436 0.6117495 0.6117495 0.7551432 0.7551432 0.9460499 0.9460499 0.9563469 0.9563469 1.0163572 1.0163572 1.1380648 1.1380648 1.2865038 1.2865038 1.3831133 1.3831133 1.5053058 1.5053058 1.5779857 1.5779857 1.6678160 1.6678160 1.8383395 1.8383395 1.8695577 1.8695577 1.9012590 1.9012590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32320 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875677 -1.9875677 -1.9838105 -1.9838105 -1.9834920 -1.9834920 -1.9814612 -1.9814612 -1.9778239 -1.9778239 -1.9777270 -1.9777270 -1.9772575 -1.9772575 -1.9766301 -1.9766301 -1.9746045 -1.9746045 -1.9731546 -1.9731546 -0.3316832 -0.3316832 -0.2088842 -0.2088842 0.2376622 0.2376622 0.3984643 0.3984643 0.4836053 0.4836053 0.5325721 0.5325721 0.5382900 0.5382900 0.5503903 0.5503903 0.6117606 0.6117606 0.7548121 0.7548121 0.9460386 0.9460386 0.9564957 0.9564957 1.0161610 1.0161610 1.1384604 1.1384604 1.2864907 1.2864907 1.3829760 1.3829760 1.5056148 1.5056148 1.5778896 1.5778896 1.6681528 1.6681528 1.8388612 1.8388612 1.8692834 1.8692834 1.9007025 1.9007025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32432 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875676 -1.9875676 -1.9838105 -1.9838105 -1.9834921 -1.9834921 -1.9814612 -1.9814612 -1.9778236 -1.9778236 -1.9777273 -1.9777273 -1.9772574 -1.9772574 -1.9766300 -1.9766300 -1.9746041 -1.9746041 -1.9731550 -1.9731550 -0.3315840 -0.3315840 -0.2090843 -0.2090843 0.2380712 0.2380712 0.3982718 0.3982718 0.4836377 0.4836377 0.5325309 0.5325309 0.5382807 0.5382807 0.5503378 0.5503378 0.6117717 0.6117717 0.7544822 0.7544822 0.9460265 0.9460265 0.9566448 0.9566448 1.0159646 1.0159646 1.1388577 1.1388577 1.2864774 1.2864774 1.3828323 1.3828323 1.5059211 1.5059211 1.5778042 1.5778042 1.6684896 1.6684896 1.8393791 1.8393791 1.8690087 1.8690087 1.9001470 1.9001470 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32545 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875675 -1.9875675 -1.9838105 -1.9838105 -1.9834922 -1.9834922 -1.9814613 -1.9814613 -1.9778233 -1.9778233 -1.9777276 -1.9777276 -1.9772574 -1.9772574 -1.9766299 -1.9766299 -1.9746037 -1.9746037 -1.9731555 -1.9731555 -0.3314850 -0.3314850 -0.2092839 -0.2092839 0.2384799 0.2384799 0.3980789 0.3980789 0.4836689 0.4836689 0.5324905 0.5324905 0.5382714 0.5382714 0.5502861 0.5502861 0.6117827 0.6117827 0.7541536 0.7541536 0.9460137 0.9460137 0.9567944 0.9567944 1.0157680 1.0157680 1.1392568 1.1392568 1.2864639 1.2864639 1.3826823 1.3826823 1.5062247 1.5062247 1.5777295 1.5777295 1.6688262 1.6688262 1.8398930 1.8398930 1.8687335 1.8687335 1.8995927 1.8995927 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32658 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875674 -1.9875674 -1.9838106 -1.9838106 -1.9834923 -1.9834923 -1.9814613 -1.9814613 -1.9778229 -1.9778229 -1.9777279 -1.9777279 -1.9772573 -1.9772573 -1.9766298 -1.9766298 -1.9746033 -1.9746033 -1.9731559 -1.9731559 -0.3313860 -0.3313860 -0.2094829 -0.2094829 0.2388882 0.2388882 0.3978856 0.3978856 0.4836990 0.4836990 0.5324510 0.5324510 0.5382621 0.5382621 0.5502350 0.5502350 0.6117937 0.6117937 0.7538262 0.7538262 0.9460002 0.9460002 0.9569445 0.9569445 1.0155711 1.0155711 1.1396575 1.1396575 1.2864502 1.2864502 1.3825261 1.3825261 1.5065252 1.5065252 1.5776656 1.5776656 1.6691626 1.6691626 1.8404026 1.8404026 1.8684578 1.8684578 1.8990401 1.8990401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32770 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875673 -1.9875673 -1.9838106 -1.9838106 -1.9834925 -1.9834925 -1.9814614 -1.9814614 -1.9778226 -1.9778226 -1.9777282 -1.9777282 -1.9772573 -1.9772573 -1.9766297 -1.9766297 -1.9746029 -1.9746029 -1.9731563 -1.9731563 -0.3312871 -0.3312871 -0.2096813 -0.2096813 0.2392962 0.2392962 0.3976918 0.3976918 0.4837279 0.4837279 0.5324123 0.5324123 0.5382529 0.5382529 0.5501847 0.5501847 0.6118046 0.6118046 0.7535002 0.7535002 0.9459859 0.9459859 0.9570949 0.9570949 1.0153740 1.0153740 1.1400598 1.1400598 1.2864363 1.2864363 1.3823638 1.3823638 1.5068224 1.5068224 1.5776128 1.5776128 1.6694988 1.6694988 1.8409076 1.8409076 1.8681817 1.8681817 1.8984894 1.8984894 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32883 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875672 -1.9875672 -1.9838106 -1.9838106 -1.9834926 -1.9834926 -1.9814614 -1.9814614 -1.9778223 -1.9778223 -1.9777285 -1.9777285 -1.9772572 -1.9772572 -1.9766296 -1.9766296 -1.9746025 -1.9746025 -1.9731567 -1.9731567 -0.3311884 -0.3311884 -0.2098792 -0.2098792 0.2397039 0.2397039 0.3974977 0.3974977 0.4837556 0.4837556 0.5323744 0.5323744 0.5382437 0.5382437 0.5501351 0.5501351 0.6118155 0.6118155 0.7531754 0.7531754 0.9459710 0.9459710 0.9572458 0.9572458 1.0151767 1.0151767 1.1404637 1.1404637 1.2864222 1.2864222 1.3821955 1.3821955 1.5071162 1.5071162 1.5775709 1.5775709 1.6698348 1.6698348 1.8414076 1.8414076 1.8679053 1.8679053 1.8979409 1.8979409 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32995 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875671 -1.9875671 -1.9838107 -1.9838107 -1.9834927 -1.9834927 -1.9814615 -1.9814615 -1.9778220 -1.9778220 -1.9777288 -1.9777288 -1.9772572 -1.9772572 -1.9766295 -1.9766295 -1.9746021 -1.9746021 -1.9731571 -1.9731571 -0.3310898 -0.3310898 -0.2100765 -0.2100765 0.2401111 0.2401111 0.3973031 0.3973031 0.4837822 0.4837822 0.5323374 0.5323374 0.5382346 0.5382346 0.5500862 0.5500862 0.6118263 0.6118263 0.7528520 0.7528520 0.9459554 0.9459554 0.9573971 0.9573971 1.0149791 1.0149791 1.1408692 1.1408692 1.2864080 1.2864080 1.3820214 1.3820214 1.5074063 1.5074063 1.5775402 1.5775402 1.6701706 1.6701706 1.8419025 1.8419025 1.8676284 1.8676284 1.8973951 1.8973951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33108 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875670 -1.9875670 -1.9838107 -1.9838107 -1.9834928 -1.9834928 -1.9814616 -1.9814616 -1.9778217 -1.9778217 -1.9777291 -1.9777291 -1.9772571 -1.9772571 -1.9766294 -1.9766294 -1.9746018 -1.9746018 -1.9731575 -1.9731575 -0.3309912 -0.3309912 -0.2102731 -0.2102731 0.2405180 0.2405180 0.3971081 0.3971081 0.4838076 0.4838076 0.5323013 0.5323013 0.5382254 0.5382254 0.5500379 0.5500379 0.6118371 0.6118371 0.7525299 0.7525299 0.9459392 0.9459392 0.9575488 0.9575488 1.0147813 1.0147813 1.1412762 1.1412762 1.2863935 1.2863935 1.3818415 1.3818415 1.5076926 1.5076926 1.5775208 1.5775208 1.6705062 1.6705062 1.8423918 1.8423918 1.8673512 1.8673512 1.8968522 1.8968522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33221 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875669 -1.9875669 -1.9838107 -1.9838107 -1.9834929 -1.9834929 -1.9814616 -1.9814616 -1.9778214 -1.9778214 -1.9777294 -1.9777294 -1.9772571 -1.9772571 -1.9766293 -1.9766293 -1.9746014 -1.9746014 -1.9731579 -1.9731579 -0.3308928 -0.3308928 -0.2104692 -0.2104692 0.2409245 0.2409245 0.3969127 0.3969127 0.4838319 0.4838319 0.5322660 0.5322660 0.5382164 0.5382164 0.5499904 0.5499904 0.6118479 0.6118479 0.7522092 0.7522092 0.9459223 0.9459223 0.9577009 0.9577009 1.0145833 1.0145833 1.1416846 1.1416846 1.2863788 1.2863788 1.3816560 1.3816560 1.5079748 1.5079748 1.5775126 1.5775126 1.6708415 1.6708415 1.8428752 1.8428752 1.8670736 1.8670736 1.8963128 1.8963128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33333 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875668 -1.9875668 -1.9838108 -1.9838108 -1.9834930 -1.9834930 -1.9814617 -1.9814617 -1.9778210 -1.9778210 -1.9777297 -1.9777297 -1.9772570 -1.9772570 -1.9766292 -1.9766292 -1.9746010 -1.9746010 -1.9731582 -1.9731582 -0.3307946 -0.3307946 -0.2106646 -0.2106646 0.2413305 0.2413305 0.3967169 0.3967169 0.4838550 0.4838550 0.5322316 0.5322316 0.5382073 0.5382073 0.5499435 0.5499435 0.6118586 0.6118586 0.7518898 0.7518898 0.9459048 0.9459048 0.9578534 0.9578534 1.0143851 1.0143851 1.1420945 1.1420945 1.2863640 1.2863640 1.3814649 1.3814649 1.5082528 1.5082528 1.5775158 1.5775158 1.6711765 1.6711765 1.8433523 1.8433523 1.8667958 1.8667958 1.8957772 1.8957772 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33446 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875667 -1.9875667 -1.9838108 -1.9838108 -1.9834931 -1.9834931 -1.9814617 -1.9814617 -1.9778207 -1.9778207 -1.9777300 -1.9777300 -1.9772570 -1.9772570 -1.9766291 -1.9766291 -1.9746006 -1.9746006 -1.9731586 -1.9731586 -0.3306964 -0.3306964 -0.2108594 -0.2108594 0.2417361 0.2417361 0.3965207 0.3965207 0.4838770 0.4838770 0.5321981 0.5321981 0.5381984 0.5381984 0.5498972 0.5498972 0.6118692 0.6118692 0.7515717 0.7515717 0.9458868 0.9458868 0.9580064 0.9580064 1.0141867 1.0141867 1.1425057 1.1425057 1.2863490 1.2863490 1.3812684 1.3812684 1.5085263 1.5085263 1.5775305 1.5775305 1.6715112 1.6715112 1.8438227 1.8438227 1.8665176 1.8665176 1.8952459 1.8952459 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33559 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875666 -1.9875666 -1.9838108 -1.9838108 -1.9834932 -1.9834932 -1.9814618 -1.9814618 -1.9778204 -1.9778204 -1.9777303 -1.9777303 -1.9772569 -1.9772569 -1.9766290 -1.9766290 -1.9746002 -1.9746002 -1.9731590 -1.9731590 -0.3305985 -0.3305985 -0.2110536 -0.2110536 0.2421412 0.2421412 0.3963242 0.3963242 0.4838978 0.4838978 0.5321655 0.5321655 0.5381894 0.5381894 0.5498516 0.5498516 0.6118798 0.6118798 0.7512551 0.7512551 0.9458681 0.9458681 0.9581597 0.9581597 1.0139881 1.0139881 1.1429182 1.1429182 1.2863337 1.2863337 1.3810666 1.3810666 1.5087953 1.5087953 1.5775566 1.5775566 1.6718456 1.6718456 1.8442860 1.8442860 1.8662391 1.8662391 1.8947193 1.8947193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33671 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875666 -1.9875666 -1.9838109 -1.9838109 -1.9834933 -1.9834933 -1.9814618 -1.9814618 -1.9778201 -1.9778201 -1.9777305 -1.9777305 -1.9772569 -1.9772569 -1.9766289 -1.9766289 -1.9745998 -1.9745998 -1.9731594 -1.9731594 -0.3305006 -0.3305006 -0.2112471 -0.2112471 0.2425458 0.2425458 0.3961273 0.3961273 0.4839176 0.4839176 0.5321338 0.5321338 0.5381805 0.5381805 0.5498067 0.5498067 0.6118904 0.6118904 0.7509398 0.7509398 0.9458489 0.9458489 0.9583135 0.9583135 1.0137892 1.0137892 1.1433321 1.1433321 1.2863183 1.2863183 1.3808596 1.3808596 1.5090595 1.5090595 1.5775943 1.5775943 1.6721797 1.6721797 1.8447416 1.8447416 1.8659604 1.8659604 1.8941979 1.8941979 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33784 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875665 -1.9875665 -1.9838109 -1.9838109 -1.9834934 -1.9834934 -1.9814619 -1.9814619 -1.9778198 -1.9778198 -1.9777308 -1.9777308 -1.9772568 -1.9772568 -1.9766288 -1.9766288 -1.9745994 -1.9745994 -1.9731598 -1.9731598 -0.3304029 -0.3304029 -0.2114400 -0.2114400 0.2429500 0.2429500 0.3959300 0.3959300 0.4839362 0.4839362 0.5321030 0.5321030 0.5381716 0.5381716 0.5497624 0.5497624 0.6119009 0.6119009 0.7506260 0.7506260 0.9458291 0.9458291 0.9584677 0.9584677 1.0135902 1.0135902 1.1437471 1.1437471 1.2863027 1.2863027 1.3806475 1.3806475 1.5093187 1.5093187 1.5776436 1.5776436 1.6725134 1.6725134 1.8451892 1.8451892 1.8656815 1.8656815 1.8936824 1.8936824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33896 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875664 -1.9875664 -1.9838109 -1.9838109 -1.9834935 -1.9834935 -1.9814619 -1.9814619 -1.9778195 -1.9778195 -1.9777311 -1.9777311 -1.9772567 -1.9772567 -1.9766288 -1.9766288 -1.9745990 -1.9745990 -1.9731602 -1.9731602 -0.3303054 -0.3303054 -0.2116322 -0.2116322 0.2433536 0.2433536 0.3957324 0.3957324 0.4839536 0.4839536 0.5320731 0.5320731 0.5381628 0.5381628 0.5497187 0.5497187 0.6119114 0.6119114 0.7503135 0.7503135 0.9458088 0.9458088 0.9586223 0.9586223 1.0133910 1.0133910 1.1441634 1.1441634 1.2862869 1.2862869 1.3804304 1.3804304 1.5095729 1.5095729 1.5777046 1.5777046 1.6728467 1.6728467 1.8456281 1.8456281 1.8654023 1.8654023 1.8931731 1.8931731 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34009 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875663 -1.9875663 -1.9838109 -1.9838109 -1.9834936 -1.9834936 -1.9814620 -1.9814620 -1.9778192 -1.9778192 -1.9777314 -1.9777314 -1.9772567 -1.9772567 -1.9766287 -1.9766287 -1.9745986 -1.9745986 -1.9731605 -1.9731605 -0.3302081 -0.3302081 -0.2118237 -0.2118237 0.2437566 0.2437566 0.3955344 0.3955344 0.4839700 0.4839700 0.5320441 0.5320441 0.5381540 0.5381540 0.5496756 0.5496756 0.6119218 0.6119218 0.7500025 0.7500025 0.9457880 0.9457880 0.9587773 0.9587773 1.0131915 1.0131915 1.1445808 1.1445808 1.2862709 1.2862709 1.3802084 1.3802084 1.5098219 1.5098219 1.5777772 1.5777772 1.6731796 1.6731796 1.8460578 1.8460578 1.8651230 1.8651230 1.8926708 1.8926708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34122 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875662 -1.9875662 -1.9838110 -1.9838110 -1.9834937 -1.9834937 -1.9814620 -1.9814620 -1.9778189 -1.9778189 -1.9777317 -1.9777317 -1.9772566 -1.9772566 -1.9766286 -1.9766286 -1.9745982 -1.9745982 -1.9731609 -1.9731609 -0.3301109 -0.3301109 -0.2120145 -0.2120145 0.2441591 0.2441591 0.3953361 0.3953361 0.4839853 0.4839853 0.5320161 0.5320161 0.5381453 0.5381453 0.5496331 0.5496331 0.6119322 0.6119322 0.7496929 0.7496929 0.9457666 0.9457666 0.9589327 0.9589327 1.0129919 1.0129919 1.1449994 1.1449994 1.2862548 1.2862548 1.3799816 1.3799816 1.5100655 1.5100655 1.5778615 1.5778615 1.6735121 1.6735121 1.8464778 1.8464778 1.8648435 1.8648435 1.8921761 1.8921761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34234 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875661 -1.9875661 -1.9838110 -1.9838110 -1.9834938 -1.9834938 -1.9814620 -1.9814620 -1.9778185 -1.9778185 -1.9777319 -1.9777319 -1.9772566 -1.9772566 -1.9766285 -1.9766285 -1.9745978 -1.9745978 -1.9731613 -1.9731613 -0.3300139 -0.3300139 -0.2122047 -0.2122047 0.2445609 0.2445609 0.3951375 0.3951375 0.4839995 0.4839995 0.5319889 0.5319889 0.5381366 0.5381366 0.5495913 0.5495913 0.6119425 0.6119425 0.7493848 0.7493848 0.9457448 0.9457448 0.9590885 0.9590885 1.0127921 1.0127921 1.1454190 1.1454190 1.2862384 1.2862384 1.3797502 1.3797502 1.5103037 1.5103037 1.5779575 1.5779575 1.6738442 1.6738442 1.8468873 1.8468873 1.8645638 1.8645638 1.8916896 1.8916896 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34347 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875660 -1.9875660 -1.9838110 -1.9838110 -1.9834939 -1.9834939 -1.9814621 -1.9814621 -1.9778182 -1.9778182 -1.9777322 -1.9777322 -1.9772565 -1.9772565 -1.9766284 -1.9766284 -1.9745975 -1.9745975 -1.9731617 -1.9731617 -0.3299171 -0.3299171 -0.2123941 -0.2123941 0.2449622 0.2449622 0.3949385 0.3949385 0.4840126 0.4840126 0.5319627 0.5319627 0.5381279 0.5381279 0.5495500 0.5495500 0.6119528 0.6119528 0.7490781 0.7490781 0.9457225 0.9457225 0.9592447 0.9592447 1.0125921 1.0125921 1.1458396 1.1458396 1.2862218 1.2862218 1.3795143 1.3795143 1.5105362 1.5105362 1.5780651 1.5780651 1.6741758 1.6741758 1.8472858 1.8472858 1.8642841 1.8642841 1.8912120 1.8912120 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34459 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397151 -3.2397151 -3.2142303 -3.2142303 -1.9875659 -1.9875659 -1.9838111 -1.9838111 -1.9834940 -1.9834940 -1.9814621 -1.9814621 -1.9778179 -1.9778179 -1.9777325 -1.9777325 -1.9772564 -1.9772564 -1.9766283 -1.9766283 -1.9745971 -1.9745971 -1.9731620 -1.9731620 -0.3298205 -0.3298205 -0.2125828 -0.2125828 0.2453628 0.2453628 0.3947392 0.3947392 0.4840247 0.4840247 0.5319374 0.5319374 0.5381193 0.5381193 0.5495093 0.5495093 0.6119630 0.6119630 0.7487729 0.7487729 0.9456998 0.9456998 0.9594013 0.9594013 1.0123919 1.0123919 1.1462613 1.1462613 1.2862051 1.2862051 1.3792739 1.3792739 1.5107631 1.5107631 1.5781845 1.5781845 1.6745070 1.6745070 1.8476726 1.8476726 1.8640042 1.8640042 1.8907441 1.8907441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34572 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397154 -3.2397154 -3.2142303 -3.2142303 -1.9875881 -1.9875881 -1.9838111 -1.9838111 -1.9834976 -1.9834976 -1.9814622 -1.9814622 -1.9778176 -1.9778176 -1.9777328 -1.9777328 -1.9772619 -1.9772619 -1.9766620 -1.9766620 -1.9745968 -1.9745968 -1.9731764 -1.9731764 -0.3297242 -0.3297242 -0.2127709 -0.2127709 0.2457627 0.2457627 0.3945395 0.3945395 0.4840348 0.4840348 0.5319125 0.5319125 0.5381107 0.5381107 0.5494677 0.5494677 0.6119732 0.6119732 0.7484689 0.7484689 0.9456752 0.9456752 0.9595584 0.9595584 1.0121916 1.0121916 1.1466826 1.1466826 1.2861879 1.2861879 1.3790282 1.3790282 1.5109835 1.5109835 1.5783098 1.5783098 1.6748376 1.6748376 1.8480465 1.8480465 1.8637242 1.8637242 1.8902842 1.8902842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34685 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397154 -3.2397154 -3.2142303 -3.2142303 -1.9875881 -1.9875881 -1.9838111 -1.9838111 -1.9834977 -1.9834977 -1.9814622 -1.9814622 -1.9778173 -1.9778173 -1.9777330 -1.9777330 -1.9772618 -1.9772618 -1.9766619 -1.9766619 -1.9745964 -1.9745964 -1.9731768 -1.9731768 -0.3296280 -0.3296280 -0.2129581 -0.2129581 0.2461620 0.2461620 0.3943397 0.3943397 0.4840448 0.4840448 0.5318891 0.5318891 0.5381022 0.5381022 0.5494281 0.5494281 0.6119833 0.6119833 0.7481666 0.7481666 0.9456516 0.9456516 0.9597158 0.9597158 1.0119910 1.0119910 1.1471060 1.1471060 1.2861708 1.2861708 1.3787793 1.3787793 1.5111987 1.5111987 1.5784525 1.5784525 1.6751678 1.6751678 1.8484075 1.8484075 1.8634442 1.8634442 1.8898379 1.8898379 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34797 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397154 -3.2397154 -3.2142303 -3.2142303 -1.9875880 -1.9875880 -1.9838111 -1.9838111 -1.9834978 -1.9834978 -1.9814623 -1.9814623 -1.9778170 -1.9778170 -1.9777333 -1.9777333 -1.9772618 -1.9772618 -1.9766618 -1.9766618 -1.9745960 -1.9745960 -1.9731772 -1.9731772 -0.3295321 -0.3295321 -0.2131446 -0.2131446 0.2465605 0.2465605 0.3941395 0.3941395 0.4840537 0.4840537 0.5318666 0.5318666 0.5380937 0.5380937 0.5493892 0.5493892 0.6119933 0.6119933 0.7478659 0.7478659 0.9456276 0.9456276 0.9598736 0.9598736 1.0117903 1.0117903 1.1475303 1.1475303 1.2861535 1.2861535 1.3785262 1.3785262 1.5114080 1.5114080 1.5786068 1.5786068 1.6754974 1.6754974 1.8487545 1.8487545 1.8631642 1.8631642 1.8894036 1.8894036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34910 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397151 -3.2397151 -3.2142297 -3.2142297 -1.9875782 -1.9875782 -1.9838080 -1.9838080 -1.9834942 -1.9834942 -1.9814572 -1.9814572 -1.9778057 -1.9778057 -1.9777201 -1.9777201 -1.9772451 -1.9772451 -1.9766614 -1.9766614 -1.9745661 -1.9745661 -1.9731735 -1.9731735 -0.3294363 -0.3294363 -0.2133303 -0.2133303 0.2469588 0.2469588 0.3939395 0.3939395 0.4840625 0.4840625 0.5318461 0.5318461 0.5380872 0.5380872 0.5493528 0.5493528 0.6120105 0.6120105 0.7475705 0.7475705 0.9456037 0.9456037 0.9600324 0.9600324 1.0115904 1.0115904 1.1479558 1.1479558 1.2861361 1.2861361 1.3782703 1.3782703 1.5116125 1.5116125 1.5787743 1.5787743 1.6758268 1.6758268 1.8490943 1.8490943 1.8628847 1.8628847 1.8889850 1.8889850 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35023 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397151 -3.2397151 -3.2142297 -3.2142297 -1.9875781 -1.9875781 -1.9838081 -1.9838081 -1.9834943 -1.9834943 -1.9814573 -1.9814573 -1.9778054 -1.9778054 -1.9777205 -1.9777205 -1.9772451 -1.9772451 -1.9766613 -1.9766613 -1.9745658 -1.9745658 -1.9731739 -1.9731739 -0.3293408 -0.3293408 -0.2135153 -0.2135153 0.2473559 0.2473559 0.3937388 0.3937388 0.4840694 0.4840694 0.5318254 0.5318254 0.5380788 0.5380788 0.5493149 0.5493149 0.6120204 0.6120204 0.7472728 0.7472728 0.9455789 0.9455789 0.9601910 0.9601910 1.0113894 1.0113894 1.1483816 1.1483816 1.2861184 1.2861184 1.3780093 1.3780093 1.5118096 1.5118096 1.5789517 1.5789517 1.6761553 1.6761553 1.8494106 1.8494106 1.8626047 1.8626047 1.8885776 1.8885776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35135 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397151 -3.2397151 -3.2142297 -3.2142297 -1.9875781 -1.9875781 -1.9838081 -1.9838081 -1.9834944 -1.9834944 -1.9814574 -1.9814574 -1.9778051 -1.9778051 -1.9777208 -1.9777208 -1.9772450 -1.9772450 -1.9766612 -1.9766612 -1.9745655 -1.9745655 -1.9731744 -1.9731744 -0.3292455 -0.3292455 -0.2136995 -0.2136995 0.2477523 0.2477523 0.3935379 0.3935379 0.4840752 0.4840752 0.5318057 0.5318057 0.5380705 0.5380705 0.5492775 0.5492775 0.6120303 0.6120303 0.7469767 0.7469767 0.9455538 0.9455538 0.9603500 0.9603500 1.0111882 1.0111882 1.1488082 1.1488082 1.2861005 1.2861005 1.3777445 1.3777445 1.5120006 1.5120006 1.5791405 1.5791405 1.6764831 1.6764831 1.8497101 1.8497101 1.8623248 1.8623248 1.8881849 1.8881849 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35248 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397151 -3.2397151 -3.2142297 -3.2142297 -1.9875780 -1.9875780 -1.9838081 -1.9838081 -1.9834945 -1.9834945 -1.9814574 -1.9814574 -1.9778048 -1.9778048 -1.9777211 -1.9777211 -1.9772450 -1.9772450 -1.9766611 -1.9766611 -1.9745652 -1.9745652 -1.9731748 -1.9731748 -0.3291505 -0.3291505 -0.2138829 -0.2138829 0.2481478 0.2481478 0.3933368 0.3933368 0.4840800 0.4840800 0.5317869 0.5317869 0.5380621 0.5380621 0.5492406 0.5492406 0.6120401 0.6120401 0.7466821 0.7466821 0.9455283 0.9455283 0.9605094 0.9605094 1.0109868 1.0109868 1.1492354 1.1492354 1.2860824 1.2860824 1.3774760 1.3774760 1.5121855 1.5121855 1.5793406 1.5793406 1.6768103 1.6768103 1.8499921 1.8499921 1.8620449 1.8620449 1.8878080 1.8878080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35360 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397151 -3.2397151 -3.2142297 -3.2142297 -1.9875780 -1.9875780 -1.9838081 -1.9838081 -1.9834947 -1.9834947 -1.9814575 -1.9814575 -1.9778045 -1.9778045 -1.9777214 -1.9777214 -1.9772449 -1.9772449 -1.9766610 -1.9766610 -1.9745650 -1.9745650 -1.9731752 -1.9731752 -0.3290557 -0.3290557 -0.2140655 -0.2140655 0.2485426 0.2485426 0.3931354 0.3931354 0.4840839 0.4840839 0.5317690 0.5317690 0.5380539 0.5380539 0.5492043 0.5492043 0.6120499 0.6120499 0.7463891 0.7463891 0.9455025 0.9455025 0.9606692 0.9606692 1.0107853 1.0107853 1.1496632 1.1496632 1.2860642 1.2860642 1.3772039 1.3772039 1.5123642 1.5123642 1.5795520 1.5795520 1.6771369 1.6771369 1.8502555 1.8502555 1.8617651 1.8617651 1.8874478 1.8874478 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35473 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397151 -3.2397151 -3.2142297 -3.2142297 -1.9875779 -1.9875779 -1.9838082 -1.9838082 -1.9834948 -1.9834948 -1.9814576 -1.9814576 -1.9778042 -1.9778042 -1.9777218 -1.9777218 -1.9772449 -1.9772449 -1.9766610 -1.9766610 -1.9745647 -1.9745647 -1.9731756 -1.9731756 -0.3289612 -0.3289612 -0.2142473 -0.2142473 0.2489365 0.2489365 0.3929339 0.3929339 0.4840868 0.4840868 0.5317520 0.5317520 0.5380457 0.5380457 0.5491684 0.5491684 0.6120596 0.6120596 0.7460977 0.7460977 0.9454764 0.9454764 0.9608294 0.9608294 1.0105836 1.0105836 1.1500916 1.1500916 1.2860457 1.2860457 1.3769284 1.3769284 1.5125368 1.5125368 1.5797745 1.5797745 1.6774628 1.6774628 1.8504995 1.8504995 1.8614854 1.8614854 1.8871052 1.8871052 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35586 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875800 -1.9875800 -1.9838082 -1.9838082 -1.9835085 -1.9835085 -1.9814576 -1.9814576 -1.9778039 -1.9778039 -1.9777221 -1.9777221 -1.9772492 -1.9772492 -1.9766701 -1.9766701 -1.9745667 -1.9745667 -1.9732085 -1.9732085 -0.3288670 -0.3288670 -0.2144285 -0.2144285 0.2493294 0.2493294 0.3927320 0.3927320 0.4840880 0.4840880 0.5317338 0.5317338 0.5380375 0.5380375 0.5491250 0.5491250 0.6120693 0.6120693 0.7458078 0.7458078 0.9454493 0.9454493 0.9609900 0.9609900 1.0103817 1.0103817 1.1505204 1.1505204 1.2860269 1.2860269 1.3766486 1.3766486 1.5127019 1.5127019 1.5800078 1.5800078 1.6777880 1.6777880 1.8507220 1.8507220 1.8612059 1.8612059 1.8867791 1.8867791 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35698 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875799 -1.9875799 -1.9838082 -1.9838082 -1.9835087 -1.9835087 -1.9814577 -1.9814577 -1.9778036 -1.9778036 -1.9777224 -1.9777224 -1.9772492 -1.9772492 -1.9766700 -1.9766700 -1.9745665 -1.9745665 -1.9732090 -1.9732090 -0.3287730 -0.3287730 -0.2146087 -0.2146087 0.2497216 0.2497216 0.3925300 0.3925300 0.4840889 0.4840889 0.5317186 0.5317186 0.5380294 0.5380294 0.5490902 0.5490902 0.6120789 0.6120789 0.7455195 0.7455195 0.9454225 0.9454225 0.9611510 0.9611510 1.0101798 1.0101798 1.1509498 1.1509498 1.2860080 1.2860080 1.3763664 1.3763664 1.5128620 1.5128620 1.5802523 1.5802523 1.6781125 1.6781125 1.8509243 1.8509243 1.8609266 1.8609266 1.8864747 1.8864747 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35811 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875798 -1.9875798 -1.9838082 -1.9838082 -1.9835088 -1.9835088 -1.9814577 -1.9814577 -1.9778033 -1.9778033 -1.9777227 -1.9777227 -1.9772491 -1.9772491 -1.9766700 -1.9766700 -1.9745662 -1.9745662 -1.9732094 -1.9732094 -0.3286793 -0.3286793 -0.2147880 -0.2147880 0.2501128 0.2501128 0.3923279 0.3923279 0.4840890 0.4840890 0.5317043 0.5317043 0.5380213 0.5380213 0.5490559 0.5490559 0.6120884 0.6120884 0.7452329 0.7452329 0.9453955 0.9453955 0.9613124 0.9613124 1.0099776 1.0099776 1.1513796 1.1513796 1.2859890 1.2859890 1.3760810 1.3760810 1.5130160 1.5130160 1.5805077 1.5805077 1.6784362 1.6784362 1.8511044 1.8511044 1.8606475 1.8606475 1.8861909 1.8861909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35923 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875798 -1.9875798 -1.9838083 -1.9838083 -1.9835090 -1.9835090 -1.9814578 -1.9814578 -1.9778030 -1.9778030 -1.9777231 -1.9777231 -1.9772491 -1.9772491 -1.9766700 -1.9766700 -1.9745659 -1.9745659 -1.9732098 -1.9732098 -0.3285859 -0.3285859 -0.2149665 -0.2149665 0.2505032 0.2505032 0.3921257 0.3921257 0.4840881 0.4840881 0.5316908 0.5316908 0.5380133 0.5380133 0.5490221 0.5490221 0.6120979 0.6120979 0.7449480 0.7449480 0.9453682 0.9453682 0.9614742 0.9614742 1.0097753 1.0097753 1.1518098 1.1518098 1.2859698 1.2859698 1.3757925 1.3757925 1.5131639 1.5131639 1.5807737 1.5807737 1.6787592 1.6787592 1.8512614 1.8512614 1.8603685 1.8603685 1.8859286 1.8859286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36036 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875797 -1.9875797 -1.9838083 -1.9838083 -1.9835091 -1.9835091 -1.9814579 -1.9814579 -1.9778027 -1.9778027 -1.9777234 -1.9777234 -1.9772490 -1.9772490 -1.9766699 -1.9766699 -1.9745657 -1.9745657 -1.9732103 -1.9732103 -0.3284928 -0.3284928 -0.2151440 -0.2151440 0.2508926 0.2508926 0.3919233 0.3919233 0.4840863 0.4840863 0.5316783 0.5316783 0.5380053 0.5380053 0.5489887 0.5489887 0.6121074 0.6121074 0.7446647 0.7446647 0.9453407 0.9453407 0.9616363 0.9616363 1.0095729 1.0095729 1.1522403 1.1522403 1.2859503 1.2859503 1.3755010 1.3755010 1.5133056 1.5133056 1.5810502 1.5810502 1.6790814 1.6790814 1.8513944 1.8513944 1.8600899 1.8600899 1.8856886 1.8856886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36149 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875796 -1.9875796 -1.9838083 -1.9838083 -1.9835092 -1.9835092 -1.9814579 -1.9814579 -1.9778024 -1.9778024 -1.9777237 -1.9777237 -1.9772490 -1.9772490 -1.9766699 -1.9766699 -1.9745654 -1.9745654 -1.9732107 -1.9732107 -0.3283999 -0.3283999 -0.2153208 -0.2153208 0.2512810 0.2512810 0.3917207 0.3917207 0.4840836 0.4840836 0.5316667 0.5316667 0.5379974 0.5379974 0.5489559 0.5489559 0.6121167 0.6121167 0.7443830 0.7443830 0.9453130 0.9453130 0.9617989 0.9617989 1.0093704 1.0093704 1.1526712 1.1526712 1.2859307 1.2859307 1.3752067 1.3752067 1.5134413 1.5134413 1.5813371 1.5813371 1.6794028 1.6794028 1.8515027 1.8515027 1.8598115 1.8598115 1.8854717 1.8854717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36261 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875796 -1.9875796 -1.9838083 -1.9838083 -1.9835094 -1.9835094 -1.9814580 -1.9814580 -1.9778021 -1.9778021 -1.9777240 -1.9777240 -1.9772489 -1.9772489 -1.9766699 -1.9766699 -1.9745651 -1.9745651 -1.9732111 -1.9732111 -0.3283074 -0.3283074 -0.2154966 -0.2154966 0.2516684 0.2516684 0.3915181 0.3915181 0.4840801 0.4840801 0.5316560 0.5316560 0.5379895 0.5379895 0.5489234 0.5489234 0.6121261 0.6121261 0.7441030 0.7441030 0.9452850 0.9452850 0.9619618 0.9619618 1.0091677 1.0091677 1.1531022 1.1531022 1.2859109 1.2859109 1.3749097 1.3749097 1.5135709 1.5135709 1.5816342 1.5816342 1.6797233 1.6797233 1.8515857 1.8515857 1.8595334 1.8595334 1.8852786 1.8852786 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36374 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875795 -1.9875795 -1.9838084 -1.9838084 -1.9835095 -1.9835095 -1.9814580 -1.9814580 -1.9778019 -1.9778019 -1.9777243 -1.9777243 -1.9772489 -1.9772489 -1.9766698 -1.9766698 -1.9745649 -1.9745649 -1.9732115 -1.9732115 -0.3282152 -0.3282152 -0.2156716 -0.2156716 0.2520548 0.2520548 0.3913153 0.3913153 0.4840757 0.4840757 0.5316461 0.5316461 0.5379817 0.5379817 0.5488915 0.5488915 0.6121353 0.6121353 0.7438247 0.7438247 0.9452567 0.9452567 0.9621251 0.9621251 1.0089649 1.0089649 1.1535335 1.1535335 1.2858909 1.2858909 1.3746099 1.3746099 1.5136946 1.5136946 1.5819414 1.5819414 1.6800430 1.6800430 1.8516428 1.8516428 1.8592557 1.8592557 1.8851099 1.8851099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36486 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875794 -1.9875794 -1.9838084 -1.9838084 -1.9835096 -1.9835096 -1.9814581 -1.9814581 -1.9778016 -1.9778016 -1.9777246 -1.9777246 -1.9772488 -1.9772488 -1.9766698 -1.9766698 -1.9745646 -1.9745646 -1.9732120 -1.9732120 -0.3281233 -0.3281233 -0.2158456 -0.2158456 0.2524402 0.2524402 0.3911125 0.3911125 0.4840704 0.4840704 0.5316371 0.5316371 0.5379739 0.5379739 0.5488600 0.5488600 0.6121445 0.6121445 0.7435480 0.7435480 0.9452283 0.9452283 0.9622888 0.9622888 1.0087619 1.0087619 1.1539649 1.1539649 1.2858707 1.2858707 1.3743076 1.3743076 1.5138124 1.5138124 1.5822585 1.5822585 1.6803618 1.6803618 1.8516734 1.8516734 1.8589783 1.8589783 1.8849662 1.8849662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36599 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875794 -1.9875794 -1.9838084 -1.9838084 -1.9835097 -1.9835097 -1.9814581 -1.9814581 -1.9778013 -1.9778013 -1.9777249 -1.9777249 -1.9772488 -1.9772488 -1.9766698 -1.9766698 -1.9745643 -1.9745643 -1.9732124 -1.9732124 -0.3280318 -0.3280318 -0.2160188 -0.2160188 0.2528244 0.2528244 0.3909096 0.3909096 0.4840643 0.4840643 0.5316289 0.5316289 0.5379662 0.5379662 0.5488289 0.5488289 0.6121537 0.6121537 0.7432731 0.7432731 0.9451997 0.9451997 0.9624528 0.9624528 1.0085589 1.0085589 1.1543963 1.1543963 1.2858503 1.2858503 1.3740028 1.3740028 1.5139243 1.5139243 1.5825852 1.5825852 1.6806797 1.6806797 1.8516772 1.8516772 1.8587014 1.8587014 1.8848478 1.8848478 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36712 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875793 -1.9875793 -1.9838084 -1.9838084 -1.9835099 -1.9835099 -1.9814582 -1.9814582 -1.9778010 -1.9778010 -1.9777252 -1.9777252 -1.9772487 -1.9772487 -1.9766697 -1.9766697 -1.9745641 -1.9745641 -1.9732128 -1.9732128 -0.3279406 -0.3279406 -0.2161910 -0.2161910 0.2532076 0.2532076 0.3907067 0.3907067 0.4840574 0.4840574 0.5316216 0.5316216 0.5379585 0.5379585 0.5487983 0.5487983 0.6121628 0.6121628 0.7429999 0.7429999 0.9451710 0.9451710 0.9626173 0.9626173 1.0083557 1.0083557 1.1548278 1.1548278 1.2858297 1.2858297 1.3736957 1.3736957 1.5140306 1.5140306 1.5829214 1.5829214 1.6809967 1.6809967 1.8516540 1.8516540 1.8584248 1.8584248 1.8847551 1.8847551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36824 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875792 -1.9875792 -1.9838084 -1.9838084 -1.9835100 -1.9835100 -1.9814583 -1.9814583 -1.9778007 -1.9778007 -1.9777255 -1.9777255 -1.9772487 -1.9772487 -1.9766697 -1.9766697 -1.9745638 -1.9745638 -1.9732132 -1.9732132 -0.3278497 -0.3278497 -0.2163623 -0.2163623 0.2535896 0.2535896 0.3905037 0.3905037 0.4840496 0.4840496 0.5316152 0.5316152 0.5379509 0.5379509 0.5487681 0.5487681 0.6121718 0.6121718 0.7427284 0.7427284 0.9451420 0.9451420 0.9627821 0.9627821 1.0081524 1.0081524 1.1552594 1.1552594 1.2858090 1.2858090 1.3733863 1.3733863 1.5141311 1.5141311 1.5832670 1.5832670 1.6813127 1.6813127 1.8516037 1.8516037 1.8581487 1.8581487 1.8846881 1.8846881 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36937 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875792 -1.9875792 -1.9838085 -1.9838085 -1.9835101 -1.9835101 -1.9814583 -1.9814583 -1.9778005 -1.9778005 -1.9777258 -1.9777258 -1.9772486 -1.9772486 -1.9766697 -1.9766697 -1.9745635 -1.9745635 -1.9732136 -1.9732136 -0.3277592 -0.3277592 -0.2165327 -0.2165327 0.2539704 0.2539704 0.3903007 0.3903007 0.4840411 0.4840411 0.5316096 0.5316096 0.5379434 0.5379434 0.5487383 0.5487383 0.6121808 0.6121808 0.7424586 0.7424586 0.9451129 0.9451129 0.9629473 0.9629473 1.0079490 1.0079490 1.1556908 1.1556908 1.2857880 1.2857880 1.3730747 1.3730747 1.5142261 1.5142261 1.5836216 1.5836216 1.6816278 1.6816278 1.8515262 1.8515262 1.8578731 1.8578731 1.8846468 1.8846468 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37050 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875791 -1.9875791 -1.9838085 -1.9838085 -1.9835103 -1.9835103 -1.9814584 -1.9814584 -1.9778002 -1.9778002 -1.9777261 -1.9777261 -1.9772486 -1.9772486 -1.9766696 -1.9766696 -1.9745633 -1.9745633 -1.9732140 -1.9732140 -0.3276691 -0.3276691 -0.2167021 -0.2167021 0.2543501 0.2543501 0.3900977 0.3900977 0.4840318 0.4840318 0.5316048 0.5316048 0.5379358 0.5379358 0.5487090 0.5487090 0.6121897 0.6121897 0.7421906 0.7421906 0.9450837 0.9450837 0.9631129 0.9631129 1.0077454 1.0077454 1.1561221 1.1561221 1.2857669 1.2857669 1.3727611 1.3727611 1.5143156 1.5143156 1.5839852 1.5839852 1.6819418 1.6819418 1.8514218 1.8514218 1.8575979 1.8575979 1.8846312 1.8846312 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37162 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875790 -1.9875790 -1.9838085 -1.9838085 -1.9835104 -1.9835104 -1.9814584 -1.9814584 -1.9777999 -1.9777999 -1.9777263 -1.9777263 -1.9772485 -1.9772485 -1.9766696 -1.9766696 -1.9745630 -1.9745630 -1.9732144 -1.9732144 -0.3275793 -0.3275793 -0.2168706 -0.2168706 0.2547286 0.2547286 0.3898948 0.3898948 0.4840218 0.4840218 0.5316008 0.5316008 0.5379284 0.5379284 0.5486801 0.5486801 0.6121985 0.6121985 0.7419244 0.7419244 0.9450543 0.9450543 0.9632788 0.9632788 1.0075418 1.0075418 1.1565533 1.1565533 1.2857455 1.2857455 1.3724455 1.3724455 1.5143997 1.5143997 1.5843574 1.5843574 1.6822548 1.6822548 1.8512908 1.8512908 1.8573233 1.8573233 1.8846410 1.8846410 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37275 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875790 -1.9875790 -1.9838085 -1.9838085 -1.9835105 -1.9835105 -1.9814585 -1.9814585 -1.9777996 -1.9777996 -1.9777266 -1.9777266 -1.9772484 -1.9772484 -1.9766696 -1.9766696 -1.9745628 -1.9745628 -1.9732148 -1.9732148 -0.3274899 -0.3274899 -0.2170380 -0.2170380 0.2551058 0.2551058 0.3896918 0.3896918 0.4840110 0.4840110 0.5315976 0.5315976 0.5379210 0.5379210 0.5486515 0.5486515 0.6122073 0.6122073 0.7416599 0.7416599 0.9450248 0.9450248 0.9634451 0.9634451 1.0073381 1.0073381 1.1569843 1.1569843 1.2857240 1.2857240 1.3721280 1.3721280 1.5144785 1.5144785 1.5847381 1.5847381 1.6825667 1.6825667 1.8511336 1.8511336 1.8570493 1.8570493 1.8846757 1.8846757 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37387 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875789 -1.9875789 -1.9838085 -1.9838085 -1.9835106 -1.9835106 -1.9814585 -1.9814585 -1.9777994 -1.9777994 -1.9777269 -1.9777269 -1.9772484 -1.9772484 -1.9766695 -1.9766695 -1.9745625 -1.9745625 -1.9732152 -1.9732152 -0.3274009 -0.3274009 -0.2172046 -0.2172046 0.2554817 0.2554817 0.3894890 0.3894890 0.4839995 0.4839995 0.5315952 0.5315952 0.5379136 0.5379136 0.5486234 0.5486234 0.6122161 0.6122161 0.7413973 0.7413973 0.9449953 0.9449953 0.9636118 0.9636118 1.0071342 1.0071342 1.1574150 1.1574150 1.2857022 1.2857022 1.3718087 1.3718087 1.5145522 1.5145522 1.5851270 1.5851270 1.6828776 1.6828776 1.8509507 1.8509507 1.8567758 1.8567758 1.8847348 1.8847348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37500 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875788 -1.9875788 -1.9838086 -1.9838086 -1.9835107 -1.9835107 -1.9814586 -1.9814586 -1.9777991 -1.9777991 -1.9777272 -1.9777272 -1.9772483 -1.9772483 -1.9766695 -1.9766695 -1.9745623 -1.9745623 -1.9732156 -1.9732156 -0.3273123 -0.3273123 -0.2173701 -0.2173701 0.2558564 0.2558564 0.3892861 0.3892861 0.4839873 0.4839873 0.5315936 0.5315936 0.5379063 0.5379063 0.5485957 0.5485957 0.6122247 0.6122247 0.7411364 0.7411364 0.9449656 0.9449656 0.9637789 0.9637789 1.0069303 1.0069303 1.1578454 1.1578454 1.2856803 1.2856803 1.3714877 1.3714877 1.5146208 1.5146208 1.5855240 1.5855240 1.6831873 1.6831873 1.8507427 1.8507427 1.8565030 1.8565030 1.8848179 1.8848179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37613 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875787 -1.9875787 -1.9838086 -1.9838086 -1.9835109 -1.9835109 -1.9814586 -1.9814586 -1.9777988 -1.9777988 -1.9777274 -1.9777274 -1.9772483 -1.9772483 -1.9766695 -1.9766695 -1.9745620 -1.9745620 -1.9732160 -1.9732160 -0.3272241 -0.3272241 -0.2175346 -0.2175346 0.2562297 0.2562297 0.3890834 0.3890834 0.4839744 0.4839744 0.5315928 0.5315928 0.5378990 0.5378990 0.5485684 0.5485684 0.6122333 0.6122333 0.7408773 0.7408773 0.9449358 0.9449358 0.9639463 0.9639463 1.0067262 1.0067262 1.1582754 1.1582754 1.2856582 1.2856582 1.3711652 1.3711652 1.5146845 1.5146845 1.5859288 1.5859288 1.6834959 1.6834959 1.8505105 1.8505105 1.8562309 1.8562309 1.8849240 1.8849240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37725 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875787 -1.9875787 -1.9838086 -1.9838086 -1.9835110 -1.9835110 -1.9814587 -1.9814587 -1.9777986 -1.9777986 -1.9777277 -1.9777277 -1.9772482 -1.9772482 -1.9766694 -1.9766694 -1.9745618 -1.9745618 -1.9732163 -1.9732163 -0.3271362 -0.3271362 -0.2176981 -0.2176981 0.2566017 0.2566017 0.3888808 0.3888808 0.4839608 0.4839608 0.5315927 0.5315927 0.5378918 0.5378918 0.5485414 0.5485414 0.6122419 0.6122419 0.7406201 0.7406201 0.9449060 0.9449060 0.9641141 0.9641141 1.0065221 1.0065221 1.1587050 1.1587050 1.2856359 1.2856359 1.3708411 1.3708411 1.5147433 1.5147433 1.5863412 1.5863412 1.6838034 1.6838034 1.8502549 1.8502549 1.8559594 1.8559594 1.8850524 1.8850524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37838 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875786 -1.9875786 -1.9838086 -1.9838086 -1.9835111 -1.9835111 -1.9814587 -1.9814587 -1.9777983 -1.9777983 -1.9777279 -1.9777279 -1.9772482 -1.9772482 -1.9766694 -1.9766694 -1.9745615 -1.9745615 -1.9732167 -1.9732167 -0.3270488 -0.3270488 -0.2178605 -0.2178605 0.2569723 0.2569723 0.3886784 0.3886784 0.4839466 0.4839466 0.5315934 0.5315934 0.5378847 0.5378847 0.5485149 0.5485149 0.6122503 0.6122503 0.7403647 0.7403647 0.9448760 0.9448760 0.9642823 0.9642823 1.0063178 1.0063178 1.1591341 1.1591341 1.2856134 1.2856134 1.3705157 1.3705157 1.5147975 1.5147975 1.5867609 1.5867609 1.6841096 1.6841096 1.8499767 1.8499767 1.8556886 1.8556886 1.8852024 1.8852024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37950 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875785 -1.9875785 -1.9838086 -1.9838086 -1.9835112 -1.9835112 -1.9814588 -1.9814588 -1.9777981 -1.9777981 -1.9777282 -1.9777282 -1.9772481 -1.9772481 -1.9766694 -1.9766694 -1.9745613 -1.9745613 -1.9732171 -1.9732171 -0.3269619 -0.3269619 -0.2180220 -0.2180220 0.2573415 0.2573415 0.3884761 0.3884761 0.4839317 0.4839317 0.5315948 0.5315948 0.5378776 0.5378776 0.5484887 0.5484887 0.6122587 0.6122587 0.7401111 0.7401111 0.9448461 0.9448461 0.9644508 0.9644508 1.0061135 1.0061135 1.1595627 1.1595627 1.2855907 1.2855907 1.3701889 1.3701889 1.5148471 1.5148471 1.5871877 1.5871877 1.6844146 1.6844146 1.8496769 1.8496769 1.8554186 1.8554186 1.8853728 1.8853728 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38063 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875785 -1.9875785 -1.9838087 -1.9838087 -1.9835113 -1.9835113 -1.9814588 -1.9814588 -1.9777978 -1.9777978 -1.9777284 -1.9777284 -1.9772480 -1.9772480 -1.9766693 -1.9766693 -1.9745610 -1.9745610 -1.9732175 -1.9732175 -0.3268753 -0.3268753 -0.2181824 -0.2181824 0.2577092 0.2577092 0.3882739 0.3882739 0.4839162 0.4839162 0.5315970 0.5315970 0.5378706 0.5378706 0.5484629 0.5484629 0.6122671 0.6122671 0.7398594 0.7398594 0.9448161 0.9448161 0.9646197 0.9646197 1.0059091 1.0059091 1.1599907 1.1599907 1.2855678 1.2855678 1.3698610 1.3698610 1.5148922 1.5148922 1.5876214 1.5876214 1.6847184 1.6847184 1.8493564 1.8493564 1.8551493 1.8551493 1.8855629 1.8855629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38176 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875784 -1.9875784 -1.9838087 -1.9838087 -1.9835115 -1.9835115 -1.9814588 -1.9814588 -1.9777976 -1.9777976 -1.9777287 -1.9777287 -1.9772480 -1.9772480 -1.9766693 -1.9766693 -1.9745608 -1.9745608 -1.9732179 -1.9732179 -0.3267892 -0.3267892 -0.2183418 -0.2183418 0.2580755 0.2580755 0.3880720 0.3880720 0.4839001 0.4839001 0.5315998 0.5315998 0.5378636 0.5378636 0.5484374 0.5484374 0.6122754 0.6122754 0.7396096 0.7396096 0.9447861 0.9447861 0.9647889 0.9647889 1.0057046 1.0057046 1.1604181 1.1604181 1.2855448 1.2855448 1.3695319 1.3695319 1.5149330 1.5149330 1.5880618 1.5880618 1.6850209 1.6850209 1.8490163 1.8490163 1.8548809 1.8548809 1.8857716 1.8857716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38288 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875783 -1.9875783 -1.9838087 -1.9838087 -1.9835116 -1.9835116 -1.9814589 -1.9814589 -1.9777973 -1.9777973 -1.9777289 -1.9777289 -1.9772479 -1.9772479 -1.9766693 -1.9766693 -1.9745605 -1.9745605 -1.9732182 -1.9732182 -0.3267035 -0.3267035 -0.2185000 -0.2185000 0.2584403 0.2584403 0.3878702 0.3878702 0.4838834 0.4838834 0.5316034 0.5316034 0.5378567 0.5378567 0.5484123 0.5484123 0.6122836 0.6122836 0.7393616 0.7393616 0.9447560 0.9447560 0.9649585 0.9649585 1.0055001 1.0055001 1.1608448 1.1608448 1.2855215 1.2855215 1.3692018 1.3692018 1.5149695 1.5149695 1.5885085 1.5885085 1.6853221 1.6853221 1.8486576 1.8486576 1.8546132 1.8546132 1.8859980 1.8859980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38401 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875782 -1.9875782 -1.9838087 -1.9838087 -1.9835117 -1.9835117 -1.9814589 -1.9814589 -1.9777971 -1.9777971 -1.9777292 -1.9777292 -1.9772479 -1.9772479 -1.9766692 -1.9766692 -1.9745603 -1.9745603 -1.9732186 -1.9732186 -0.3266183 -0.3266183 -0.2186573 -0.2186573 0.2588035 0.2588035 0.3876688 0.3876688 0.4838662 0.4838662 0.5316076 0.5316076 0.5378498 0.5378498 0.5483876 0.5483876 0.6122917 0.6122917 0.7391156 0.7391156 0.9447259 0.9447259 0.9651285 0.9651285 1.0052954 1.0052954 1.1612708 1.1612708 1.2854981 1.2854981 1.3688708 1.3688708 1.5150020 1.5150020 1.5889614 1.5889614 1.6856220 1.6856220 1.8482813 1.8482813 1.8543465 1.8543465 1.8862411 1.8862411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38514 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875782 -1.9875782 -1.9838087 -1.9838087 -1.9835118 -1.9835118 -1.9814590 -1.9814590 -1.9777969 -1.9777969 -1.9777294 -1.9777294 -1.9772478 -1.9772478 -1.9766692 -1.9766692 -1.9745600 -1.9745600 -1.9732190 -1.9732190 -0.3265336 -0.3265336 -0.2188134 -0.2188134 0.2591652 0.2591652 0.3874675 0.3874675 0.4838484 0.4838484 0.5316125 0.5316125 0.5378430 0.5378430 0.5483632 0.5483632 0.6122998 0.6122998 0.7388715 0.7388715 0.9446959 0.9446959 0.9652988 0.9652988 1.0050907 1.0050907 1.1616959 1.1616959 1.2854745 1.2854745 1.3685390 1.3685390 1.5150306 1.5150306 1.5894202 1.5894202 1.6859205 1.6859205 1.8478885 1.8478885 1.8540806 1.8540806 1.8864998 1.8864998 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38626 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875781 -1.9875781 -1.9838087 -1.9838087 -1.9835119 -1.9835119 -1.9814590 -1.9814590 -1.9777966 -1.9777966 -1.9777296 -1.9777296 -1.9772477 -1.9772477 -1.9766692 -1.9766692 -1.9745598 -1.9745598 -1.9732193 -1.9732193 -0.3264493 -0.3264493 -0.2189684 -0.2189684 0.2595253 0.2595253 0.3872666 0.3872666 0.4838300 0.4838300 0.5316181 0.5316181 0.5378362 0.5378362 0.5483392 0.5483392 0.6123078 0.6123078 0.7386292 0.7386292 0.9446658 0.9446658 0.9654695 0.9654695 1.0048859 1.0048859 1.1621202 1.1621202 1.2854507 1.2854507 1.3682064 1.3682064 1.5150553 1.5150553 1.5898847 1.5898847 1.6862176 1.6862176 1.8474801 1.8474801 1.8538157 1.8538157 1.8867732 1.8867732 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38739 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875780 -1.9875780 -1.9838088 -1.9838088 -1.9835120 -1.9835120 -1.9814591 -1.9814591 -1.9777964 -1.9777964 -1.9777298 -1.9777298 -1.9772477 -1.9772477 -1.9766691 -1.9766691 -1.9745595 -1.9745595 -1.9732197 -1.9732197 -0.3263655 -0.3263655 -0.2191224 -0.2191224 0.2598837 0.2598837 0.3870660 0.3870660 0.4838112 0.4838112 0.5316243 0.5316243 0.5378295 0.5378295 0.5483155 0.5483155 0.6123158 0.6123158 0.7383889 0.7383889 0.9446357 0.9446357 0.9656406 0.9656406 1.0046811 1.0046811 1.1625436 1.1625436 1.2854267 1.2854267 1.3678732 1.3678732 1.5150763 1.5150763 1.5903546 1.5903546 1.6865134 1.6865134 1.8470570 1.8470570 1.8535518 1.8535518 1.8870604 1.8870604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38851 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875779 -1.9875779 -1.9838088 -1.9838088 -1.9835121 -1.9835121 -1.9814591 -1.9814591 -1.9777962 -1.9777962 -1.9777300 -1.9777300 -1.9772476 -1.9772476 -1.9766691 -1.9766691 -1.9745593 -1.9745593 -1.9732200 -1.9732200 -0.3262822 -0.3262822 -0.2192752 -0.2192752 0.2602405 0.2602405 0.3868657 0.3868657 0.4837918 0.4837918 0.5316311 0.5316311 0.5378229 0.5378229 0.5482921 0.5482921 0.6123237 0.6123237 0.7381506 0.7381506 0.9446057 0.9446057 0.9658119 0.9658119 1.0044761 1.0044761 1.1629660 1.1629660 1.2854025 1.2854025 1.3675394 1.3675394 1.5150937 1.5150937 1.5908298 1.5908298 1.6868076 1.6868076 1.8466203 1.8466203 1.8532888 1.8532888 1.8873605 1.8873605 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38964 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875779 -1.9875779 -1.9838088 -1.9838088 -1.9835123 -1.9835123 -1.9814591 -1.9814591 -1.9777960 -1.9777960 -1.9777302 -1.9777302 -1.9772476 -1.9772476 -1.9766691 -1.9766691 -1.9745591 -1.9745591 -1.9732204 -1.9732204 -0.3261994 -0.3261994 -0.2194269 -0.2194269 0.2605956 0.2605956 0.3866657 0.3866657 0.4837720 0.4837720 0.5316385 0.5316385 0.5378163 0.5378163 0.5482691 0.5482691 0.6123315 0.6123315 0.7379142 0.7379142 0.9445757 0.9445757 0.9659837 0.9659837 1.0042712 1.0042712 1.1633873 1.1633873 1.2853782 1.2853782 1.3672051 1.3672051 1.5151077 1.5151077 1.5913099 1.5913099 1.6871004 1.6871004 1.8461709 1.8461709 1.8530269 1.8530269 1.8876725 1.8876725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39077 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875778 -1.9875778 -1.9838088 -1.9838088 -1.9835124 -1.9835124 -1.9814592 -1.9814592 -1.9777958 -1.9777958 -1.9777304 -1.9777304 -1.9772475 -1.9772475 -1.9766690 -1.9766690 -1.9745588 -1.9745588 -1.9732207 -1.9732207 -0.3261171 -0.3261171 -0.2195775 -0.2195775 0.2609490 0.2609490 0.3864662 0.3864662 0.4837517 0.4837517 0.5316466 0.5316466 0.5378098 0.5378098 0.5482465 0.5482465 0.6123393 0.6123393 0.7376797 0.7376797 0.9445458 0.9445458 0.9661558 0.9661558 1.0040661 1.0040661 1.1638076 1.1638076 1.2853537 1.2853537 1.3668705 1.3668705 1.5151184 1.5151184 1.5917947 1.5917947 1.6873917 1.6873917 1.8457096 1.8457096 1.8527660 1.8527660 1.8879956 1.8879956 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39189 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446518 -3.2446518 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875777 -1.9875777 -1.9838088 -1.9838088 -1.9835125 -1.9835125 -1.9814592 -1.9814592 -1.9777955 -1.9777955 -1.9777306 -1.9777306 -1.9772474 -1.9772474 -1.9766690 -1.9766690 -1.9745586 -1.9745586 -1.9732211 -1.9732211 -0.3260353 -0.3260353 -0.2197269 -0.2197269 0.2613007 0.2613007 0.3862670 0.3862670 0.4837309 0.4837309 0.5316552 0.5316552 0.5378033 0.5378033 0.5482241 0.5482241 0.6123469 0.6123469 0.7374473 0.7374473 0.9445159 0.9445159 0.9663282 0.9663282 1.0038610 1.0038610 1.1642268 1.1642268 1.2853289 1.2853289 1.3665356 1.3665356 1.5151258 1.5151258 1.5922841 1.5922841 1.6876815 1.6876815 1.8452374 1.8452374 1.8525063 1.8525063 1.8883291 1.8883291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39302 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875776 -1.9875776 -1.9838088 -1.9838088 -1.9835126 -1.9835126 -1.9814593 -1.9814593 -1.9777953 -1.9777953 -1.9777308 -1.9777308 -1.9772474 -1.9772474 -1.9766690 -1.9766690 -1.9745584 -1.9745584 -1.9732214 -1.9732214 -0.3259540 -0.3259540 -0.2198752 -0.2198752 0.2616505 0.2616505 0.3860683 0.3860683 0.4837098 0.4837098 0.5316644 0.5316644 0.5377969 0.5377969 0.5482021 0.5482021 0.6123546 0.6123546 0.7372168 0.7372168 0.9444861 0.9444861 0.9665010 0.9665010 1.0036559 1.0036559 1.1646447 1.1646447 1.2853041 1.2853041 1.3662005 1.3662005 1.5151302 1.5151302 1.5927776 1.5927776 1.6879697 1.6879697 1.8447549 1.8447549 1.8522476 1.8522476 1.8886720 1.8886720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39414 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875775 -1.9875775 -1.9838088 -1.9838088 -1.9835127 -1.9835127 -1.9814593 -1.9814593 -1.9777951 -1.9777951 -1.9777310 -1.9777310 -1.9772473 -1.9772473 -1.9766689 -1.9766689 -1.9745581 -1.9745581 -1.9732217 -1.9732217 -0.3258733 -0.3258733 -0.2200223 -0.2200223 0.2619985 0.2619985 0.3858700 0.3858700 0.4836882 0.4836882 0.5316742 0.5316742 0.5377905 0.5377905 0.5481803 0.5481803 0.6123621 0.6123621 0.7369883 0.7369883 0.9444563 0.9444563 0.9666741 0.9666741 1.0034507 1.0034507 1.1650614 1.1650614 1.2852790 1.2852790 1.3658653 1.3658653 1.5151316 1.5151316 1.5932752 1.5932752 1.6882563 1.6882563 1.8442630 1.8442630 1.8519901 1.8519901 1.8890237 1.8890237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39527 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875775 -1.9875775 -1.9838089 -1.9838089 -1.9835128 -1.9835128 -1.9814593 -1.9814593 -1.9777949 -1.9777949 -1.9777312 -1.9777312 -1.9772473 -1.9772473 -1.9766689 -1.9766689 -1.9745579 -1.9745579 -1.9732221 -1.9732221 -0.3257930 -0.3257930 -0.2201682 -0.2201682 0.2623447 0.2623447 0.3856723 0.3856723 0.4836662 0.4836662 0.5316845 0.5316845 0.5377842 0.5377842 0.5481589 0.5481589 0.6123696 0.6123696 0.7367619 0.7367619 0.9444267 0.9444267 0.9668476 0.9668476 1.0032454 1.0032454 1.1654768 1.1654768 1.2852538 1.2852538 1.3655301 1.3655301 1.5151302 1.5151302 1.5937765 1.5937765 1.6885413 1.6885413 1.8437625 1.8437625 1.8517338 1.8517338 1.8893835 1.8893835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39640 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875774 -1.9875774 -1.9838089 -1.9838089 -1.9835129 -1.9835129 -1.9814594 -1.9814594 -1.9777948 -1.9777948 -1.9777313 -1.9777313 -1.9772472 -1.9772472 -1.9766689 -1.9766689 -1.9745577 -1.9745577 -1.9732224 -1.9732224 -0.3257134 -0.3257134 -0.2203130 -0.2203130 0.2626890 0.2626890 0.3854750 0.3854750 0.4836438 0.4836438 0.5316953 0.5316953 0.5377780 0.5377780 0.5481379 0.5481379 0.6123770 0.6123770 0.7365374 0.7365374 0.9443971 0.9443971 0.9670214 0.9670214 1.0030401 1.0030401 1.1658908 1.1658908 1.2852284 1.2852284 1.3651950 1.3651950 1.5151260 1.5151260 1.5942814 1.5942814 1.6888246 1.6888246 1.8432541 1.8432541 1.8514788 1.8514788 1.8897507 1.8897507 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39752 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875773 -1.9875773 -1.9838089 -1.9838089 -1.9835130 -1.9835130 -1.9814594 -1.9814594 -1.9777946 -1.9777946 -1.9777315 -1.9777315 -1.9772471 -1.9772471 -1.9766688 -1.9766688 -1.9745575 -1.9745575 -1.9732227 -1.9732227 -0.3256342 -0.3256342 -0.2204565 -0.2204565 0.2630313 0.2630313 0.3852783 0.3852783 0.4836211 0.4836211 0.5317066 0.5317066 0.5377718 0.5377718 0.5481171 0.5481171 0.6123843 0.6123843 0.7363150 0.7363150 0.9443676 0.9443676 0.9671956 0.9671956 1.0028348 1.0028348 1.1663033 1.1663033 1.2852028 1.2852028 1.3648600 1.3648600 1.5151192 1.5151192 1.5947896 1.5947896 1.6891063 1.6891063 1.8427383 1.8427383 1.8512250 1.8512250 1.8901246 1.8901246 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39865 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875772 -1.9875772 -1.9838089 -1.9838089 -1.9835131 -1.9835131 -1.9814594 -1.9814594 -1.9777944 -1.9777944 -1.9777317 -1.9777317 -1.9772471 -1.9772471 -1.9766688 -1.9766688 -1.9745572 -1.9745572 -1.9732231 -1.9732231 -0.3255557 -0.3255557 -0.2205989 -0.2205989 0.2633717 0.2633717 0.3850821 0.3850821 0.4835981 0.4835981 0.5317184 0.5317184 0.5377657 0.5377657 0.5480966 0.5480966 0.6123916 0.6123916 0.7360947 0.7360947 0.9443382 0.9443382 0.9673701 0.9673701 1.0026294 1.0026294 1.1667144 1.1667144 1.2851771 1.2851771 1.3645253 1.3645253 1.5151100 1.5151100 1.5953009 1.5953009 1.6893862 1.6893862 1.8422159 1.8422159 1.8509725 1.8509725 1.8905046 1.8905046 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39977 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875772 -1.9875772 -1.9838089 -1.9838089 -1.9835132 -1.9835132 -1.9814595 -1.9814595 -1.9777942 -1.9777942 -1.9777318 -1.9777318 -1.9772470 -1.9772470 -1.9766687 -1.9766687 -1.9745570 -1.9745570 -1.9732234 -1.9732234 -0.3254776 -0.3254776 -0.2207400 -0.2207400 0.2637101 0.2637101 0.3848865 0.3848865 0.4835747 0.4835747 0.5317307 0.5317307 0.5377596 0.5377596 0.5480764 0.5480764 0.6123988 0.6123988 0.7358763 0.7358763 0.9443089 0.9443089 0.9675449 0.9675449 1.0024240 1.0024240 1.1671239 1.1671239 1.2851512 1.2851512 1.3641910 1.3641910 1.5150983 1.5150983 1.5958150 1.5958150 1.6896644 1.6896644 1.8416875 1.8416875 1.8507213 1.8507213 1.8908902 1.8908902 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40090 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875771 -1.9875771 -1.9838089 -1.9838089 -1.9835133 -1.9835133 -1.9814595 -1.9814595 -1.9777941 -1.9777941 -1.9777320 -1.9777320 -1.9772469 -1.9772469 -1.9766687 -1.9766687 -1.9745568 -1.9745568 -1.9732237 -1.9732237 -0.3254002 -0.3254002 -0.2208799 -0.2208799 0.2640465 0.2640465 0.3846916 0.3846916 0.4835510 0.4835510 0.5317435 0.5317435 0.5377536 0.5377536 0.5480565 0.5480565 0.6124059 0.6124059 0.7356601 0.7356601 0.9442797 0.9442797 0.9677201 0.9677201 1.0022185 1.0022185 1.1675317 1.1675317 1.2851252 1.2851252 1.3638571 1.3638571 1.5150844 1.5150844 1.5963318 1.5963318 1.6899409 1.6899409 1.8411536 1.8411536 1.8504715 1.8504715 1.8912808 1.8912808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40203 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875770 -1.9875770 -1.9838089 -1.9838089 -1.9835134 -1.9835134 -1.9814595 -1.9814595 -1.9777939 -1.9777939 -1.9777321 -1.9777321 -1.9772469 -1.9772469 -1.9766687 -1.9766687 -1.9745566 -1.9745566 -1.9732240 -1.9732240 -0.3253234 -0.3253234 -0.2210186 -0.2210186 0.2643807 0.2643807 0.3844973 0.3844973 0.4835270 0.4835270 0.5317567 0.5317567 0.5377477 0.5377477 0.5480370 0.5480370 0.6124130 0.6124130 0.7354459 0.7354459 0.9442507 0.9442507 0.9678956 0.9678956 1.0020131 1.0020131 1.1679379 1.1679379 1.2850990 1.2850990 1.3635238 1.3635238 1.5150683 1.5150683 1.5968509 1.5968509 1.6902155 1.6902155 1.8406148 1.8406148 1.8502231 1.8502231 1.8916759 1.8916759 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40315 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875769 -1.9875769 -1.9838089 -1.9838089 -1.9835135 -1.9835135 -1.9814596 -1.9814596 -1.9777937 -1.9777937 -1.9777322 -1.9777322 -1.9772468 -1.9772468 -1.9766686 -1.9766686 -1.9745564 -1.9745564 -1.9732243 -1.9732243 -0.3252471 -0.3252471 -0.2211561 -0.2211561 0.2647129 0.2647129 0.3843037 0.3843037 0.4835028 0.4835028 0.5317703 0.5317703 0.5377418 0.5377418 0.5480177 0.5480177 0.6124200 0.6124200 0.7352339 0.7352339 0.9442218 0.9442218 0.9680714 0.9680714 1.0018076 1.0018076 1.1683423 1.1683423 1.2850726 1.2850726 1.3631910 1.3631910 1.5150501 1.5150501 1.5973722 1.5973722 1.6904883 1.6904883 1.8400717 1.8400717 1.8499761 1.8499761 1.8920750 1.8920750 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40428 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875768 -1.9875768 -1.9838089 -1.9838089 -1.9835136 -1.9835136 -1.9814596 -1.9814596 -1.9777936 -1.9777936 -1.9777323 -1.9777323 -1.9772468 -1.9772468 -1.9766686 -1.9766686 -1.9745561 -1.9745561 -1.9732246 -1.9732246 -0.3251715 -0.3251715 -0.2212922 -0.2212922 0.2650430 0.2650430 0.3841108 0.3841108 0.4834783 0.4834783 0.5317844 0.5317844 0.5377360 0.5377360 0.5479986 0.5479986 0.6124269 0.6124269 0.7350239 0.7350239 0.9441931 0.9441931 0.9682476 0.9682476 1.0016020 1.0016020 1.1687449 1.1687449 1.2850461 1.2850461 1.3628590 1.3628590 1.5150299 1.5150299 1.5978954 1.5978954 1.6907592 1.6907592 1.8395246 1.8395246 1.8497306 1.8497306 1.8924777 1.8924777 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40541 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875767 -1.9875767 -1.9838090 -1.9838090 -1.9835137 -1.9835137 -1.9814596 -1.9814596 -1.9777934 -1.9777934 -1.9777325 -1.9777325 -1.9772467 -1.9772467 -1.9766686 -1.9766686 -1.9745559 -1.9745559 -1.9732249 -1.9732249 -0.3250964 -0.3250964 -0.2214272 -0.2214272 0.2653709 0.2653709 0.3839187 0.3839187 0.4834536 0.4834536 0.5317988 0.5317988 0.5377302 0.5377302 0.5479799 0.5479799 0.6124337 0.6124337 0.7348160 0.7348160 0.9441645 0.9441645 0.9684241 0.9684241 1.0013965 1.0013965 1.1691456 1.1691456 1.2850195 1.2850195 1.3625277 1.3625277 1.5150079 1.5150079 1.5984203 1.5984203 1.6910282 1.6910282 1.8389742 1.8389742 1.8494867 1.8494867 1.8928835 1.8928835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40653 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875767 -1.9875767 -1.9838090 -1.9838090 -1.9835138 -1.9835138 -1.9814597 -1.9814597 -1.9777933 -1.9777933 -1.9777326 -1.9777326 -1.9772466 -1.9772466 -1.9766685 -1.9766685 -1.9745557 -1.9745557 -1.9732252 -1.9732252 -0.3250220 -0.3250220 -0.2215608 -0.2215608 0.2656965 0.2656965 0.3837273 0.3837273 0.4834287 0.4834287 0.5318136 0.5318136 0.5377246 0.5377246 0.5479615 0.5479615 0.6124405 0.6124405 0.7346103 0.7346103 0.9441360 0.9441360 0.9686009 0.9686009 1.0011909 1.0011909 1.1695444 1.1695444 1.2849927 1.2849927 1.3621974 1.3621974 1.5149842 1.5149842 1.5989467 1.5989467 1.6912952 1.6912952 1.8384207 1.8384207 1.8492442 1.8492442 1.8932920 1.8932920 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40766 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446517 -3.2446517 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875766 -1.9875766 -1.9838090 -1.9838090 -1.9835139 -1.9835139 -1.9814597 -1.9814597 -1.9777932 -1.9777932 -1.9777327 -1.9777327 -1.9772466 -1.9772466 -1.9766685 -1.9766685 -1.9745555 -1.9745555 -1.9732255 -1.9732255 -0.3249482 -0.3249482 -0.2216932 -0.2216932 0.2660199 0.2660199 0.3835368 0.3835368 0.4834035 0.4834035 0.5318288 0.5318288 0.5377189 0.5377189 0.5479433 0.5479433 0.6124472 0.6124472 0.7344067 0.7344067 0.9441077 0.9441077 0.9687781 0.9687781 1.0009853 1.0009853 1.1699412 1.1699412 1.2849658 1.2849658 1.3618680 1.3618680 1.5149587 1.5149587 1.5994744 1.5994744 1.6915603 1.6915603 1.8378648 1.8378648 1.8490033 1.8490033 1.8937028 1.8937028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40878 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875351 -1.9875351 -1.9838013 -1.9838013 -1.9834984 -1.9834984 -1.9814407 -1.9814407 -1.9777886 -1.9777886 -1.9777296 -1.9777296 -1.9772451 -1.9772451 -1.9766551 -1.9766551 -1.9745531 -1.9745531 -1.9732243 -1.9732243 -0.3248750 -0.3248750 -0.2218242 -0.2218242 0.2663418 0.2663418 0.3833473 0.3833473 0.4833824 0.4833824 0.5318449 0.5318449 0.5377157 0.5377157 0.5479255 0.5479255 0.6124584 0.6124584 0.7342073 0.7342073 0.9440803 0.9440803 0.9689602 0.9689602 1.0007798 1.0007798 1.1703361 1.1703361 1.2849407 1.2849407 1.3615403 1.3615403 1.5149404 1.5149404 1.6000033 1.6000033 1.6918268 1.6918268 1.8373079 1.8373079 1.8487672 1.8487672 1.8941158 1.8941158 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40991 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875351 -1.9875351 -1.9838013 -1.9838013 -1.9834984 -1.9834984 -1.9814408 -1.9814408 -1.9777885 -1.9777885 -1.9777297 -1.9777297 -1.9772450 -1.9772450 -1.9766551 -1.9766551 -1.9745529 -1.9745529 -1.9732246 -1.9732246 -0.3248024 -0.3248024 -0.2219540 -0.2219540 0.2666606 0.2666606 0.3831584 0.3831584 0.4833569 0.4833569 0.5318608 0.5318608 0.5377102 0.5377102 0.5479079 0.5479079 0.6124650 0.6124650 0.7340079 0.7340079 0.9440523 0.9440523 0.9691380 0.9691380 1.0005742 1.0005742 1.1707287 1.1707287 1.2849135 1.2849135 1.3612131 1.3612131 1.5149119 1.5149119 1.6005328 1.6005328 1.6920879 1.6920879 1.8367481 1.8367481 1.8485295 1.8485295 1.8945301 1.8945301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41104 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875351 -1.9875351 -1.9838013 -1.9838013 -1.9834985 -1.9834985 -1.9814408 -1.9814408 -1.9777883 -1.9777883 -1.9777298 -1.9777298 -1.9772450 -1.9772450 -1.9766551 -1.9766551 -1.9745527 -1.9745527 -1.9732249 -1.9732249 -0.3247305 -0.3247305 -0.2220824 -0.2220824 0.2669770 0.2669770 0.3829705 0.3829705 0.4833312 0.4833312 0.5318770 0.5318770 0.5377047 0.5377047 0.5478905 0.5478905 0.6124715 0.6124715 0.7338108 0.7338108 0.9440246 0.9440246 0.9693162 0.9693162 1.0003686 1.0003686 1.1711190 1.1711190 1.2848861 1.2848861 1.3608871 1.3608871 1.5148820 1.5148820 1.6010630 1.6010630 1.6923469 1.6923469 1.8361869 1.8361869 1.8482936 1.8482936 1.8949456 1.8949456 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41216 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875351 -1.9875351 -1.9838013 -1.9838013 -1.9834986 -1.9834986 -1.9814409 -1.9814409 -1.9777882 -1.9777882 -1.9777298 -1.9777298 -1.9772449 -1.9772449 -1.9766551 -1.9766551 -1.9745525 -1.9745525 -1.9732252 -1.9732252 -0.3246593 -0.3246593 -0.2222096 -0.2222096 0.2672910 0.2672910 0.3827835 0.3827835 0.4833054 0.4833054 0.5318935 0.5318935 0.5376993 0.5376993 0.5478735 0.5478735 0.6124779 0.6124779 0.7336158 0.7336158 0.9439970 0.9439970 0.9694946 0.9694946 1.0001629 1.0001629 1.1715071 1.1715071 1.2848587 1.2848587 1.3605625 1.3605625 1.5148509 1.5148509 1.6015936 1.6015936 1.6926039 1.6926039 1.8356247 1.8356247 1.8480593 1.8480593 1.8953621 1.8953621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41329 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397157 -3.2397157 -3.2142299 -3.2142299 -1.9875351 -1.9875351 -1.9838013 -1.9838013 -1.9834986 -1.9834986 -1.9814409 -1.9814409 -1.9777881 -1.9777881 -1.9777299 -1.9777299 -1.9772449 -1.9772449 -1.9766551 -1.9766551 -1.9745523 -1.9745523 -1.9732254 -1.9732254 -0.3245887 -0.3245887 -0.2223353 -0.2223353 0.2676026 0.2676026 0.3825974 0.3825974 0.4832795 0.4832795 0.5319103 0.5319103 0.5376940 0.5376940 0.5478566 0.5478566 0.6124842 0.6124842 0.7334231 0.7334231 0.9439697 0.9439697 0.9696734 0.9696734 0.9999573 0.9999573 1.1718929 1.1718929 1.2848312 1.2848312 1.3602393 1.3602393 1.5148184 1.5148184 1.6021244 1.6021244 1.6928587 1.6928587 1.8350618 1.8350618 1.8478268 1.8478268 1.8957792 1.8957792 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41441 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875351 -1.9875351 -1.9838012 -1.9838012 -1.9834987 -1.9834987 -1.9814409 -1.9814409 -1.9777880 -1.9777880 -1.9777300 -1.9777300 -1.9772448 -1.9772448 -1.9766551 -1.9766551 -1.9745521 -1.9745521 -1.9732257 -1.9732257 -0.3245188 -0.3245188 -0.2224598 -0.2224598 0.2679116 0.2679116 0.3824124 0.3824124 0.4832535 0.4832535 0.5319273 0.5319273 0.5376887 0.5376887 0.5478401 0.5478401 0.6124905 0.6124905 0.7332325 0.7332325 0.9439425 0.9439425 0.9698525 0.9698525 0.9997517 0.9997517 1.1722762 1.1722762 1.2848035 1.2848035 1.3599176 1.3599176 1.5147849 1.5147849 1.6026551 1.6026551 1.6931113 1.6931113 1.8344986 1.8344986 1.8475961 1.8475961 1.8961967 1.8961967 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41554 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875351 -1.9875351 -1.9838012 -1.9838012 -1.9834987 -1.9834987 -1.9814410 -1.9814410 -1.9777878 -1.9777878 -1.9777300 -1.9777300 -1.9772448 -1.9772448 -1.9766551 -1.9766551 -1.9745519 -1.9745519 -1.9732260 -1.9732260 -0.3244496 -0.3244496 -0.2225829 -0.2225829 0.2682182 0.2682182 0.3822284 0.3822284 0.4832274 0.4832274 0.5319446 0.5319446 0.5376835 0.5376835 0.5478238 0.5478238 0.6124967 0.6124967 0.7330441 0.7330441 0.9439156 0.9439156 0.9700319 0.9700319 0.9995461 0.9995461 1.1726571 1.1726571 1.2847758 1.2847758 1.3595975 1.3595975 1.5147503 1.5147503 1.6031856 1.6031856 1.6933617 1.6933617 1.8339353 1.8339353 1.8473672 1.8473672 1.8966141 1.8966141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41667 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875351 -1.9875351 -1.9838012 -1.9838012 -1.9834988 -1.9834988 -1.9814410 -1.9814410 -1.9777877 -1.9777877 -1.9777300 -1.9777300 -1.9772447 -1.9772447 -1.9766550 -1.9766550 -1.9745518 -1.9745518 -1.9732262 -1.9732262 -0.3243810 -0.3243810 -0.2227046 -0.2227046 0.2685222 0.2685222 0.3820455 0.3820455 0.4832013 0.4832013 0.5319621 0.5319621 0.5376784 0.5376784 0.5478077 0.5478077 0.6125028 0.6125028 0.7328579 0.7328579 0.9438888 0.9438888 0.9702116 0.9702116 0.9993405 0.9993405 1.1730354 1.1730354 1.2847479 1.2847479 1.3592790 1.3592790 1.5147146 1.5147146 1.6037156 1.6037156 1.6936099 1.6936099 1.8333724 1.8333724 1.8471402 1.8471402 1.8970314 1.8970314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41779 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838012 -1.9838012 -1.9834988 -1.9834988 -1.9814411 -1.9814411 -1.9777876 -1.9777876 -1.9777301 -1.9777301 -1.9772447 -1.9772447 -1.9766550 -1.9766550 -1.9745516 -1.9745516 -1.9732265 -1.9732265 -0.3243132 -0.3243132 -0.2228250 -0.2228250 0.2688235 0.2688235 0.3818637 0.3818637 0.4831751 0.4831751 0.5319799 0.5319799 0.5376733 0.5376733 0.5477920 0.5477920 0.6125088 0.6125088 0.7326740 0.7326740 0.9438623 0.9438623 0.9703916 0.9703916 0.9991348 0.9991348 1.1734111 1.1734111 1.2847200 1.2847200 1.3589623 1.3589623 1.5146781 1.5146781 1.6042450 1.6042450 1.6938559 1.6938559 1.8328100 1.8328100 1.8469151 1.8469151 1.8974482 1.8974482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41892 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838012 -1.9838012 -1.9834989 -1.9834989 -1.9814411 -1.9814411 -1.9777875 -1.9777875 -1.9777301 -1.9777301 -1.9772446 -1.9772446 -1.9766550 -1.9766550 -1.9745514 -1.9745514 -1.9732267 -1.9732267 -0.3242460 -0.3242460 -0.2229440 -0.2229440 0.2691222 0.2691222 0.3816830 0.3816830 0.4831488 0.4831488 0.5319978 0.5319978 0.5376683 0.5376683 0.5477764 0.5477764 0.6125148 0.6125148 0.7324923 0.7324923 0.9438360 0.9438360 0.9705719 0.9705719 0.9989292 0.9989292 1.1737842 1.1737842 1.2846920 1.2846920 1.3586474 1.3586474 1.5146408 1.5146408 1.6047736 1.6047736 1.6940996 1.6940996 1.8322485 1.8322485 1.8466919 1.8466919 1.8978642 1.8978642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42005 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838011 -1.9838011 -1.9834990 -1.9834990 -1.9814411 -1.9814411 -1.9777875 -1.9777875 -1.9777301 -1.9777301 -1.9772446 -1.9772446 -1.9766550 -1.9766550 -1.9745512 -1.9745512 -1.9732270 -1.9732270 -0.3241796 -0.3241796 -0.2230616 -0.2230616 0.2694183 0.2694183 0.3815035 0.3815035 0.4831225 0.4831225 0.5320160 0.5320160 0.5376633 0.5376633 0.5477611 0.5477611 0.6125207 0.6125207 0.7323129 0.7323129 0.9438100 0.9438100 0.9707526 0.9707526 0.9987237 0.9987237 1.1741545 1.1741545 1.2846639 1.2846639 1.3583344 1.3583344 1.5146026 1.5146026 1.6053010 1.6053010 1.6943409 1.6943409 1.8316882 1.8316882 1.8464707 1.8464707 1.8982793 1.8982793 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42117 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838011 -1.9838011 -1.9834990 -1.9834990 -1.9814412 -1.9814412 -1.9777874 -1.9777874 -1.9777301 -1.9777301 -1.9772445 -1.9772445 -1.9766550 -1.9766550 -1.9745510 -1.9745510 -1.9732272 -1.9732272 -0.3241139 -0.3241139 -0.2231778 -0.2231778 0.2697116 0.2697116 0.3813253 0.3813253 0.4830963 0.4830963 0.5320343 0.5320343 0.5376585 0.5376585 0.5477461 0.5477461 0.6125265 0.6125265 0.7321357 0.7321357 0.9437842 0.9437842 0.9709335 0.9709335 0.9985181 0.9985181 1.1745219 1.1745219 1.2846357 1.2846357 1.3580235 1.3580235 1.5145638 1.5145638 1.6058272 1.6058272 1.6945799 1.6945799 1.8311293 1.8311293 1.8462515 1.8462515 1.8986932 1.8986932 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42230 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838011 -1.9838011 -1.9834991 -1.9834991 -1.9814412 -1.9814412 -1.9777873 -1.9777873 -1.9777301 -1.9777301 -1.9772445 -1.9772445 -1.9766550 -1.9766550 -1.9745508 -1.9745508 -1.9732275 -1.9732275 -0.3240489 -0.3240489 -0.2232926 -0.2232926 0.2700021 0.2700021 0.3811483 0.3811483 0.4830700 0.4830700 0.5320527 0.5320527 0.5376536 0.5376536 0.5477313 0.5477313 0.6125323 0.6125323 0.7319608 0.7319608 0.9437586 0.9437586 0.9711148 0.9711148 0.9983126 0.9983126 1.1748865 1.1748865 1.2846075 1.2846075 1.3577146 1.3577146 1.5145244 1.5145244 1.6063519 1.6063519 1.6948164 1.6948164 1.8305720 1.8305720 1.8460343 1.8460343 1.8991057 1.8991057 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42342 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838011 -1.9838011 -1.9834991 -1.9834991 -1.9814412 -1.9814412 -1.9777872 -1.9777872 -1.9777301 -1.9777301 -1.9772444 -1.9772444 -1.9766550 -1.9766550 -1.9745507 -1.9745507 -1.9732277 -1.9732277 -0.3239846 -0.3239846 -0.2234060 -0.2234060 0.2702898 0.2702898 0.3809726 0.3809726 0.4830438 0.4830438 0.5320713 0.5320713 0.5376489 0.5376489 0.5477168 0.5477168 0.6125379 0.6125379 0.7317881 0.7317881 0.9437333 0.9437333 0.9712964 0.9712964 0.9981070 0.9981070 1.1752481 1.1752481 1.2845793 1.2845793 1.3574079 1.3574079 1.5144843 1.5144843 1.6068750 1.6068750 1.6950506 1.6950506 1.8300167 1.8300167 1.8458192 1.8458192 1.8995166 1.8995166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42455 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838011 -1.9838011 -1.9834992 -1.9834992 -1.9814413 -1.9814413 -1.9777872 -1.9777872 -1.9777301 -1.9777301 -1.9772443 -1.9772443 -1.9766550 -1.9766550 -1.9745505 -1.9745505 -1.9732280 -1.9732280 -0.3239211 -0.3239211 -0.2235180 -0.2235180 0.2705746 0.2705746 0.3807982 0.3807982 0.4830176 0.4830176 0.5320901 0.5320901 0.5376442 0.5376442 0.5477025 0.5477025 0.6125435 0.6125435 0.7316178 0.7316178 0.9437083 0.9437083 0.9714782 0.9714782 0.9979015 0.9979015 1.1756067 1.1756067 1.2845510 1.2845510 1.3571035 1.3571035 1.5144438 1.5144438 1.6073961 1.6073961 1.6952823 1.6952823 1.8294635 1.8294635 1.8456063 1.8456063 1.8999257 1.8999257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42568 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838010 -1.9838010 -1.9834992 -1.9834992 -1.9814413 -1.9814413 -1.9777871 -1.9777871 -1.9777300 -1.9777300 -1.9772443 -1.9772443 -1.9766550 -1.9766550 -1.9745503 -1.9745503 -1.9732282 -1.9732282 -0.3238584 -0.3238584 -0.2236285 -0.2236285 0.2708565 0.2708565 0.3806252 0.3806252 0.4829914 0.4829914 0.5321089 0.5321089 0.5376396 0.5376396 0.5476884 0.5476884 0.6125490 0.6125490 0.7314497 0.7314497 0.9436835 0.9436835 0.9716604 0.9716604 0.9976961 0.9976961 1.1759621 1.1759621 1.2845226 1.2845226 1.3568014 1.3568014 1.5144029 1.5144029 1.6079152 1.6079152 1.6955115 1.6955115 1.8289128 1.8289128 1.8453955 1.8453955 1.9003327 1.9003327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42680 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838010 -1.9838010 -1.9834993 -1.9834993 -1.9814413 -1.9814413 -1.9777871 -1.9777871 -1.9777300 -1.9777300 -1.9772442 -1.9772442 -1.9766549 -1.9766549 -1.9745501 -1.9745501 -1.9732284 -1.9732284 -0.3237964 -0.3237964 -0.2237375 -0.2237375 0.2711355 0.2711355 0.3804535 0.3804535 0.4829654 0.4829654 0.5321278 0.5321278 0.5376350 0.5376350 0.5476746 0.5476746 0.6125545 0.6125545 0.7312840 0.7312840 0.9436590 0.9436590 0.9718429 0.9718429 0.9974906 0.9974906 1.1763144 1.1763144 1.2844943 1.2844943 1.3565017 1.3565017 1.5143615 1.5143615 1.6084320 1.6084320 1.6957381 1.6957381 1.8283647 1.8283647 1.8451868 1.8451868 1.9007375 1.9007375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42793 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838010 -1.9838010 -1.9834993 -1.9834993 -1.9814414 -1.9814414 -1.9777871 -1.9777871 -1.9777299 -1.9777299 -1.9772442 -1.9772442 -1.9766549 -1.9766549 -1.9745500 -1.9745500 -1.9732287 -1.9732287 -0.3237351 -0.3237351 -0.2238452 -0.2238452 0.2714115 0.2714115 0.3802834 0.3802834 0.4829394 0.4829394 0.5321468 0.5321468 0.5376305 0.5376305 0.5476610 0.5476610 0.6125598 0.6125598 0.7311205 0.7311205 0.9436347 0.9436347 0.9720256 0.9720256 0.9972852 0.9972852 1.1766635 1.1766635 1.2844659 1.2844659 1.3562046 1.3562046 1.5143198 1.5143198 1.6089463 1.6089463 1.6959622 1.6959622 1.8278195 1.8278195 1.8449804 1.8449804 1.9011400 1.9011400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42905 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838010 -1.9838010 -1.9834994 -1.9834994 -1.9814414 -1.9814414 -1.9777870 -1.9777870 -1.9777299 -1.9777299 -1.9772441 -1.9772441 -1.9766549 -1.9766549 -1.9745498 -1.9745498 -1.9732289 -1.9732289 -0.3236746 -0.3236746 -0.2239513 -0.2239513 0.2716845 0.2716845 0.3801147 0.3801147 0.4829135 0.4829135 0.5321658 0.5321658 0.5376261 0.5376261 0.5476477 0.5476477 0.6125651 0.6125651 0.7309594 0.7309594 0.9436108 0.9436108 0.9722087 0.9722087 0.9970799 0.9970799 1.1770092 1.1770092 1.2844375 1.2844375 1.3559100 1.3559100 1.5142779 1.5142779 1.6094579 1.6094579 1.6961837 1.6961837 1.8272774 1.8272774 1.8447763 1.8447763 1.9015398 1.9015398 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43018 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838009 -1.9838009 -1.9834994 -1.9834994 -1.9814414 -1.9814414 -1.9777870 -1.9777870 -1.9777298 -1.9777298 -1.9772441 -1.9772441 -1.9766549 -1.9766549 -1.9745496 -1.9745496 -1.9732291 -1.9732291 -0.3236149 -0.3236149 -0.2240560 -0.2240560 0.2719544 0.2719544 0.3799475 0.3799475 0.4828877 0.4828877 0.5321849 0.5321849 0.5376217 0.5376217 0.5476346 0.5476346 0.6125703 0.6125703 0.7308007 0.7308007 0.9435871 0.9435871 0.9723920 0.9723920 0.9968745 0.9968745 1.1773515 1.1773515 1.2844091 1.2844091 1.3556181 1.3556181 1.5142357 1.5142357 1.6099666 1.6099666 1.6964026 1.6964026 1.8267387 1.8267387 1.8445745 1.8445745 1.9019369 1.9019369 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43131 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838009 -1.9838009 -1.9834995 -1.9834995 -1.9814415 -1.9814415 -1.9777870 -1.9777870 -1.9777297 -1.9777297 -1.9772440 -1.9772440 -1.9766549 -1.9766549 -1.9745495 -1.9745495 -1.9732293 -1.9732293 -0.3235560 -0.3235560 -0.2241592 -0.2241592 0.2722212 0.2722212 0.3797819 0.3797819 0.4828621 0.4828621 0.5322041 0.5322041 0.5376175 0.5376175 0.5476217 0.5476217 0.6125755 0.6125755 0.7306442 0.7306442 0.9435637 0.9435637 0.9725756 0.9725756 0.9966692 0.9966692 1.1776903 1.1776903 1.2843808 1.2843808 1.3553290 1.3553290 1.5141934 1.5141934 1.6104723 1.6104723 1.6966188 1.6966188 1.8262035 1.8262035 1.8443750 1.8443750 1.9023311 1.9023311 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43243 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838009 -1.9838009 -1.9834995 -1.9834995 -1.9814415 -1.9814415 -1.9777870 -1.9777870 -1.9777297 -1.9777297 -1.9772439 -1.9772439 -1.9766549 -1.9766549 -1.9745493 -1.9745493 -1.9732295 -1.9732295 -0.3234979 -0.3234979 -0.2242610 -0.2242610 0.2724848 0.2724848 0.3796179 0.3796179 0.4828366 0.4828366 0.5322232 0.5322232 0.5376132 0.5376132 0.5476090 0.5476090 0.6125805 0.6125805 0.7304901 0.7304901 0.9435406 0.9435406 0.9727596 0.9727596 0.9964640 0.9964640 1.1780256 1.1780256 1.2843525 1.2843525 1.3550427 1.3550427 1.5141510 1.5141510 1.6109747 1.6109747 1.6968323 1.6968323 1.8256720 1.8256720 1.8441778 1.8441778 1.9027222 1.9027222 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43356 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875352 -1.9875352 -1.9838009 -1.9838009 -1.9834996 -1.9834996 -1.9814415 -1.9814415 -1.9777870 -1.9777870 -1.9777296 -1.9777296 -1.9772439 -1.9772439 -1.9766549 -1.9766549 -1.9745492 -1.9745492 -1.9732297 -1.9732297 -0.3234406 -0.3234406 -0.2243612 -0.2243612 0.2727452 0.2727452 0.3794556 0.3794556 0.4828112 0.4828112 0.5322424 0.5322424 0.5376091 0.5376091 0.5475966 0.5475966 0.6125855 0.6125855 0.7303384 0.7303384 0.9435177 0.9435177 0.9729438 0.9729438 0.9962588 0.9962588 1.1783573 1.1783573 1.2843242 1.2843242 1.3547593 1.3547593 1.5141085 1.5141085 1.6114736 1.6114736 1.6970431 1.6970431 1.8251445 1.8251445 1.8439831 1.8439831 1.9031100 1.9031100 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43468 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875353 -1.9875353 -1.9838009 -1.9838009 -1.9834996 -1.9834996 -1.9814416 -1.9814416 -1.9777870 -1.9777870 -1.9777295 -1.9777295 -1.9772438 -1.9772438 -1.9766549 -1.9766549 -1.9745490 -1.9745490 -1.9732299 -1.9732299 -0.3233841 -0.3233841 -0.2244599 -0.2244599 0.2730023 0.2730023 0.3792949 0.3792949 0.4827860 0.4827860 0.5322615 0.5322615 0.5376050 0.5376050 0.5475844 0.5475844 0.6125904 0.6125904 0.7301891 0.7301891 0.9434952 0.9434952 0.9731283 0.9731283 0.9960537 0.9960537 1.1786853 1.1786853 1.2842959 1.2842959 1.3544789 1.3544789 1.5140659 1.5140659 1.6119689 1.6119689 1.6972512 1.6972512 1.8246212 1.8246212 1.8437908 1.8437908 1.9034944 1.9034944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43581 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875353 -1.9875353 -1.9838008 -1.9838008 -1.9834997 -1.9834997 -1.9814416 -1.9814416 -1.9777870 -1.9777870 -1.9777294 -1.9777294 -1.9772438 -1.9772438 -1.9766549 -1.9766549 -1.9745488 -1.9745488 -1.9732301 -1.9732301 -0.3233284 -0.3233284 -0.2245571 -0.2245571 0.2732562 0.2732562 0.3791359 0.3791359 0.4827610 0.4827610 0.5322806 0.5322806 0.5376009 0.5376009 0.5475725 0.5475725 0.6125952 0.6125952 0.7300421 0.7300421 0.9434730 0.9434730 0.9733130 0.9733130 0.9958486 0.9958486 1.1790095 1.1790095 1.2842677 1.2842677 1.3542016 1.3542016 1.5140234 1.5140234 1.6124603 1.6124603 1.6974564 1.6974564 1.8241023 1.8241023 1.8436010 1.8436010 1.9038753 1.9038753 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43694 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142299 -3.2142299 -1.9875353 -1.9875353 -1.9838008 -1.9838008 -1.9834997 -1.9834997 -1.9814416 -1.9814416 -1.9777871 -1.9777871 -1.9777292 -1.9777292 -1.9772437 -1.9772437 -1.9766549 -1.9766549 -1.9745487 -1.9745487 -1.9732303 -1.9732303 -0.3232735 -0.3232735 -0.2246528 -0.2246528 0.2735067 0.2735067 0.3789787 0.3789787 0.4827362 0.4827362 0.5322997 0.5322997 0.5375970 0.5375970 0.5475607 0.5475607 0.6125999 0.6125999 0.7298975 0.7298975 0.9434511 0.9434511 0.9734981 0.9734981 0.9956435 0.9956435 1.1793299 1.1793299 1.2842396 1.2842396 1.3539274 1.3539274 1.5139810 1.5139810 1.6129477 1.6129477 1.6976588 1.6976588 1.8235880 1.8235880 1.8434137 1.8434137 1.9042524 1.9042524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43806 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838008 -1.9838008 -1.9834997 -1.9834997 -1.9814416 -1.9814416 -1.9777871 -1.9777871 -1.9777291 -1.9777291 -1.9772436 -1.9772436 -1.9766548 -1.9766548 -1.9745485 -1.9745485 -1.9732305 -1.9732305 -0.3232195 -0.3232195 -0.2247470 -0.2247470 0.2737538 0.2737538 0.3788233 0.3788233 0.4827116 0.4827116 0.5323187 0.5323187 0.5375931 0.5375931 0.5475492 0.5475492 0.6126046 0.6126046 0.7297553 0.7297553 0.9434295 0.9434295 0.9736834 0.9736834 0.9954386 0.9954386 1.1796464 1.1796464 1.2842116 1.2842116 1.3536565 1.3536565 1.5139387 1.5139387 1.6134309 1.6134309 1.6978583 1.6978583 1.8230785 1.8230785 1.8432289 1.8432289 1.9046257 1.9046257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43919 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838007 -1.9838007 -1.9834998 -1.9834998 -1.9814417 -1.9814417 -1.9777871 -1.9777871 -1.9777290 -1.9777290 -1.9772436 -1.9772436 -1.9766548 -1.9766548 -1.9745484 -1.9745484 -1.9732307 -1.9732307 -0.3231663 -0.3231663 -0.2248396 -0.2248396 0.2739975 0.2739975 0.3786698 0.3786698 0.4826872 0.4826872 0.5323376 0.5323376 0.5375893 0.5375893 0.5475379 0.5475379 0.6126091 0.6126091 0.7296156 0.7296156 0.9434083 0.9434083 0.9738691 0.9738691 0.9952337 0.9952337 1.1799589 1.1799589 1.2841837 1.2841837 1.3533888 1.3533888 1.5138965 1.5138965 1.6139096 1.6139096 1.6980550 1.6980550 1.8225739 1.8225739 1.8430468 1.8430468 1.9049950 1.9049950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44032 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838007 -1.9838007 -1.9834998 -1.9834998 -1.9814417 -1.9814417 -1.9777872 -1.9777872 -1.9777288 -1.9777288 -1.9772435 -1.9772435 -1.9766548 -1.9766548 -1.9745482 -1.9745482 -1.9732309 -1.9732309 -0.3231139 -0.3231139 -0.2249306 -0.2249306 0.2742378 0.2742378 0.3785181 0.3785181 0.4826630 0.4826630 0.5323565 0.5323565 0.5375855 0.5375855 0.5475269 0.5475269 0.6126136 0.6126136 0.7294782 0.7294782 0.9433873 0.9433873 0.9740549 0.9740549 0.9950288 0.9950288 1.1802673 1.1802673 1.2841558 1.2841558 1.3531246 1.3531246 1.5138546 1.5138546 1.6143837 1.6143837 1.6982487 1.6982487 1.8220746 1.8220746 1.8428672 1.8428672 1.9053601 1.9053601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44144 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838007 -1.9838007 -1.9834999 -1.9834999 -1.9814417 -1.9814417 -1.9777872 -1.9777872 -1.9777287 -1.9777287 -1.9772435 -1.9772435 -1.9766548 -1.9766548 -1.9745481 -1.9745481 -1.9732311 -1.9732311 -0.3230624 -0.3230624 -0.2250202 -0.2250202 0.2744745 0.2744745 0.3783683 0.3783683 0.4826391 0.4826391 0.5323752 0.5323752 0.5375818 0.5375818 0.5475160 0.5475160 0.6126181 0.6126181 0.7293432 0.7293432 0.9433667 0.9433667 0.9742411 0.9742411 0.9948241 0.9948241 1.1805716 1.1805716 1.2841281 1.2841281 1.3528638 1.3528638 1.5138129 1.5138129 1.6148530 1.6148530 1.6984394 1.6984394 1.8215806 1.8215806 1.8426903 1.8426903 1.9057209 1.9057209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44257 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838007 -1.9838007 -1.9834999 -1.9834999 -1.9814417 -1.9814417 -1.9777873 -1.9777873 -1.9777285 -1.9777285 -1.9772434 -1.9772434 -1.9766548 -1.9766548 -1.9745480 -1.9745480 -1.9732313 -1.9732313 -0.3230117 -0.3230117 -0.2251081 -0.2251081 0.2747076 0.2747076 0.3782206 0.3782206 0.4826155 0.4826155 0.5323939 0.5323939 0.5375782 0.5375782 0.5475054 0.5475054 0.6126224 0.6126224 0.7292107 0.7292107 0.9433464 0.9433464 0.9744275 0.9744275 0.9946194 0.9946194 1.1808717 1.1808717 1.2841006 1.2841006 1.3526065 1.3526065 1.5137714 1.5137714 1.6153173 1.6153173 1.6986272 1.6986272 1.8210921 1.8210921 1.8425161 1.8425161 1.9060773 1.9060773 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44369 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838006 -1.9838006 -1.9834999 -1.9834999 -1.9814418 -1.9814418 -1.9777874 -1.9777874 -1.9777283 -1.9777283 -1.9772433 -1.9772433 -1.9766548 -1.9766548 -1.9745478 -1.9745478 -1.9732314 -1.9732314 -0.3229619 -0.3229619 -0.2251945 -0.2251945 0.2749372 0.2749372 0.3780748 0.3780748 0.4825921 0.4825921 0.5324124 0.5324124 0.5375746 0.5375746 0.5474950 0.5474950 0.6126267 0.6126267 0.7290806 0.7290806 0.9433265 0.9433265 0.9746142 0.9746142 0.9944147 0.9944147 1.1811674 1.1811674 1.2840732 1.2840732 1.3523528 1.3523528 1.5137302 1.5137302 1.6157764 1.6157764 1.6988119 1.6988119 1.8206094 1.8206094 1.8423446 1.8423446 1.9064291 1.9064291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44482 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838006 -1.9838006 -1.9835000 -1.9835000 -1.9814418 -1.9814418 -1.9777874 -1.9777874 -1.9777281 -1.9777281 -1.9772433 -1.9772433 -1.9766548 -1.9766548 -1.9745477 -1.9745477 -1.9732316 -1.9732316 -0.3229130 -0.3229130 -0.2252793 -0.2252793 0.2751630 0.2751630 0.3779310 0.3779310 0.4825689 0.4825689 0.5324307 0.5324307 0.5375712 0.5375712 0.5474848 0.5474848 0.6126308 0.6126308 0.7289530 0.7289530 0.9433068 0.9433068 0.9748012 0.9748012 0.9942102 0.9942102 1.1814589 1.1814589 1.2840460 1.2840460 1.3521028 1.3521028 1.5136894 1.5136894 1.6162301 1.6162301 1.6989936 1.6989936 1.8201327 1.8201327 1.8421759 1.8421759 1.9067762 1.9067762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44595 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838006 -1.9838006 -1.9835000 -1.9835000 -1.9814418 -1.9814418 -1.9777875 -1.9777875 -1.9777280 -1.9777280 -1.9772432 -1.9772432 -1.9766548 -1.9766548 -1.9745475 -1.9745475 -1.9732318 -1.9732318 -0.3228650 -0.3228650 -0.2253625 -0.2253625 0.2753852 0.2753852 0.3777894 0.3777894 0.4825461 0.4825461 0.5324490 0.5324490 0.5375677 0.5375677 0.5474749 0.5474749 0.6126349 0.6126349 0.7288278 0.7288278 0.9432876 0.9432876 0.9749884 0.9749884 0.9940057 0.9940057 1.1817459 1.1817459 1.2840189 1.2840189 1.3518566 1.3518566 1.5136490 1.5136490 1.6166783 1.6166783 1.6991722 1.6991722 1.8196620 1.8196620 1.8420100 1.8420100 1.9071185 1.9071185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44707 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446508 -3.2446508 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838006 -1.9838006 -1.9835000 -1.9835000 -1.9814418 -1.9814418 -1.9777876 -1.9777876 -1.9777278 -1.9777278 -1.9772431 -1.9772431 -1.9766548 -1.9766548 -1.9745474 -1.9745474 -1.9732319 -1.9732319 -0.3228178 -0.3228178 -0.2254442 -0.2254442 0.2756037 0.2756037 0.3776499 0.3776499 0.4825236 0.4825236 0.5324670 0.5324670 0.5375644 0.5375644 0.5474651 0.5474651 0.6126389 0.6126389 0.7287051 0.7287051 0.9432686 0.9432686 0.9751759 0.9751759 0.9938013 0.9938013 1.1820283 1.1820283 1.2839920 1.2839920 1.3516142 1.3516142 1.5136089 1.5136089 1.6171208 1.6171208 1.6993477 1.6993477 1.8191977 1.8191977 1.8418469 1.8418469 1.9074559 1.9074559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44820 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446507 -3.2446507 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838005 -1.9838005 -1.9835001 -1.9835001 -1.9814418 -1.9814418 -1.9777877 -1.9777877 -1.9777276 -1.9777276 -1.9772431 -1.9772431 -1.9766548 -1.9766548 -1.9745473 -1.9745473 -1.9732321 -1.9732321 -0.3227715 -0.3227715 -0.2255242 -0.2255242 0.2758184 0.2758184 0.3775125 0.3775125 0.4825013 0.4825013 0.5324849 0.5324849 0.5375611 0.5375611 0.5474556 0.5474556 0.6126429 0.6126429 0.7285848 0.7285848 0.9432500 0.9432500 0.9753636 0.9753636 0.9935970 0.9935970 1.1823062 1.1823062 1.2839654 1.2839654 1.3513757 1.3513757 1.5135693 1.5135693 1.6175573 1.6175573 1.6995200 1.6995200 1.8187398 1.8187398 1.8416866 1.8416866 1.9077881 1.9077881 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44932 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446507 -3.2446507 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838005 -1.9838005 -1.9835001 -1.9835001 -1.9814419 -1.9814419 -1.9777878 -1.9777878 -1.9777273 -1.9777273 -1.9772430 -1.9772430 -1.9766548 -1.9766548 -1.9745471 -1.9745471 -1.9732322 -1.9732322 -0.3227261 -0.3227261 -0.2256026 -0.2256026 0.2760292 0.2760292 0.3773774 0.3773774 0.4824794 0.4824794 0.5325026 0.5325026 0.5375579 0.5375579 0.5474462 0.5474462 0.6126467 0.6126467 0.7284670 0.7284670 0.9432318 0.9432318 0.9755516 0.9755516 0.9933928 0.9933928 1.1825795 1.1825795 1.2839390 1.2839390 1.3511412 1.3511412 1.5135302 1.5135302 1.6179877 1.6179877 1.6996892 1.6996892 1.8182886 1.8182886 1.8415293 1.8415293 1.9081152 1.9081152 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45045 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446507 -3.2446507 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838005 -1.9838005 -1.9835001 -1.9835001 -1.9814419 -1.9814419 -1.9777879 -1.9777879 -1.9777271 -1.9777271 -1.9772430 -1.9772430 -1.9766547 -1.9766547 -1.9745470 -1.9745470 -1.9732324 -1.9732324 -0.3226817 -0.3226817 -0.2256794 -0.2256794 0.2762362 0.2762362 0.3772445 0.3772445 0.4824579 0.4824579 0.5325201 0.5325201 0.5375548 0.5375548 0.5474371 0.5474371 0.6126505 0.6126505 0.7283517 0.7283517 0.9432139 0.9432139 0.9757399 0.9757399 0.9931887 0.9931887 1.1828480 1.1828480 1.2839128 1.2839128 1.3509107 1.3509107 1.5134916 1.5134916 1.6184119 1.6184119 1.6998551 1.6998551 1.8178443 1.8178443 1.8413748 1.8413748 1.9084370 1.9084370 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45158 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446507 -3.2446507 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838004 -1.9838004 -1.9835002 -1.9835002 -1.9814419 -1.9814419 -1.9777880 -1.9777880 -1.9777269 -1.9777269 -1.9772429 -1.9772429 -1.9766547 -1.9766547 -1.9745469 -1.9745469 -1.9732325 -1.9732325 -0.3226381 -0.3226381 -0.2257546 -0.2257546 0.2764392 0.2764392 0.3771139 0.3771139 0.4824366 0.4824366 0.5325373 0.5325373 0.5375517 0.5375517 0.5474282 0.5474282 0.6126542 0.6126542 0.7282389 0.7282389 0.9431964 0.9431964 0.9759284 0.9759284 0.9929847 0.9929847 1.1831117 1.1831117 1.2838869 1.2838869 1.3506843 1.3506843 1.5134535 1.5134535 1.6188295 1.6188295 1.7000178 1.7000178 1.8174070 1.8174070 1.8412233 1.8412233 1.9087533 1.9087533 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45270 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446507 -3.2446507 -3.2397158 -3.2397158 -3.2142298 -3.2142298 -1.9875353 -1.9875353 -1.9838004 -1.9838004 -1.9835002 -1.9835002 -1.9814419 -1.9814419 -1.9777882 -1.9777882 -1.9777267 -1.9777267 -1.9772428 -1.9772428 -1.9766547 -1.9766547 -1.9745468 -1.9745468 -1.9732327 -1.9732327 -0.3225954 -0.3225954 -0.2258282 -0.2258282 0.2766383 0.2766383 0.3769856 0.3769856 0.4824157 0.4824157 0.5325544 0.5325544 0.5375487 0.5375487 0.5474195 0.5474195 0.6126578 0.6126578 0.7281286 0.7281286 0.9431792 0.9431792 0.9761171 0.9761171 0.9927808 0.9927808 1.1833706 1.1833706 1.2838612 1.2838612 1.3504621 1.3504621 1.5134159 1.5134159 1.6192406 1.6192406 1.7001772 1.7001772 1.8169768 1.8169768 1.8410748 1.8410748 1.9090641 1.9090641 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45383 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875418 -1.9875418 -1.9838033 -1.9838033 -1.9835041 -1.9835041 -1.9814462 -1.9814462 -1.9777913 -1.9777913 -1.9777392 -1.9777392 -1.9772628 -1.9772628 -1.9766569 -1.9766569 -1.9745647 -1.9745647 -1.9732347 -1.9732347 -0.3225538 -0.3225538 -0.2259001 -0.2259001 0.2768323 0.2768323 0.3768597 0.3768597 0.4823948 0.4823948 0.5325696 0.5325696 0.5375444 0.5375444 0.5474109 0.5474109 0.6126589 0.6126589 0.7280113 0.7280113 0.9431618 0.9431618 0.9763060 0.9763060 0.9925764 0.9925764 1.1836240 1.1836240 1.2838357 1.2838357 1.3502439 1.3502439 1.5133785 1.5133785 1.6196437 1.6196437 1.7003320 1.7003320 1.8165522 1.8165522 1.8409285 1.8409285 1.9093667 1.9093667 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45495 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875418 -1.9875418 -1.9838033 -1.9838033 -1.9835041 -1.9835041 -1.9814462 -1.9814462 -1.9777914 -1.9777914 -1.9777391 -1.9777391 -1.9772628 -1.9772628 -1.9766569 -1.9766569 -1.9745646 -1.9745646 -1.9732348 -1.9732348 -0.3225130 -0.3225130 -0.2259704 -0.2259704 0.2770234 0.2770234 0.3767362 0.3767362 0.4823746 0.4823746 0.5325861 0.5325861 0.5375416 0.5375416 0.5474027 0.5474027 0.6126624 0.6126624 0.7279060 0.7279060 0.9431453 0.9431453 0.9764952 0.9764952 0.9923727 0.9923727 1.1838729 1.1838729 1.2838107 1.2838107 1.3500302 1.3500302 1.5133421 1.5133421 1.6200409 1.6200409 1.7004847 1.7004847 1.8161370 1.8161370 1.8407861 1.8407861 1.9096661 1.9096661 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45608 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875418 -1.9875418 -1.9838033 -1.9838033 -1.9835041 -1.9835041 -1.9814462 -1.9814462 -1.9777914 -1.9777914 -1.9777389 -1.9777389 -1.9772628 -1.9772628 -1.9766569 -1.9766569 -1.9745645 -1.9745645 -1.9732350 -1.9732350 -0.3224731 -0.3224731 -0.2260391 -0.2260391 0.2772103 0.2772103 0.3766152 0.3766152 0.4823549 0.4823549 0.5326024 0.5326024 0.5375388 0.5375388 0.5473946 0.5473946 0.6126657 0.6126657 0.7278031 0.7278031 0.9431293 0.9431293 0.9766847 0.9766847 0.9921691 0.9921691 1.1841167 1.1841167 1.2837860 1.2837860 1.3498210 1.3498210 1.5133063 1.5133063 1.6204310 1.6204310 1.7006342 1.7006342 1.8157294 1.8157294 1.8406467 1.8406467 1.9099596 1.9099596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45721 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875418 -1.9875418 -1.9838033 -1.9838033 -1.9835042 -1.9835042 -1.9814462 -1.9814462 -1.9777915 -1.9777915 -1.9777388 -1.9777388 -1.9772628 -1.9772628 -1.9766569 -1.9766569 -1.9745645 -1.9745645 -1.9732351 -1.9732351 -0.3224341 -0.3224341 -0.2261061 -0.2261061 0.2773932 0.2773932 0.3764966 0.3764966 0.4823355 0.4823355 0.5326185 0.5326185 0.5375360 0.5375360 0.5473868 0.5473868 0.6126690 0.6126690 0.7277028 0.7277028 0.9431136 0.9431136 0.9768744 0.9768744 0.9919656 0.9919656 1.1843553 1.1843553 1.2837616 1.2837616 1.3496161 1.3496161 1.5132712 1.5132712 1.6208137 1.6208137 1.7007802 1.7007802 1.8153298 1.8153298 1.8405105 1.8405105 1.9102471 1.9102471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45833 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875419 -1.9875419 -1.9838032 -1.9838032 -1.9835042 -1.9835042 -1.9814463 -1.9814463 -1.9777916 -1.9777916 -1.9777387 -1.9777387 -1.9772628 -1.9772628 -1.9766569 -1.9766569 -1.9745644 -1.9745644 -1.9732352 -1.9732352 -0.3223961 -0.3223961 -0.2261714 -0.2261714 0.2775718 0.2775718 0.3763806 0.3763806 0.4823165 0.4823165 0.5326342 0.5326342 0.5375334 0.5375334 0.5473791 0.5473791 0.6126722 0.6126722 0.7276050 0.7276050 0.9430983 0.9430983 0.9770643 0.9770643 0.9917622 0.9917622 1.1845888 1.1845888 1.2837376 1.2837376 1.3494158 1.3494158 1.5132368 1.5132368 1.6211888 1.6211888 1.7009228 1.7009228 1.8149382 1.8149382 1.8403774 1.8403774 1.9105285 1.9105285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45946 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875419 -1.9875419 -1.9838032 -1.9838032 -1.9835042 -1.9835042 -1.9814463 -1.9814463 -1.9777917 -1.9777917 -1.9777385 -1.9777385 -1.9772628 -1.9772628 -1.9766569 -1.9766569 -1.9745643 -1.9745643 -1.9732354 -1.9732354 -0.3223591 -0.3223591 -0.2262351 -0.2262351 0.2777463 0.2777463 0.3762672 0.3762672 0.4822979 0.4822979 0.5326497 0.5326497 0.5375308 0.5375308 0.5473717 0.5473717 0.6126753 0.6126753 0.7275098 0.7275098 0.9430833 0.9430833 0.9772545 0.9772545 0.9915590 0.9915590 1.1848169 1.1848169 1.2837139 1.2837139 1.3492200 1.3492200 1.5132030 1.5132030 1.6215563 1.6215563 1.7010620 1.7010620 1.8145547 1.8145547 1.8402475 1.8402475 1.9108037 1.9108037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46059 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875419 -1.9875419 -1.9838032 -1.9838032 -1.9835043 -1.9835043 -1.9814463 -1.9814463 -1.9777918 -1.9777918 -1.9777383 -1.9777383 -1.9772628 -1.9772628 -1.9766568 -1.9766568 -1.9745642 -1.9745642 -1.9732355 -1.9732355 -0.3223229 -0.3223229 -0.2262970 -0.2262970 0.2779165 0.2779165 0.3761563 0.3761563 0.4822797 0.4822797 0.5326648 0.5326648 0.5375283 0.5375283 0.5473645 0.5473645 0.6126783 0.6126783 0.7274170 0.7274170 0.9430688 0.9430688 0.9774448 0.9774448 0.9913559 0.9913559 1.1850396 1.1850396 1.2836907 1.2836907 1.3490288 1.3490288 1.5131699 1.5131699 1.6219159 1.6219159 1.7011977 1.7011977 1.8141797 1.8141797 1.8401207 1.8401207 1.9110726 1.9110726 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46171 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875419 -1.9875419 -1.9838032 -1.9838032 -1.9835043 -1.9835043 -1.9814463 -1.9814463 -1.9777919 -1.9777919 -1.9777381 -1.9777381 -1.9772628 -1.9772628 -1.9766568 -1.9766568 -1.9745642 -1.9745642 -1.9732356 -1.9732356 -0.3222878 -0.3222878 -0.2263574 -0.2263574 0.2780824 0.2780824 0.3760481 0.3760481 0.4822620 0.4822620 0.5326797 0.5326797 0.5375258 0.5375258 0.5473575 0.5473575 0.6126813 0.6126813 0.7273269 0.7273269 0.9430546 0.9430546 0.9776354 0.9776354 0.9911530 0.9911530 1.1852570 1.1852570 1.2836678 1.2836678 1.3488423 1.3488423 1.5131376 1.5131376 1.6222676 1.6222676 1.7013299 1.7013299 1.8138132 1.8138132 1.8399972 1.8399972 1.9113351 1.9113351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46284 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875419 -1.9875419 -1.9838032 -1.9838032 -1.9835043 -1.9835043 -1.9814464 -1.9814464 -1.9777920 -1.9777920 -1.9777380 -1.9777380 -1.9772628 -1.9772628 -1.9766568 -1.9766568 -1.9745641 -1.9745641 -1.9732357 -1.9732357 -0.3222536 -0.3222536 -0.2264160 -0.2264160 0.2782440 0.2782440 0.3759426 0.3759426 0.4822447 0.4822447 0.5326942 0.5326942 0.5375234 0.5375234 0.5473507 0.5473507 0.6126841 0.6126841 0.7272393 0.7272393 0.9430408 0.9430408 0.9778262 0.9778262 0.9909501 0.9909501 1.1854688 1.1854688 1.2836454 1.2836454 1.3486605 1.3486605 1.5131060 1.5131060 1.6226110 1.6226110 1.7014586 1.7014586 1.8134553 1.8134553 1.8398769 1.8398769 1.9115911 1.9115911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46396 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875419 -1.9875419 -1.9838031 -1.9838031 -1.9835043 -1.9835043 -1.9814464 -1.9814464 -1.9777921 -1.9777921 -1.9777378 -1.9777378 -1.9772628 -1.9772628 -1.9766568 -1.9766568 -1.9745640 -1.9745640 -1.9732358 -1.9732358 -0.3222204 -0.3222204 -0.2264729 -0.2264729 0.2784012 0.2784012 0.3758398 0.3758398 0.4822278 0.4822278 0.5327084 0.5327084 0.5375211 0.5375211 0.5473441 0.5473441 0.6126869 0.6126869 0.7271542 0.7271542 0.9430274 0.9430274 0.9780173 0.9780173 0.9907474 0.9907474 1.1856751 1.1856751 1.2836235 1.2836235 1.3484836 1.3484836 1.5130752 1.5130752 1.6229461 1.6229461 1.7015838 1.7015838 1.8131063 1.8131063 1.8397600 1.8397600 1.9118406 1.9118406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46509 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875419 -1.9875419 -1.9838031 -1.9838031 -1.9835044 -1.9835044 -1.9814464 -1.9814464 -1.9777922 -1.9777922 -1.9777376 -1.9777376 -1.9772628 -1.9772628 -1.9766568 -1.9766568 -1.9745640 -1.9745640 -1.9732360 -1.9732360 -0.3221881 -0.3221881 -0.2265282 -0.2265282 0.2785540 0.2785540 0.3757398 0.3757398 0.4822113 0.4822113 0.5327222 0.5327222 0.5375189 0.5375189 0.5473377 0.5473377 0.6126896 0.6126896 0.7270717 0.7270717 0.9430144 0.9430144 0.9782085 0.9782085 0.9905449 0.9905449 1.1858757 1.1858757 1.2836019 1.2836019 1.3483114 1.3483114 1.5130452 1.5130452 1.6232727 1.6232727 1.7017053 1.7017053 1.8127663 1.8127663 1.8396463 1.8396463 1.9120833 1.9120833 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46622 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875419 -1.9875419 -1.9838031 -1.9838031 -1.9835044 -1.9835044 -1.9814464 -1.9814464 -1.9777924 -1.9777924 -1.9777373 -1.9777373 -1.9772628 -1.9772628 -1.9766568 -1.9766568 -1.9745639 -1.9745639 -1.9732361 -1.9732361 -0.3221569 -0.3221569 -0.2265817 -0.2265817 0.2787024 0.2787024 0.3756425 0.3756425 0.4821953 0.4821953 0.5327357 0.5327357 0.5375167 0.5375167 0.5473315 0.5473315 0.6126922 0.6126922 0.7269918 0.7269918 0.9430018 0.9430018 0.9783999 0.9783999 0.9903425 0.9903425 1.1860707 1.1860707 1.2835809 1.2835809 1.3481442 1.3481442 1.5130160 1.5130160 1.6235906 1.6235906 1.7018233 1.7018233 1.8124354 1.8124354 1.8395360 1.8395360 1.9123193 1.9123193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46734 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875419 -1.9875419 -1.9838031 -1.9838031 -1.9835044 -1.9835044 -1.9814464 -1.9814464 -1.9777925 -1.9777925 -1.9777371 -1.9777371 -1.9772628 -1.9772628 -1.9766568 -1.9766568 -1.9745639 -1.9745639 -1.9732362 -1.9732362 -0.3221266 -0.3221266 -0.2266336 -0.2266336 0.2788463 0.2788463 0.3755481 0.3755481 0.4821798 0.4821798 0.5327489 0.5327489 0.5375146 0.5375146 0.5473256 0.5473256 0.6126947 0.6126947 0.7269144 0.7269144 0.9429896 0.9429896 0.9785915 0.9785915 0.9901403 0.9901403 1.1862600 1.1862600 1.2835604 1.2835604 1.3479820 1.3479820 1.5129876 1.5129876 1.6238998 1.6238998 1.7019376 1.7019376 1.8121138 1.8121138 1.8394290 1.8394290 1.9125485 1.9125485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46847 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446510 -3.2446510 -3.2397161 -3.2397161 -3.2142307 -3.2142307 -1.9875419 -1.9875419 -1.9838031 -1.9838031 -1.9835044 -1.9835044 -1.9814465 -1.9814465 -1.9777926 -1.9777926 -1.9777369 -1.9777369 -1.9772628 -1.9772628 -1.9766568 -1.9766568 -1.9745638 -1.9745638 -1.9732363 -1.9732363 -0.3220973 -0.3220973 -0.2266837 -0.2266837 0.2789857 0.2789857 0.3754565 0.3754565 0.4821647 0.4821647 0.5327617 0.5327617 0.5375126 0.5375126 0.5473198 0.5473198 0.6126972 0.6126972 0.7268396 0.7268396 0.9429777 0.9429777 0.9787833 0.9787833 0.9899383 0.9899383 1.1864434 1.1864434 1.2835404 1.2835404 1.3478247 1.3478247 1.5129600 1.5129600 1.6242000 1.6242000 1.7020483 1.7020483 1.8118017 1.8118017 1.8393254 1.8393254 1.9127707 1.9127707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46959 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875416 -1.9875416 -1.9837912 -1.9837912 -1.9835038 -1.9835038 -1.9814395 -1.9814395 -1.9777776 -1.9777776 -1.9776988 -1.9776988 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745588 -1.9745588 -1.9732307 -1.9732307 -0.3220689 -0.3220689 -0.2267317 -0.2267317 0.2791215 0.2791215 0.3753679 0.3753679 0.4821518 0.4821518 0.5327746 0.5327746 0.5375158 0.5375158 0.5473145 0.5473145 0.6127127 0.6127127 0.7267740 0.7267740 0.9429666 0.9429666 0.9789767 0.9789767 0.9897375 0.9897375 1.1866210 1.1866210 1.2835213 1.2835213 1.3476732 1.3476732 1.5129352 1.5129352 1.6244921 1.6244921 1.7021571 1.7021571 1.8115012 1.8115012 1.8392269 1.8392269 1.9129873 1.9129873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47072 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875416 -1.9875416 -1.9837912 -1.9837912 -1.9835039 -1.9835039 -1.9814396 -1.9814396 -1.9777774 -1.9777774 -1.9776990 -1.9776990 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745587 -1.9745587 -1.9732308 -1.9732308 -0.3220415 -0.3220415 -0.2267784 -0.2267784 0.2792518 0.2792518 0.3752821 0.3752821 0.4821376 0.4821376 0.5327866 0.5327866 0.5375139 0.5375139 0.5473091 0.5473091 0.6127150 0.6127150 0.7267044 0.7267044 0.9429556 0.9429556 0.9791688 0.9791688 0.9895359 0.9895359 1.1867927 1.1867927 1.2835024 1.2835024 1.3475261 1.3475261 1.5129093 1.5129093 1.6247740 1.6247740 1.7022605 1.7022605 1.8112083 1.8112083 1.8391302 1.8391302 1.9131954 1.9131954 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47185 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875416 -1.9875416 -1.9837912 -1.9837912 -1.9835039 -1.9835039 -1.9814396 -1.9814396 -1.9777773 -1.9777773 -1.9776992 -1.9776992 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745587 -1.9745587 -1.9732309 -1.9732309 -0.3220152 -0.3220152 -0.2268234 -0.2268234 0.2793774 0.2793774 0.3751993 0.3751993 0.4821240 0.4821240 0.5327982 0.5327982 0.5375121 0.5375121 0.5473039 0.5473039 0.6127171 0.6127171 0.7266373 0.7266373 0.9429449 0.9429449 0.9793611 0.9793611 0.9893344 0.9893344 1.1869583 1.1869583 1.2834840 1.2834840 1.3473841 1.3473841 1.5128843 1.5128843 1.6250465 1.6250465 1.7023601 1.7023601 1.8109252 1.8109252 1.8390369 1.8390369 1.9133962 1.9133962 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47297 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837912 -1.9837912 -1.9835039 -1.9835039 -1.9814396 -1.9814396 -1.9777771 -1.9777771 -1.9776994 -1.9776994 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745586 -1.9745586 -1.9732310 -1.9732310 -0.3219899 -0.3219899 -0.2268667 -0.2268667 0.2794984 0.2794984 0.3751195 0.3751195 0.4821108 0.4821108 0.5328095 0.5328095 0.5375103 0.5375103 0.5472990 0.5472990 0.6127192 0.6127192 0.7265729 0.7265729 0.9429347 0.9429347 0.9795535 0.9795535 0.9891332 0.9891332 1.1871180 1.1871180 1.2834662 1.2834662 1.3472474 1.3472474 1.5128602 1.5128602 1.6253094 1.6253094 1.7024560 1.7024560 1.8106521 1.8106521 1.8389470 1.8389470 1.9135899 1.9135899 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47410 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837912 -1.9837912 -1.9835039 -1.9835039 -1.9814396 -1.9814396 -1.9777769 -1.9777769 -1.9776996 -1.9776996 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745585 -1.9745585 -1.9732311 -1.9732311 -0.3219656 -0.3219656 -0.2269082 -0.2269082 0.2796147 0.2796147 0.3750426 0.3750426 0.4820982 0.4820982 0.5328203 0.5328203 0.5375086 0.5375086 0.5472942 0.5472942 0.6127212 0.6127212 0.7265111 0.7265111 0.9429249 0.9429249 0.9797461 0.9797461 0.9889321 0.9889321 1.1872715 1.1872715 1.2834490 1.2834490 1.3471158 1.3471158 1.5128369 1.5128369 1.6255627 1.6255627 1.7025481 1.7025481 1.8103891 1.8103891 1.8388607 1.8388607 1.9137762 1.9137762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47523 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837912 -1.9837912 -1.9835040 -1.9835040 -1.9814396 -1.9814396 -1.9777768 -1.9777768 -1.9776998 -1.9776998 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745585 -1.9745585 -1.9732312 -1.9732312 -0.3219422 -0.3219422 -0.2269480 -0.2269480 0.2797263 0.2797263 0.3749689 0.3749689 0.4820860 0.4820860 0.5328307 0.5328307 0.5375070 0.5375070 0.5472897 0.5472897 0.6127231 0.6127231 0.7264518 0.7264518 0.9429155 0.9429155 0.9799387 0.9799387 0.9887313 0.9887313 1.1874189 1.1874189 1.2834323 1.2834323 1.3469896 1.3469896 1.5128146 1.5128146 1.6258063 1.6258063 1.7026365 1.7026365 1.8101364 1.8101364 1.8387779 1.8387779 1.9139551 1.9139551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47635 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837912 -1.9837912 -1.9835040 -1.9835040 -1.9814396 -1.9814396 -1.9777767 -1.9777767 -1.9776999 -1.9776999 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745584 -1.9745584 -1.9732313 -1.9732313 -0.3219199 -0.3219199 -0.2269860 -0.2269860 0.2798331 0.2798331 0.3748982 0.3748982 0.4820743 0.4820743 0.5328407 0.5328407 0.5375055 0.5375055 0.5472853 0.5472853 0.6127249 0.6127249 0.7263952 0.7263952 0.9429064 0.9429064 0.9801315 0.9801315 0.9885308 0.9885308 1.1875601 1.1875601 1.2834164 1.2834164 1.3468687 1.3468687 1.5127932 1.5127932 1.6260399 1.6260399 1.7027210 1.7027210 1.8098940 1.8098940 1.8386986 1.8386986 1.9141265 1.9141265 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47748 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837912 -1.9837912 -1.9835040 -1.9835040 -1.9814397 -1.9814397 -1.9777765 -1.9777765 -1.9777001 -1.9777001 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745584 -1.9745584 -1.9732313 -1.9732313 -0.3218987 -0.3218987 -0.2270223 -0.2270223 0.2799352 0.2799352 0.3748306 0.3748306 0.4820632 0.4820632 0.5328503 0.5328503 0.5375040 0.5375040 0.5472812 0.5472812 0.6127266 0.6127266 0.7263412 0.7263412 0.9428978 0.9428978 0.9803244 0.9803244 0.9883306 0.9883306 1.1876951 1.1876951 1.2834010 1.2834010 1.3467531 1.3467531 1.5127727 1.5127727 1.6262635 1.6262635 1.7028018 1.7028018 1.8096620 1.8096620 1.8386229 1.8386229 1.9142904 1.9142904 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47860 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837912 -1.9837912 -1.9835040 -1.9835040 -1.9814397 -1.9814397 -1.9777764 -1.9777764 -1.9777003 -1.9777003 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745583 -1.9745583 -1.9732314 -1.9732314 -0.3218784 -0.3218784 -0.2270568 -0.2270568 0.2800324 0.2800324 0.3747661 0.3747661 0.4820526 0.4820526 0.5328595 0.5328595 0.5375026 0.5375026 0.5472772 0.5472772 0.6127283 0.6127283 0.7262898 0.7262898 0.9428897 0.9428897 0.9805173 0.9805173 0.9881306 0.9881306 1.1878238 1.1878238 1.2833863 1.2833863 1.3466430 1.3466430 1.5127532 1.5127532 1.6264770 1.6264770 1.7028787 1.7028787 1.8094406 1.8094406 1.8385507 1.8385507 1.9144468 1.9144468 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47973 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837912 -1.9837912 -1.9835041 -1.9835041 -1.9814397 -1.9814397 -1.9777763 -1.9777763 -1.9777004 -1.9777004 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745583 -1.9745583 -1.9732315 -1.9732315 -0.3218591 -0.3218591 -0.2270896 -0.2270896 0.2801249 0.2801249 0.3747047 0.3747047 0.4820425 0.4820425 0.5328682 0.5328682 0.5375013 0.5375013 0.5472735 0.5472735 0.6127298 0.6127298 0.7262410 0.7262410 0.9428819 0.9428819 0.9807102 0.9807102 0.9879310 0.9879310 1.1879462 1.1879462 1.2833723 1.2833723 1.3465382 1.3465382 1.5127346 1.5127346 1.6266802 1.6266802 1.7029518 1.7029518 1.8092299 1.8092299 1.8384821 1.8384821 1.9145954 1.9145954 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48086 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837912 -1.9837912 -1.9835041 -1.9835041 -1.9814397 -1.9814397 -1.9777761 -1.9777761 -1.9777006 -1.9777006 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745583 -1.9745583 -1.9732316 -1.9732316 -0.3218409 -0.3218409 -0.2271207 -0.2271207 0.2802125 0.2802125 0.3746466 0.3746466 0.4820329 0.4820329 0.5328765 0.5328765 0.5375000 0.5375000 0.5472699 0.5472699 0.6127313 0.6127313 0.7261948 0.7261948 0.9428745 0.9428745 0.9809031 0.9809031 0.9877318 0.9877318 1.1880622 1.1880622 1.2833589 1.2833589 1.3464390 1.3464390 1.5127170 1.5127170 1.6268731 1.6268731 1.7030211 1.7030211 1.8090300 1.8090300 1.8384172 1.8384172 1.9147364 1.9147364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48198 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837912 -1.9837912 -1.9835041 -1.9835041 -1.9814397 -1.9814397 -1.9777760 -1.9777760 -1.9777007 -1.9777007 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745582 -1.9745582 -1.9732316 -1.9732316 -0.3218237 -0.3218237 -0.2271500 -0.2271500 0.2802952 0.2802952 0.3745916 0.3745916 0.4820238 0.4820238 0.5328843 0.5328843 0.5374988 0.5374988 0.5472666 0.5472666 0.6127327 0.6127327 0.7261512 0.7261512 0.9428676 0.9428676 0.9810960 0.9810960 0.9875330 0.9875330 1.1881718 1.1881718 1.2833463 1.2833463 1.3463452 1.3463452 1.5127003 1.5127003 1.6270555 1.6270555 1.7030864 1.7030864 1.8088409 1.8088409 1.8383559 1.8383559 1.9148696 1.9148696 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48311 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837912 -1.9837912 -1.9835041 -1.9835041 -1.9814397 -1.9814397 -1.9777759 -1.9777759 -1.9777008 -1.9777008 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745582 -1.9745582 -1.9732317 -1.9732317 -0.3218075 -0.3218075 -0.2271775 -0.2271775 0.2803730 0.2803730 0.3745399 0.3745399 0.4820153 0.4820153 0.5328917 0.5328917 0.5374977 0.5374977 0.5472635 0.5472635 0.6127340 0.6127340 0.7261103 0.7261103 0.9428610 0.9428610 0.9812888 0.9812888 0.9873346 0.9873346 1.1882750 1.1882750 1.2833343 1.2833343 1.3462569 1.3462569 1.5126847 1.5126847 1.6272273 1.6272273 1.7031479 1.7031479 1.8086629 1.8086629 1.8382982 1.8382982 1.9149950 1.9149950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48423 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837912 -1.9837912 -1.9835041 -1.9835041 -1.9814397 -1.9814397 -1.9777758 -1.9777758 -1.9777009 -1.9777009 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745582 -1.9745582 -1.9732317 -1.9732317 -0.3217924 -0.3217924 -0.2272032 -0.2272032 0.2804460 0.2804460 0.3744914 0.3744914 0.4820073 0.4820073 0.5328986 0.5328986 0.5374967 0.5374967 0.5472605 0.5472605 0.6127353 0.6127353 0.7260720 0.7260720 0.9428549 0.9428549 0.9814814 0.9814814 0.9871368 0.9871368 1.1883717 1.1883717 1.2833231 1.2833231 1.3461743 1.3461743 1.5126700 1.5126700 1.6273885 1.6273885 1.7032055 1.7032055 1.8084959 1.8084959 1.8382442 1.8382442 1.9151125 1.9151125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48536 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837912 -1.9837912 -1.9835041 -1.9835041 -1.9814397 -1.9814397 -1.9777757 -1.9777757 -1.9777011 -1.9777011 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745581 -1.9745581 -1.9732318 -1.9732318 -0.3217783 -0.3217783 -0.2272272 -0.2272272 0.2805139 0.2805139 0.3744461 0.3744461 0.4819998 0.4819998 0.5329051 0.5329051 0.5374957 0.5374957 0.5472578 0.5472578 0.6127364 0.6127364 0.7260364 0.7260364 0.9428492 0.9428492 0.9816737 0.9816737 0.9869396 0.9869396 1.1884618 1.1884618 1.2833125 1.2833125 1.3460972 1.3460972 1.5126562 1.5126562 1.6275390 1.6275390 1.7032591 1.7032591 1.8083400 1.8083400 1.8381938 1.8381938 1.9152221 1.9152221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48649 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837912 -1.9837912 -1.9835041 -1.9835041 -1.9814397 -1.9814397 -1.9777756 -1.9777756 -1.9777012 -1.9777012 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745581 -1.9745581 -1.9732319 -1.9732319 -0.3217652 -0.3217652 -0.2272495 -0.2272495 0.2805769 0.2805769 0.3744042 0.3744042 0.4819929 0.4819929 0.5329111 0.5329111 0.5374948 0.5374948 0.5472553 0.5472553 0.6127375 0.6127375 0.7260033 0.7260033 0.9428439 0.9428439 0.9818656 0.9818656 0.9867431 0.9867431 1.1885455 1.1885455 1.2833028 1.2833028 1.3460257 1.3460257 1.5126435 1.5126435 1.6276787 1.6276787 1.7033088 1.7033088 1.8081954 1.8081954 1.8381471 1.8381471 1.9153238 1.9153238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48761 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875418 -1.9875418 -1.9837912 -1.9837912 -1.9835042 -1.9835042 -1.9814397 -1.9814397 -1.9777756 -1.9777756 -1.9777013 -1.9777013 -1.9772473 -1.9772473 -1.9766561 -1.9766561 -1.9745581 -1.9745581 -1.9732319 -1.9732319 -0.3217532 -0.3217532 -0.2272699 -0.2272699 0.2806350 0.2806350 0.3743655 0.3743655 0.4819865 0.4819865 0.5329166 0.5329166 0.5374940 0.5374940 0.5472530 0.5472530 0.6127384 0.6127384 0.7259729 0.7259729 0.9428391 0.9428391 0.9820570 0.9820570 0.9865476 0.9865476 1.1886225 1.1886225 1.2832937 1.2832937 1.3459598 1.3459598 1.5126318 1.5126318 1.6278075 1.6278075 1.7033546 1.7033546 1.8080620 1.8080620 1.8381041 1.8381041 1.9154174 1.9154174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48874 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875418 -1.9875418 -1.9837913 -1.9837913 -1.9835042 -1.9835042 -1.9814398 -1.9814398 -1.9777755 -1.9777755 -1.9777013 -1.9777013 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745580 -1.9745580 -1.9732319 -1.9732319 -0.3217422 -0.3217422 -0.2272886 -0.2272886 0.2806880 0.2806880 0.3743301 0.3743301 0.4819807 0.4819807 0.5329217 0.5329217 0.5374932 0.5374932 0.5472508 0.5472508 0.6127393 0.6127393 0.7259452 0.7259452 0.9428346 0.9428346 0.9822477 0.9822477 0.9863531 0.9863531 1.1886929 1.1886929 1.2832854 1.2832854 1.3458996 1.3458996 1.5126210 1.5126210 1.6279253 1.6279253 1.7033965 1.7033965 1.8079400 1.8079400 1.8380648 1.8380648 1.9155031 1.9155031 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48986 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875418 -1.9875418 -1.9837913 -1.9837913 -1.9835042 -1.9835042 -1.9814398 -1.9814398 -1.9777754 -1.9777754 -1.9777014 -1.9777014 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745580 -1.9745580 -1.9732320 -1.9732320 -0.3217323 -0.3217323 -0.2273055 -0.2273055 0.2807361 0.2807361 0.3742981 0.3742981 0.4819754 0.4819754 0.5329263 0.5329263 0.5374925 0.5374925 0.5472489 0.5472489 0.6127401 0.6127401 0.7259200 0.7259200 0.9428306 0.9428306 0.9824373 0.9824373 0.9861601 0.9861601 1.1887567 1.1887567 1.2832779 1.2832779 1.3458451 1.3458451 1.5126113 1.5126113 1.6280321 1.6280321 1.7034344 1.7034344 1.8078295 1.8078295 1.8380293 1.8380293 1.9155807 1.9155807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49099 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875418 -1.9875418 -1.9837913 -1.9837913 -1.9835042 -1.9835042 -1.9814398 -1.9814398 -1.9777754 -1.9777754 -1.9777015 -1.9777015 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745580 -1.9745580 -1.9732320 -1.9732320 -0.3217234 -0.3217234 -0.2273207 -0.2273207 0.2807791 0.2807791 0.3742694 0.3742694 0.4819707 0.4819707 0.5329304 0.5329304 0.5374919 0.5374919 0.5472472 0.5472472 0.6127409 0.6127409 0.7258976 0.7258976 0.9428270 0.9428270 0.9826255 0.9826255 0.9859688 0.9859688 1.1888139 1.1888139 1.2832712 1.2832712 1.3457963 1.3457963 1.5126026 1.5126026 1.6281278 1.6281278 1.7034683 1.7034683 1.8077304 1.8077304 1.8379974 1.8379974 1.9156502 1.9156502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49212 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875418 -1.9875418 -1.9837913 -1.9837913 -1.9835042 -1.9835042 -1.9814398 -1.9814398 -1.9777753 -1.9777753 -1.9777016 -1.9777016 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745580 -1.9745580 -1.9732320 -1.9732320 -0.3217155 -0.3217155 -0.2273340 -0.2273340 0.2808171 0.2808171 0.3742440 0.3742440 0.4819665 0.4819665 0.5329341 0.5329341 0.5374914 0.5374914 0.5472457 0.5472457 0.6127415 0.6127415 0.7258777 0.7258777 0.9428238 0.9428238 0.9828115 0.9828115 0.9857801 0.9857801 1.1888644 1.1888644 1.2832652 1.2832652 1.3457531 1.3457531 1.5125949 1.5125949 1.6282123 1.6282123 1.7034982 1.7034982 1.8076429 1.8076429 1.8379693 1.8379693 1.9157116 1.9157116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49324 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875418 -1.9875418 -1.9837913 -1.9837913 -1.9835042 -1.9835042 -1.9814398 -1.9814398 -1.9777753 -1.9777753 -1.9777016 -1.9777016 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745580 -1.9745580 -1.9732321 -1.9732321 -0.3217087 -0.3217087 -0.2273456 -0.2273456 0.2808500 0.2808500 0.3742220 0.3742220 0.4819629 0.4819629 0.5329372 0.5329372 0.5374909 0.5374909 0.5472444 0.5472444 0.6127421 0.6127421 0.7258605 0.7258605 0.9428211 0.9428211 0.9829944 0.9829944 0.9855949 0.9855949 1.1889081 1.1889081 1.2832600 1.2832600 1.3457157 1.3457157 1.5125883 1.5125883 1.6282857 1.6282857 1.7035242 1.7035242 1.8075669 1.8075669 1.8379449 1.8379449 1.9157649 1.9157649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49437 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875418 -1.9875418 -1.9837913 -1.9837913 -1.9835042 -1.9835042 -1.9814398 -1.9814398 -1.9777752 -1.9777752 -1.9777017 -1.9777017 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3217029 -0.3217029 -0.2273554 -0.2273554 0.2808779 0.2808779 0.3742034 0.3742034 0.4819598 0.4819598 0.5329399 0.5329399 0.5374905 0.5374905 0.5472433 0.5472433 0.6127425 0.6127425 0.7258460 0.7258460 0.9428187 0.9428187 0.9831725 0.9831725 0.9854147 0.9854147 1.1889452 1.1889452 1.2832556 1.2832556 1.3456840 1.3456840 1.5125826 1.5125826 1.6283479 1.6283479 1.7035462 1.7035462 1.8075026 1.8075026 1.8379243 1.8379243 1.9158100 1.9158100 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49550 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875418 -1.9875418 -1.9837913 -1.9837913 -1.9835042 -1.9835042 -1.9814398 -1.9814398 -1.9777752 -1.9777752 -1.9777017 -1.9777017 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216982 -0.3216982 -0.2273634 -0.2273634 0.2809008 0.2809008 0.3741882 0.3741882 0.4819573 0.4819573 0.5329421 0.5329421 0.5374902 0.5374902 0.5472424 0.5472424 0.6127429 0.6127429 0.7258341 0.7258341 0.9428168 0.9428168 0.9833431 0.9833431 0.9852425 0.9852425 1.1889756 1.1889756 1.2832520 1.2832520 1.3456581 1.3456581 1.5125780 1.5125780 1.6283988 1.6283988 1.7035642 1.7035642 1.8074499 1.8074499 1.8379074 1.8379074 1.9158469 1.9158469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49662 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875418 -1.9875418 -1.9837913 -1.9837913 -1.9835042 -1.9835042 -1.9814398 -1.9814398 -1.9777752 -1.9777752 -1.9777017 -1.9777017 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216945 -0.3216945 -0.2273697 -0.2273697 0.2809185 0.2809185 0.3741763 0.3741763 0.4819553 0.4819553 0.5329438 0.5329438 0.5374899 0.5374899 0.5472417 0.5472417 0.6127432 0.6127432 0.7258248 0.7258248 0.9428154 0.9428154 0.9835010 0.9835010 0.9850833 0.9850833 1.1889992 1.1889992 1.2832492 1.2832492 1.3456379 1.3456379 1.5125744 1.5125744 1.6284385 1.6284385 1.7035782 1.7035782 1.8074089 1.8074089 1.8378942 1.8378942 1.9158756 1.9158756 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49775 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875418 -1.9875418 -1.9837913 -1.9837913 -1.9835042 -1.9835042 -1.9814398 -1.9814398 -1.9777752 -1.9777752 -1.9777018 -1.9777018 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216919 -0.3216919 -0.2273741 -0.2273741 0.2809312 0.2809312 0.3741678 0.3741678 0.4819539 0.4819539 0.5329450 0.5329450 0.5374897 0.5374897 0.5472411 0.5472411 0.6127434 0.6127434 0.7258182 0.7258182 0.9428143 0.9428143 0.9836369 0.9836369 0.9849465 0.9849465 1.1890161 1.1890161 1.2832472 1.2832472 1.3456235 1.3456235 1.5125718 1.5125718 1.6284668 1.6284668 1.7035882 1.7035882 1.8073796 1.8073796 1.8378848 1.8378848 1.9158961 1.9158961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49887 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875418 -1.9875418 -1.9837913 -1.9837913 -1.9835042 -1.9835042 -1.9814398 -1.9814398 -1.9777752 -1.9777752 -1.9777018 -1.9777018 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216904 -0.3216904 -0.2273768 -0.2273768 0.2809388 0.2809388 0.3741627 0.3741627 0.4819531 0.4819531 0.5329457 0.5329457 0.5374896 0.5374896 0.5472408 0.5472408 0.6127435 0.6127435 0.7258142 0.7258142 0.9428137 0.9428137 0.9837343 0.9837343 0.9848486 0.9848486 1.1890262 1.1890262 1.2832460 1.2832460 1.3456149 1.3456149 1.5125703 1.5125703 1.6284838 1.6284838 1.7035942 1.7035942 1.8073620 1.8073620 1.8378792 1.8378792 1.9159085 1.9159085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00000 S MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875418 -1.9875418 -1.9837913 -1.9837913 -1.9835042 -1.9835042 -1.9814398 -1.9814398 -1.9777751 -1.9777751 -1.9777018 -1.9777018 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216898 -0.3216898 -0.2273777 -0.2273777 0.2809414 0.2809414 0.3741610 0.3741610 0.4819528 0.4819528 0.5329460 0.5329460 0.5374896 0.5374896 0.5472407 0.5472407 0.6127436 0.6127436 0.7258129 0.7258129 0.9428134 0.9428134 0.9837708 0.9837708 0.9848119 0.9848119 1.1890296 1.1890296 1.2832456 1.2832456 1.3456120 1.3456120 1.5125697 1.5125697 1.6284894 1.6284894 1.7035962 1.7035962 1.8073562 1.8073562 1.8378773 1.8378773 1.9159126 1.9159126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00055 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875418 -1.9875418 -1.9837913 -1.9837913 -1.9835042 -1.9835042 -1.9814398 -1.9814398 -1.9777752 -1.9777752 -1.9777018 -1.9777018 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216895 -0.3216895 -0.2273773 -0.2273773 0.2809417 0.2809417 0.3741611 0.3741611 0.4819530 0.4819530 0.5329460 0.5329460 0.5374843 0.5374843 0.5472461 0.5472461 0.6127435 0.6127435 0.7258129 0.7258129 0.9428131 0.9428131 0.9837681 0.9837681 0.9848072 0.9848072 1.1890301 1.1890301 1.2832513 1.2832513 1.3456125 1.3456125 1.5125728 1.5125728 1.6284886 1.6284886 1.7035910 1.7035910 1.8073576 1.8073576 1.8378597 1.8378597 1.9159315 1.9159315 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00110 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446501 -3.2446501 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837913 -1.9837913 -1.9835042 -1.9835042 -1.9814398 -1.9814398 -1.9777752 -1.9777752 -1.9777018 -1.9777018 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216885 -0.3216885 -0.2273762 -0.2273762 0.2809426 0.2809426 0.3741613 0.3741613 0.4819535 0.4819535 0.5329461 0.5329461 0.5374684 0.5374684 0.5472620 0.5472620 0.6127431 0.6127431 0.7258128 0.7258128 0.9428120 0.9428120 0.9837598 0.9837598 0.9847933 0.9847933 1.1890316 1.1890316 1.2832681 1.2832681 1.3456138 1.3456138 1.5125821 1.5125821 1.6284861 1.6284861 1.7035754 1.7035754 1.8073619 1.8073619 1.8378071 1.8378071 1.9159882 1.9159882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00165 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446502 -3.2446502 -3.2397160 -3.2397160 -3.2142297 -3.2142297 -1.9875417 -1.9875417 -1.9837913 -1.9837913 -1.9835041 -1.9835041 -1.9814398 -1.9814398 -1.9777752 -1.9777752 -1.9777018 -1.9777018 -1.9772474 -1.9772474 -1.9766561 -1.9766561 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216869 -0.3216869 -0.2273743 -0.2273743 0.2809440 0.2809440 0.3741617 0.3741617 0.4819544 0.4819544 0.5329462 0.5329462 0.5374420 0.5374420 0.5472884 0.5472884 0.6127425 0.6127425 0.7258127 0.7258127 0.9428102 0.9428102 0.9837462 0.9837462 0.9847699 0.9847699 1.1890342 1.1890342 1.2832963 1.2832963 1.3456162 1.3456162 1.5125976 1.5125976 1.6284819 1.6284819 1.7035494 1.7035494 1.8073690 1.8073690 1.8377195 1.8377195 1.9160825 1.9160825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00220 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446503 -3.2446503 -3.2397159 -3.2397159 -3.2142297 -3.2142297 -1.9875416 -1.9875416 -1.9837913 -1.9837913 -1.9835040 -1.9835040 -1.9814398 -1.9814398 -1.9777752 -1.9777752 -1.9777018 -1.9777018 -1.9772473 -1.9772473 -1.9766560 -1.9766560 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216847 -0.3216847 -0.2273717 -0.2273717 0.2809461 0.2809461 0.3741622 0.3741622 0.4819557 0.4819557 0.5329463 0.5329463 0.5374053 0.5374053 0.5473251 0.5473251 0.6127416 0.6127416 0.7258125 0.7258125 0.9428076 0.9428076 0.9837270 0.9837270 0.9847372 0.9847372 1.1890379 1.1890379 1.2833357 1.2833357 1.3456194 1.3456194 1.5126193 1.5126193 1.6284760 1.6284760 1.7035131 1.7035131 1.8073790 1.8073790 1.8375972 1.8375972 1.9162142 1.9162142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00275 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446504 -3.2446504 -3.2397159 -3.2397159 -3.2142297 -3.2142297 -1.9875416 -1.9875416 -1.9837913 -1.9837913 -1.9835039 -1.9835039 -1.9814399 -1.9814399 -1.9777752 -1.9777752 -1.9777018 -1.9777018 -1.9772473 -1.9772473 -1.9766560 -1.9766560 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216818 -0.3216818 -0.2273683 -0.2273683 0.2809488 0.2809488 0.3741629 0.3741629 0.4819573 0.4819573 0.5329465 0.5329465 0.5373585 0.5373585 0.5473720 0.5473720 0.6127405 0.6127405 0.7258123 0.7258123 0.9428044 0.9428044 0.9837024 0.9837024 0.9846952 0.9846952 1.1890426 1.1890426 1.2833863 1.2833863 1.3456236 1.3456236 1.5126472 1.5126472 1.6284684 1.6284684 1.7034664 1.7034664 1.8073918 1.8073918 1.8374406 1.8374406 1.9163829 1.9163829 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00330 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446505 -3.2446505 -3.2397159 -3.2397159 -3.2142296 -3.2142296 -1.9875415 -1.9875415 -1.9837914 -1.9837914 -1.9835038 -1.9835038 -1.9814399 -1.9814399 -1.9777753 -1.9777753 -1.9777019 -1.9777019 -1.9772473 -1.9772473 -1.9766560 -1.9766560 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216782 -0.3216782 -0.2273642 -0.2273642 0.2809520 0.2809520 0.3741637 0.3741637 0.4819593 0.4819593 0.5329467 0.5329467 0.5373019 0.5373019 0.5474286 0.5474286 0.6127392 0.6127392 0.7258120 0.7258120 0.9428003 0.9428003 0.9836723 0.9836723 0.9846439 0.9846439 1.1890483 1.1890483 1.2834482 1.2834482 1.3456287 1.3456287 1.5126812 1.5126812 1.6284592 1.6284592 1.7034093 1.7034093 1.8074074 1.8074074 1.8372502 1.8372502 1.9165882 1.9165882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00385 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446507 -3.2446507 -3.2397159 -3.2397159 -3.2142296 -3.2142296 -1.9875413 -1.9875413 -1.9837914 -1.9837914 -1.9835036 -1.9835036 -1.9814399 -1.9814399 -1.9777753 -1.9777753 -1.9777019 -1.9777019 -1.9772473 -1.9772473 -1.9766559 -1.9766559 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216740 -0.3216740 -0.2273593 -0.2273593 0.2809559 0.2809559 0.3741647 0.3741647 0.4819616 0.4819616 0.5329470 0.5329470 0.5372358 0.5372358 0.5474948 0.5474948 0.6127376 0.6127376 0.7258117 0.7258117 0.9427956 0.9427956 0.9836368 0.9836368 0.9845833 0.9845833 1.1890551 1.1890551 1.2835213 1.2835213 1.3456347 1.3456347 1.5127215 1.5127215 1.6284482 1.6284482 1.7033420 1.7033420 1.8074259 1.8074259 1.8370264 1.8370264 1.9168295 1.9168295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00441 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446509 -3.2446509 -3.2397159 -3.2397159 -3.2142296 -3.2142296 -1.9875412 -1.9875412 -1.9837915 -1.9837915 -1.9835035 -1.9835035 -1.9814400 -1.9814400 -1.9777754 -1.9777754 -1.9777019 -1.9777019 -1.9772473 -1.9772473 -1.9766559 -1.9766559 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216692 -0.3216692 -0.2273537 -0.2273537 0.2809603 0.2809603 0.3741658 0.3741658 0.4819643 0.4819643 0.5329473 0.5329473 0.5371606 0.5371606 0.5475700 0.5475700 0.6127358 0.6127358 0.7258114 0.7258114 0.9427901 0.9427901 0.9835958 0.9835958 0.9845134 0.9845134 1.1890629 1.1890629 1.2836056 1.2836056 1.3456417 1.3456417 1.5127679 1.5127679 1.6284356 1.6284356 1.7032644 1.7032644 1.8074471 1.8074471 1.8367698 1.8367698 1.9171061 1.9171061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00496 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446511 -3.2446511 -3.2397159 -3.2397159 -3.2142296 -3.2142296 -1.9875410 -1.9875410 -1.9837915 -1.9837915 -1.9835033 -1.9835033 -1.9814400 -1.9814400 -1.9777754 -1.9777754 -1.9777020 -1.9777020 -1.9772473 -1.9772473 -1.9766558 -1.9766558 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216637 -0.3216637 -0.2273473 -0.2273473 0.2809654 0.2809654 0.3741671 0.3741671 0.4819674 0.4819674 0.5329476 0.5329476 0.5370767 0.5370767 0.5476540 0.5476540 0.6127337 0.6127337 0.7258110 0.7258110 0.9427839 0.9427839 0.9835494 0.9835494 0.9844343 0.9844343 1.1890717 1.1890717 1.2837011 1.2837011 1.3456496 1.3456496 1.5128204 1.5128204 1.6284213 1.6284213 1.7031765 1.7031765 1.8074710 1.8074710 1.8364813 1.8364813 1.9174175 1.9174175 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00551 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446513 -3.2446513 -3.2397158 -3.2397158 -3.2142296 -3.2142296 -1.9875409 -1.9875409 -1.9837916 -1.9837916 -1.9835030 -1.9835030 -1.9814401 -1.9814401 -1.9777755 -1.9777755 -1.9777020 -1.9777020 -1.9772472 -1.9772472 -1.9766558 -1.9766558 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216575 -0.3216575 -0.2273402 -0.2273402 0.2809710 0.2809710 0.3741685 0.3741685 0.4819708 0.4819708 0.5329480 0.5329480 0.5369845 0.5369845 0.5477463 0.5477463 0.6127314 0.6127314 0.7258105 0.7258105 0.9427769 0.9427769 0.9834976 0.9834976 0.9843459 0.9843459 1.1890815 1.1890815 1.2838077 1.2838077 1.3456585 1.3456585 1.5128792 1.5128792 1.6284052 1.6284052 1.7030784 1.7030784 1.8074976 1.8074976 1.8361615 1.8361615 1.9177628 1.9177628 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00606 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446516 -3.2446516 -3.2397158 -3.2397158 -3.2142295 -3.2142295 -1.9875407 -1.9875407 -1.9837917 -1.9837917 -1.9835028 -1.9835028 -1.9814401 -1.9814401 -1.9777756 -1.9777756 -1.9777021 -1.9777021 -1.9772472 -1.9772472 -1.9766557 -1.9766557 -1.9745579 -1.9745579 -1.9732321 -1.9732321 -0.3216507 -0.3216507 -0.2273323 -0.2273323 0.2809772 0.2809772 0.3741701 0.3741701 0.4819745 0.4819745 0.5329484 0.5329484 0.5368844 0.5368844 0.5478465 0.5478465 0.6127288 0.6127288 0.7258100 0.7258100 0.9427691 0.9427691 0.9834404 0.9834404 0.9842483 0.9842483 1.1890924 1.1890924 1.2839255 1.2839255 1.3456682 1.3456682 1.5129441 1.5129441 1.6283875 1.6283875 1.7029702 1.7029702 1.8075270 1.8075270 1.8358112 1.8358112 1.9181412 1.9181412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00661 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446519 -3.2446519 -3.2397158 -3.2397158 -3.2142295 -3.2142295 -1.9875405 -1.9875405 -1.9837917 -1.9837917 -1.9835025 -1.9835025 -1.9814402 -1.9814402 -1.9777757 -1.9777757 -1.9777022 -1.9777022 -1.9772472 -1.9772472 -1.9766556 -1.9766556 -1.9745578 -1.9745578 -1.9732320 -1.9732320 -0.3216433 -0.3216433 -0.2273237 -0.2273237 0.2809840 0.2809840 0.3741718 0.3741718 0.4819787 0.4819787 0.5329488 0.5329488 0.5367768 0.5367768 0.5479542 0.5479542 0.6127261 0.6127261 0.7258095 0.7258095 0.9427606 0.9427606 0.9833778 0.9833778 0.9841415 0.9841415 1.1891043 1.1891043 1.2840544 1.2840544 1.3456789 1.3456789 1.5130151 1.5130151 1.6283681 1.6283681 1.7028519 1.7028519 1.8075589 1.8075589 1.8354314 1.8354314 1.9185519 1.9185519 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00716 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446522 -3.2446522 -3.2397157 -3.2397157 -3.2142295 -3.2142295 -1.9875402 -1.9875402 -1.9837918 -1.9837918 -1.9835022 -1.9835022 -1.9814403 -1.9814403 -1.9777758 -1.9777758 -1.9777022 -1.9777022 -1.9772471 -1.9772471 -1.9766555 -1.9766555 -1.9745578 -1.9745578 -1.9732320 -1.9732320 -0.3216352 -0.3216352 -0.2273143 -0.2273143 0.2809914 0.2809914 0.3741737 0.3741737 0.4819832 0.4819832 0.5329493 0.5329493 0.5366622 0.5366622 0.5480689 0.5480689 0.6127230 0.6127230 0.7258089 0.7258089 0.9427513 0.9427513 0.9833098 0.9833098 0.9840255 0.9840255 1.1891172 1.1891172 1.2841944 1.2841944 1.3456906 1.3456906 1.5130923 1.5130923 1.6283470 1.6283470 1.7027235 1.7027235 1.8075935 1.8075935 1.8350228 1.8350228 1.9189939 1.9189939 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00771 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252570 -5.7252570 -3.2446526 -3.2446526 -3.2397157 -3.2397157 -3.2142295 -3.2142295 -1.9875400 -1.9875400 -1.9837919 -1.9837919 -1.9835019 -1.9835019 -1.9814404 -1.9814404 -1.9777759 -1.9777759 -1.9777023 -1.9777023 -1.9772471 -1.9772471 -1.9766555 -1.9766555 -1.9745578 -1.9745578 -1.9732320 -1.9732320 -0.3216265 -0.3216265 -0.2273042 -0.2273042 0.2809994 0.2809994 0.3741757 0.3741757 0.4819880 0.4819880 0.5329499 0.5329499 0.5365410 0.5365410 0.5481902 0.5481902 0.6127197 0.6127197 0.7258082 0.7258082 0.9427412 0.9427412 0.9832365 0.9832365 0.9839003 0.9839003 1.1891311 1.1891311 1.2843454 1.2843454 1.3457031 1.3457031 1.5131756 1.5131756 1.6283242 1.6283242 1.7025851 1.7025851 1.8076306 1.8076306 1.8345865 1.8345865 1.9194663 1.9194663 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00826 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252570 -5.7252570 -3.2446529 -3.2446529 -3.2397157 -3.2397157 -3.2142294 -3.2142294 -1.9875397 -1.9875397 -1.9837920 -1.9837920 -1.9835016 -1.9835016 -1.9814405 -1.9814405 -1.9777760 -1.9777760 -1.9777024 -1.9777024 -1.9772471 -1.9772471 -1.9766554 -1.9766554 -1.9745578 -1.9745578 -1.9732320 -1.9732320 -0.3216172 -0.3216172 -0.2272933 -0.2272933 0.2810080 0.2810080 0.3741779 0.3741779 0.4819932 0.4819932 0.5329504 0.5329504 0.5364137 0.5364137 0.5483177 0.5483177 0.6127162 0.6127162 0.7258075 0.7258075 0.9427303 0.9427303 0.9831578 0.9831578 0.9837661 0.9837661 1.1891461 1.1891461 1.2845074 1.2845074 1.3457167 1.3457167 1.5132650 1.5132650 1.6282997 1.6282997 1.7024368 1.7024368 1.8076703 1.8076703 1.8341233 1.8341233 1.9199681 1.9199681 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00881 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252570 -5.7252570 -3.2446533 -3.2446533 -3.2397156 -3.2397156 -3.2142294 -3.2142294 -1.9875395 -1.9875395 -1.9837921 -1.9837921 -1.9835012 -1.9835012 -1.9814405 -1.9814405 -1.9777761 -1.9777761 -1.9777025 -1.9777025 -1.9772470 -1.9772470 -1.9766553 -1.9766553 -1.9745578 -1.9745578 -1.9732320 -1.9732320 -0.3216071 -0.3216071 -0.2272817 -0.2272817 0.2810172 0.2810172 0.3741802 0.3741802 0.4819988 0.4819988 0.5329510 0.5329510 0.5362805 0.5362805 0.5484510 0.5484510 0.6127124 0.6127124 0.7258068 0.7258068 0.9427187 0.9427187 0.9830738 0.9830738 0.9836228 0.9836228 1.1891620 1.1891620 1.2846805 1.2846805 1.3457311 1.3457311 1.5133605 1.5133605 1.6282734 1.6282734 1.7022786 1.7022786 1.8077124 1.8077124 1.8336343 1.8336343 1.9204984 1.9204984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00936 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252569 -5.7252569 -3.2446537 -3.2446537 -3.2397156 -3.2397156 -3.2142294 -3.2142294 -1.9875392 -1.9875392 -1.9837922 -1.9837922 -1.9835008 -1.9835008 -1.9814406 -1.9814406 -1.9777762 -1.9777762 -1.9777026 -1.9777026 -1.9772470 -1.9772470 -1.9766552 -1.9766552 -1.9745578 -1.9745578 -1.9732319 -1.9732319 -0.3215965 -0.3215965 -0.2272694 -0.2272694 0.2810269 0.2810269 0.3741827 0.3741827 0.4820047 0.4820047 0.5329517 0.5329517 0.5361419 0.5361419 0.5485897 0.5485897 0.6127084 0.6127084 0.7258060 0.7258060 0.9427062 0.9427062 0.9829846 0.9829846 0.9834704 0.9834704 1.1891789 1.1891789 1.2848645 1.2848645 1.3457465 1.3457465 1.5134621 1.5134621 1.6282454 1.6282454 1.7021106 1.7021106 1.8077569 1.8077569 1.8331204 1.8331204 1.9210562 1.9210562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00991 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252569 -5.7252569 -3.2446542 -3.2446542 -3.2397155 -3.2397155 -3.2142293 -3.2142293 -1.9875388 -1.9875388 -1.9837923 -1.9837923 -1.9835004 -1.9835004 -1.9814407 -1.9814407 -1.9777764 -1.9777764 -1.9777027 -1.9777027 -1.9772469 -1.9772469 -1.9766550 -1.9766550 -1.9745578 -1.9745578 -1.9732319 -1.9732319 -0.3215852 -0.3215852 -0.2272562 -0.2272562 0.2810373 0.2810373 0.3741853 0.3741853 0.4820110 0.4820110 0.5329524 0.5329524 0.5359982 0.5359982 0.5487335 0.5487335 0.6127042 0.6127042 0.7258051 0.7258051 0.9426929 0.9426929 0.9828900 0.9828900 0.9833090 0.9833090 1.1891969 1.1891969 1.2850593 1.2850593 1.3457628 1.3457628 1.5135698 1.5135698 1.6282157 1.6282157 1.7019329 1.7019329 1.8078037 1.8078037 1.8325827 1.8325827 1.9216404 1.9216404 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01046 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252569 -5.7252569 -3.2446547 -3.2446547 -3.2397155 -3.2397155 -3.2142293 -3.2142293 -1.9875385 -1.9875385 -1.9837924 -1.9837924 -1.9835000 -1.9835000 -1.9814409 -1.9814409 -1.9777765 -1.9777765 -1.9777028 -1.9777028 -1.9772469 -1.9772469 -1.9766549 -1.9766549 -1.9745577 -1.9745577 -1.9732319 -1.9732319 -0.3215732 -0.3215732 -0.2272424 -0.2272424 0.2810483 0.2810483 0.3741880 0.3741880 0.4820176 0.4820176 0.5329531 0.5329531 0.5358499 0.5358499 0.5488820 0.5488820 0.6126997 0.6126997 0.7258043 0.7258043 0.9426787 0.9426787 0.9827903 0.9827903 0.9831387 0.9831387 1.1892158 1.1892158 1.2852651 1.2852651 1.3457801 1.3457801 1.5136835 1.5136835 1.6281843 1.6281843 1.7017455 1.7017455 1.8078529 1.8078529 1.8320220 1.8320220 1.9222501 1.9222501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01101 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252568 -5.7252568 -3.2446552 -3.2446552 -3.2397154 -3.2397154 -3.2142292 -3.2142292 -1.9875382 -1.9875382 -1.9837925 -1.9837925 -1.9834995 -1.9834995 -1.9814410 -1.9814410 -1.9777766 -1.9777766 -1.9777029 -1.9777029 -1.9772469 -1.9772469 -1.9766548 -1.9766548 -1.9745577 -1.9745577 -1.9732319 -1.9732319 -0.3215606 -0.3215606 -0.2272278 -0.2272278 0.2810598 0.2810598 0.3741909 0.3741909 0.4820246 0.4820246 0.5329539 0.5329539 0.5356971 0.5356971 0.5490348 0.5490348 0.6126950 0.6126950 0.7258033 0.7258033 0.9426637 0.9426637 0.9826853 0.9826853 0.9829594 0.9829594 1.1892356 1.1892356 1.2854817 1.2854817 1.3457984 1.3457984 1.5138033 1.5138033 1.6281512 1.6281512 1.7015485 1.7015485 1.8079043 1.8079043 1.8314394 1.8314394 1.9228843 1.9228843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01156 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252568 -5.7252568 -3.2446557 -3.2446557 -3.2397154 -3.2397154 -3.2142292 -3.2142292 -1.9875378 -1.9875378 -1.9837927 -1.9837927 -1.9834991 -1.9834991 -1.9814411 -1.9814411 -1.9777768 -1.9777768 -1.9777030 -1.9777030 -1.9772468 -1.9772468 -1.9766547 -1.9766547 -1.9745577 -1.9745577 -1.9732318 -1.9732318 -0.3215474 -0.3215474 -0.2272124 -0.2272124 0.2810719 0.2810719 0.3741940 0.3741940 0.4820319 0.4820319 0.5329547 0.5329547 0.5355403 0.5355403 0.5491918 0.5491918 0.6126900 0.6126900 0.7258023 0.7258023 0.9426478 0.9426478 0.9825751 0.9825751 0.9827713 0.9827713 1.1892565 1.1892565 1.2857091 1.2857091 1.3458176 1.3458176 1.5139291 1.5139291 1.6281163 1.6281163 1.7013421 1.7013421 1.8079579 1.8079579 1.8308358 1.8308358 1.9235419 1.9235419 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01211 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252567 -5.7252567 -3.2446562 -3.2446562 -3.2397153 -3.2397153 -3.2142291 -3.2142291 -1.9875374 -1.9875374 -1.9837928 -1.9837928 -1.9834986 -1.9834986 -1.9814412 -1.9814412 -1.9777769 -1.9777769 -1.9777031 -1.9777031 -1.9772467 -1.9772467 -1.9766545 -1.9766545 -1.9745577 -1.9745577 -1.9732318 -1.9732318 -0.3215335 -0.3215335 -0.2271963 -0.2271963 0.2810847 0.2810847 0.3741972 0.3741972 0.4820396 0.4820396 0.5329555 0.5329555 0.5353796 0.5353796 0.5493526 0.5493526 0.6126848 0.6126848 0.7258013 0.7258013 0.9426311 0.9426311 0.9824598 0.9824598 0.9825743 0.9825743 1.1892783 1.1892783 1.2859471 1.2859471 1.3458377 1.3458377 1.5140609 1.5140609 1.6280796 1.6280796 1.7011263 1.7011263 1.8080136 1.8080136 1.8302121 1.8302121 1.9242222 1.9242222 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01267 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252567 -5.7252567 -3.2446568 -3.2446568 -3.2397152 -3.2397152 -3.2142291 -3.2142291 -1.9875370 -1.9875370 -1.9837929 -1.9837929 -1.9834980 -1.9834980 -1.9814414 -1.9814414 -1.9777771 -1.9777771 -1.9777032 -1.9777032 -1.9772467 -1.9772467 -1.9766544 -1.9766544 -1.9745577 -1.9745577 -1.9732318 -1.9732318 -0.3215190 -0.3215190 -0.2271794 -0.2271794 0.2810980 0.2810980 0.3742005 0.3742005 0.4820477 0.4820477 0.5329564 0.5329564 0.5352154 0.5352154 0.5495169 0.5495169 0.6126793 0.6126793 0.7258002 0.7258002 0.9426134 0.9426134 0.9823394 0.9823394 0.9823685 0.9823685 1.1893011 1.1893011 1.2861959 1.2861959 1.3458588 1.3458588 1.5141987 1.5141987 1.6280412 1.6280412 1.7009011 1.7009011 1.8080713 1.8080713 1.8295693 1.8295693 1.9249240 1.9249240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01322 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252567 -5.7252567 -3.2446574 -3.2446574 -3.2397152 -3.2397152 -3.2142290 -3.2142290 -1.9875366 -1.9875366 -1.9837931 -1.9837931 -1.9834975 -1.9834975 -1.9814415 -1.9814415 -1.9777773 -1.9777773 -1.9777033 -1.9777033 -1.9772466 -1.9772466 -1.9766542 -1.9766542 -1.9745576 -1.9745576 -1.9732317 -1.9732317 -0.3215038 -0.3215038 -0.2271618 -0.2271618 0.2811119 0.2811119 0.3742040 0.3742040 0.4820561 0.4820561 0.5329573 0.5329573 0.5350480 0.5350480 0.5496845 0.5496845 0.6126737 0.6126737 0.7257991 0.7257991 0.9425949 0.9425949 0.9821540 0.9821540 0.9822139 0.9822139 1.1893248 1.1893248 1.2864553 1.2864553 1.3458809 1.3458809 1.5143425 1.5143425 1.6280010 1.6280010 1.7006668 1.7006668 1.8081310 1.8081310 1.8289083 1.8289083 1.9256465 1.9256465 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01377 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252566 -5.7252566 -3.2446580 -3.2446580 -3.2397151 -3.2397151 -3.2142290 -3.2142290 -1.9875361 -1.9875361 -1.9837932 -1.9837932 -1.9834969 -1.9834969 -1.9814416 -1.9814416 -1.9777775 -1.9777775 -1.9777035 -1.9777035 -1.9772466 -1.9772466 -1.9766541 -1.9766541 -1.9745576 -1.9745576 -1.9732317 -1.9732317 -0.3214880 -0.3214880 -0.2271434 -0.2271434 0.2811264 0.2811264 0.3742076 0.3742076 0.4820649 0.4820649 0.5329582 0.5329582 0.5348774 0.5348774 0.5498552 0.5498552 0.6126677 0.6126677 0.7257979 0.7257979 0.9425754 0.9425754 0.9819308 0.9819308 0.9820833 0.9820833 1.1893494 1.1893494 1.2867253 1.2867253 1.3459039 1.3459039 1.5144922 1.5144922 1.6279591 1.6279591 1.7004233 1.7004233 1.8081926 1.8081926 1.8282300 1.8282300 1.9263888 1.9263888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01432 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252566 -5.7252566 -3.2446587 -3.2446587 -3.2397150 -3.2397150 -3.2142289 -3.2142289 -1.9875357 -1.9875357 -1.9837934 -1.9837934 -1.9834963 -1.9834963 -1.9814418 -1.9814418 -1.9777777 -1.9777777 -1.9777036 -1.9777036 -1.9772465 -1.9772465 -1.9766539 -1.9766539 -1.9745576 -1.9745576 -1.9732317 -1.9732317 -0.3214715 -0.3214715 -0.2271243 -0.2271243 0.2811415 0.2811415 0.3742114 0.3742114 0.4820740 0.4820740 0.5329592 0.5329592 0.5347040 0.5347040 0.5500287 0.5500287 0.6126616 0.6126616 0.7257966 0.7257966 0.9425550 0.9425550 0.9816989 0.9816989 0.9819477 0.9819477 1.1893750 1.1893750 1.2870057 1.2870057 1.3459279 1.3459279 1.5146479 1.5146479 1.6279154 1.6279154 1.7001708 1.7001708 1.8082560 1.8082560 1.8275351 1.8275351 1.9271500 1.9271500 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01487 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252565 -5.7252565 -3.2446593 -3.2446593 -3.2397149 -3.2397149 -3.2142288 -3.2142288 -1.9875352 -1.9875352 -1.9837936 -1.9837936 -1.9834957 -1.9834957 -1.9814419 -1.9814419 -1.9777779 -1.9777779 -1.9777038 -1.9777038 -1.9772464 -1.9772464 -1.9766537 -1.9766537 -1.9745576 -1.9745576 -1.9732316 -1.9732316 -0.3214544 -0.3214544 -0.2271045 -0.2271045 0.2811571 0.2811571 0.3742153 0.3742153 0.4820835 0.4820835 0.5329603 0.5329603 0.5345280 0.5345280 0.5502048 0.5502048 0.6126552 0.6126552 0.7257953 0.7257953 0.9425336 0.9425336 0.9814585 0.9814585 0.9818072 0.9818072 1.1894015 1.1894015 1.2872967 1.2872967 1.3459528 1.3459528 1.5148095 1.5148095 1.6278699 1.6278699 1.6999094 1.6999094 1.8083213 1.8083213 1.8268245 1.8268245 1.9279293 1.9279293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01542 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252564 -5.7252564 -3.2446600 -3.2446600 -3.2397149 -3.2397149 -3.2142288 -3.2142288 -1.9875347 -1.9875347 -1.9837938 -1.9837938 -1.9834950 -1.9834950 -1.9814421 -1.9814421 -1.9777781 -1.9777781 -1.9777039 -1.9777039 -1.9772464 -1.9772464 -1.9766536 -1.9766536 -1.9745575 -1.9745575 -1.9732316 -1.9732316 -0.3214366 -0.3214366 -0.2270838 -0.2270838 0.2811734 0.2811734 0.3742194 0.3742194 0.4820933 0.4820933 0.5329613 0.5329613 0.5343495 0.5343495 0.5503834 0.5503834 0.6126485 0.6126485 0.7257940 0.7257940 0.9425112 0.9425112 0.9812095 0.9812095 0.9816617 0.9816617 1.1894289 1.1894289 1.2875980 1.2875980 1.3459787 1.3459787 1.5149769 1.5149769 1.6278226 1.6278226 1.6996392 1.6996392 1.8083881 1.8083881 1.8260990 1.8260990 1.9287257 1.9287257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01597 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252564 -5.7252564 -3.2446607 -3.2446607 -3.2397148 -3.2397148 -3.2142287 -3.2142287 -1.9875342 -1.9875342 -1.9837939 -1.9837939 -1.9834944 -1.9834944 -1.9814423 -1.9814423 -1.9777783 -1.9777783 -1.9777041 -1.9777041 -1.9772463 -1.9772463 -1.9766534 -1.9766534 -1.9745575 -1.9745575 -1.9732316 -1.9732316 -0.3214182 -0.3214182 -0.2270625 -0.2270625 0.2811903 0.2811903 0.3742236 0.3742236 0.4821035 0.4821035 0.5329624 0.5329624 0.5341687 0.5341687 0.5505643 0.5505643 0.6126417 0.6126417 0.7257926 0.7257926 0.9424878 0.9424878 0.9809521 0.9809521 0.9815113 0.9815113 1.1894573 1.1894573 1.2879096 1.2879096 1.3460056 1.3460056 1.5151502 1.5151502 1.6277735 1.6277735 1.6993602 1.6993602 1.8084566 1.8084566 1.8253594 1.8253594 1.9295386 1.9295386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01652 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252563 -5.7252563 -3.2446615 -3.2446615 -3.2397147 -3.2397147 -3.2142286 -3.2142286 -1.9875336 -1.9875336 -1.9837941 -1.9837941 -1.9834937 -1.9834937 -1.9814424 -1.9814424 -1.9777785 -1.9777785 -1.9777042 -1.9777042 -1.9772462 -1.9772462 -1.9766532 -1.9766532 -1.9745575 -1.9745575 -1.9732315 -1.9732315 -0.3213992 -0.3213992 -0.2270404 -0.2270404 0.2812077 0.2812077 0.3742279 0.3742279 0.4821141 0.4821141 0.5329636 0.5329636 0.5339857 0.5339857 0.5507473 0.5507473 0.6126345 0.6126345 0.7257912 0.7257912 0.9424633 0.9424633 0.9806863 0.9806863 0.9813561 0.9813561 1.1894865 1.1894865 1.2882316 1.2882316 1.3460335 1.3460335 1.5153294 1.5153294 1.6277226 1.6277226 1.6990727 1.6990727 1.8085267 1.8085267 1.8246064 1.8246064 1.9303671 1.9303671 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01707 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252563 -5.7252563 -3.2446623 -3.2446623 -3.2397146 -3.2397146 -3.2142286 -3.2142286 -1.9875331 -1.9875331 -1.9837943 -1.9837943 -1.9834930 -1.9834930 -1.9814426 -1.9814426 -1.9777787 -1.9777787 -1.9777044 -1.9777044 -1.9772461 -1.9772461 -1.9766530 -1.9766530 -1.9745575 -1.9745575 -1.9732315 -1.9732315 -0.3213795 -0.3213795 -0.2270175 -0.2270175 0.2812258 0.2812258 0.3742324 0.3742324 0.4821250 0.4821250 0.5329647 0.5329647 0.5338008 0.5338008 0.5509323 0.5509323 0.6126272 0.6126272 0.7257897 0.7257897 0.9424379 0.9424379 0.9804121 0.9804121 0.9811960 0.9811960 1.1895166 1.1895166 1.2885637 1.2885637 1.3460624 1.3460624 1.5155143 1.5155143 1.6276699 1.6276699 1.6987767 1.6987767 1.8085981 1.8085981 1.8238406 1.8238406 1.9312106 1.9312106 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01762 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252562 -5.7252562 -3.2446636 -3.2446636 -3.2397145 -3.2397145 -3.2142285 -3.2142285 -1.9875499 -1.9875499 -1.9837977 -1.9837977 -1.9835007 -1.9835007 -1.9814419 -1.9814419 -1.9777823 -1.9777823 -1.9777025 -1.9777025 -1.9772455 -1.9772455 -1.9766607 -1.9766607 -1.9745558 -1.9745558 -1.9732329 -1.9732329 -0.3213591 -0.3213591 -0.2269939 -0.2269939 0.2812440 0.2812440 0.3742370 0.3742370 0.4821338 0.4821338 0.5329666 0.5329666 0.5336146 0.5336146 0.5511203 0.5511203 0.6126153 0.6126153 0.7257879 0.7257879 0.9424104 0.9424104 0.9801302 0.9801302 0.9810286 0.9810286 1.1895480 1.1895480 1.2889053 1.2889053 1.3460918 1.3460918 1.5157030 1.5157030 1.6276144 1.6276144 1.6984681 1.6984681 1.8086727 1.8086727 1.8230606 1.8230606 1.9320723 1.9320723 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01817 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252562 -5.7252562 -3.2446645 -3.2446645 -3.2397144 -3.2397144 -3.2142285 -3.2142285 -1.9875494 -1.9875494 -1.9837979 -1.9837979 -1.9835000 -1.9835000 -1.9814423 -1.9814423 -1.9777826 -1.9777826 -1.9777026 -1.9777026 -1.9772454 -1.9772454 -1.9766606 -1.9766606 -1.9745558 -1.9745558 -1.9732329 -1.9732329 -0.3213381 -0.3213381 -0.2269695 -0.2269695 0.2812633 0.2812633 0.3742418 0.3742418 0.4821454 0.4821454 0.5329679 0.5329679 0.5334261 0.5334261 0.5513088 0.5513088 0.6126074 0.6126074 0.7257863 0.7257863 0.9423827 0.9423827 0.9798395 0.9798395 0.9808591 0.9808591 1.1895799 1.1895799 1.2892577 1.2892577 1.3461227 1.3461227 1.5158995 1.5158995 1.6275580 1.6275580 1.6981555 1.6981555 1.8087468 1.8087468 1.8222715 1.8222715 1.9329433 1.9329433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01872 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252561 -5.7252561 -3.2446653 -3.2446653 -3.2397143 -3.2397143 -3.2142284 -3.2142284 -1.9875489 -1.9875489 -1.9837982 -1.9837982 -1.9834993 -1.9834993 -1.9814426 -1.9814426 -1.9777829 -1.9777829 -1.9777028 -1.9777028 -1.9772453 -1.9772453 -1.9766604 -1.9766604 -1.9745558 -1.9745558 -1.9732328 -1.9732328 -0.3213165 -0.3213165 -0.2269444 -0.2269444 0.2812831 0.2812831 0.3742467 0.3742467 0.4821574 0.4821574 0.5329692 0.5329692 0.5332359 0.5332359 0.5514990 0.5514990 0.6125994 0.6125994 0.7257846 0.7257846 0.9423539 0.9423539 0.9795406 0.9795406 0.9806849 0.9806849 1.1896125 1.1896125 1.2896200 1.2896200 1.3461545 1.3461545 1.5161018 1.5161018 1.6274998 1.6274998 1.6978347 1.6978347 1.8088221 1.8088221 1.8214715 1.8214715 1.9338272 1.9338272 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01927 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252560 -5.7252560 -3.2446662 -3.2446662 -3.2397142 -3.2397142 -3.2142283 -3.2142283 -1.9875484 -1.9875484 -1.9837984 -1.9837984 -1.9834986 -1.9834986 -1.9814429 -1.9814429 -1.9777832 -1.9777832 -1.9777031 -1.9777031 -1.9772453 -1.9772453 -1.9766602 -1.9766602 -1.9745558 -1.9745558 -1.9732328 -1.9732328 -0.3212942 -0.3212942 -0.2269186 -0.2269186 0.2813035 0.2813035 0.3742517 0.3742517 0.4821697 0.4821697 0.5329705 0.5329705 0.5330443 0.5330443 0.5516906 0.5516906 0.6125911 0.6125911 0.7257829 0.7257829 0.9423239 0.9423239 0.9792336 0.9792336 0.9805062 0.9805062 1.1896461 1.1896461 1.2899923 1.2899923 1.3461874 1.3461874 1.5163097 1.5163097 1.6274397 1.6274397 1.6975058 1.6975058 1.8088986 1.8088986 1.8206614 1.8206614 1.9347232 1.9347232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01982 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252560 -5.7252560 -3.2446680 -3.2446680 -3.2397143 -3.2397143 -3.2142293 -3.2142293 -1.9875483 -1.9875483 -1.9838115 -1.9838115 -1.9834982 -1.9834982 -1.9814493 -1.9814493 -1.9778001 -1.9778001 -1.9777409 -1.9777409 -1.9772615 -1.9772615 -1.9766605 -1.9766605 -1.9745612 -1.9745612 -1.9732379 -1.9732379 -0.3212714 -0.3212714 -0.2268923 -0.2268923 0.2813233 0.2813233 0.3742569 0.3742569 0.4821811 0.4821811 0.5328471 0.5328471 0.5329713 0.5329713 0.5518820 0.5518820 0.6125698 0.6125698 0.7257743 0.7257743 0.9422923 0.9422923 0.9789163 0.9789163 0.9803228 0.9803228 1.1896803 1.1896803 1.2903738 1.2903738 1.3462208 1.3462208 1.5165221 1.5165221 1.6273757 1.6273757 1.6971676 1.6971676 1.8089749 1.8089749 1.8198399 1.8198399 1.9356299 1.9356299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02037 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252559 -5.7252559 -3.2446690 -3.2446690 -3.2397142 -3.2397142 -3.2142292 -3.2142292 -1.9875477 -1.9875477 -1.9838118 -1.9838118 -1.9834974 -1.9834974 -1.9814497 -1.9814497 -1.9778004 -1.9778004 -1.9777412 -1.9777412 -1.9772615 -1.9772615 -1.9766603 -1.9766603 -1.9745612 -1.9745612 -1.9732378 -1.9732378 -0.3212478 -0.3212478 -0.2268650 -0.2268650 0.2813448 0.2813448 0.3742622 0.3742622 0.4821941 0.4821941 0.5326528 0.5326528 0.5329727 0.5329727 0.5520763 0.5520763 0.6125610 0.6125610 0.7257724 0.7257724 0.9422599 0.9422599 0.9785934 0.9785934 0.9801350 0.9801350 1.1897155 1.1897155 1.2907657 1.2907657 1.3462557 1.3462557 1.5167414 1.5167414 1.6273118 1.6273118 1.6968231 1.6968231 1.8090533 1.8090533 1.8190111 1.8190111 1.9365482 1.9365482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02093 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252559 -5.7252559 -3.2446699 -3.2446699 -3.2397141 -3.2397141 -3.2142291 -3.2142291 -1.9875472 -1.9875472 -1.9838121 -1.9838121 -1.9834966 -1.9834966 -1.9814500 -1.9814500 -1.9778008 -1.9778008 -1.9777414 -1.9777414 -1.9772615 -1.9772615 -1.9766601 -1.9766601 -1.9745612 -1.9745612 -1.9732378 -1.9732378 -0.3212236 -0.3212236 -0.2268369 -0.2268369 0.2813670 0.2813670 0.3742676 0.3742676 0.4822075 0.4822075 0.5324572 0.5324572 0.5329741 0.5329741 0.5522717 0.5522717 0.6125520 0.6125520 0.7257705 0.7257705 0.9422263 0.9422263 0.9782625 0.9782625 0.9799427 0.9799427 1.1897514 1.1897514 1.2911673 1.2911673 1.3462916 1.3462916 1.5169662 1.5169662 1.6272461 1.6272461 1.6964710 1.6964710 1.8091327 1.8091327 1.8181737 1.8181737 1.9374768 1.9374768 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02148 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252558 -5.7252558 -3.2446709 -3.2446709 -3.2397140 -3.2397140 -3.2142290 -3.2142290 -1.9875466 -1.9875466 -1.9838124 -1.9838124 -1.9834957 -1.9834957 -1.9814504 -1.9814504 -1.9778011 -1.9778011 -1.9777417 -1.9777417 -1.9772614 -1.9772614 -1.9766599 -1.9766599 -1.9745612 -1.9745612 -1.9732378 -1.9732378 -0.3211988 -0.3211988 -0.2268080 -0.2268080 0.2813897 0.2813897 0.3742732 0.3742732 0.4822212 0.4822212 0.5322605 0.5322605 0.5329756 0.5329756 0.5524683 0.5524683 0.6125427 0.6125427 0.7257685 0.7257685 0.9421913 0.9421913 0.9779238 0.9779238 0.9797461 0.9797461 1.1897882 1.1897882 1.2915785 1.2915785 1.3463285 1.3463285 1.5171966 1.5171966 1.6271785 1.6271785 1.6961114 1.6961114 1.8092128 1.8092128 1.8173283 1.8173283 1.9384149 1.9384149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02203 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252557 -5.7252557 -3.2446719 -3.2446719 -3.2397139 -3.2397139 -3.2142289 -3.2142289 -1.9875460 -1.9875460 -1.9838127 -1.9838127 -1.9834949 -1.9834949 -1.9814507 -1.9814507 -1.9778015 -1.9778015 -1.9777419 -1.9777419 -1.9772614 -1.9772614 -1.9766597 -1.9766597 -1.9745612 -1.9745612 -1.9732377 -1.9732377 -0.3211733 -0.3211733 -0.2267784 -0.2267784 0.2814131 0.2814131 0.3742789 0.3742789 0.4822352 0.4822352 0.5320628 0.5320628 0.5329771 0.5329771 0.5526659 0.5526659 0.6125333 0.6125333 0.7257665 0.7257665 0.9421550 0.9421550 0.9775774 0.9775774 0.9795452 0.9795452 1.1898258 1.1898258 1.2919992 1.2919992 1.3463664 1.3463664 1.5174325 1.5174325 1.6271089 1.6271089 1.6957444 1.6957444 1.8092936 1.8092936 1.8164753 1.8164753 1.9393622 1.9393622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02258 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252556 -5.7252556 -3.2446729 -3.2446729 -3.2397138 -3.2397138 -3.2142288 -3.2142288 -1.9875454 -1.9875454 -1.9838131 -1.9838131 -1.9834940 -1.9834940 -1.9814511 -1.9814511 -1.9778018 -1.9778018 -1.9777422 -1.9777422 -1.9772614 -1.9772614 -1.9766595 -1.9766595 -1.9745612 -1.9745612 -1.9732377 -1.9732377 -0.3211471 -0.3211471 -0.2267481 -0.2267481 0.2814370 0.2814370 0.3742848 0.3742848 0.4822496 0.4822496 0.5318640 0.5318640 0.5329786 0.5329786 0.5528645 0.5528645 0.6125236 0.6125236 0.7257644 0.7257644 0.9421173 0.9421173 0.9772233 0.9772233 0.9793400 0.9793400 1.1898641 1.1898641 1.2924294 1.2924294 1.3464055 1.3464055 1.5176740 1.5176740 1.6270374 1.6270374 1.6953701 1.6953701 1.8093751 1.8093751 1.8156151 1.8156151 1.9403179 1.9403179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02313 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252555 -5.7252555 -3.2446740 -3.2446740 -3.2397137 -3.2397137 -3.2142287 -3.2142287 -1.9875447 -1.9875447 -1.9838134 -1.9838134 -1.9834931 -1.9834931 -1.9814514 -1.9814514 -1.9778022 -1.9778022 -1.9777425 -1.9777425 -1.9772614 -1.9772614 -1.9766592 -1.9766592 -1.9745613 -1.9745613 -1.9732377 -1.9732377 -0.3211203 -0.3211203 -0.2267170 -0.2267170 0.2814615 0.2814615 0.3742908 0.3742908 0.4822644 0.4822644 0.5316643 0.5316643 0.5329801 0.5329801 0.5530639 0.5530639 0.6125137 0.6125137 0.7257623 0.7257623 0.9420783 0.9420783 0.9768616 0.9768616 0.9791307 0.9791307 1.1899032 1.1899032 1.2928690 1.2928690 1.3464455 1.3464455 1.5179208 1.5179208 1.6269640 1.6269640 1.6949887 1.6949887 1.8094571 1.8094571 1.8147483 1.8147483 1.9412816 1.9412816 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02368 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252555 -5.7252555 -3.2446751 -3.2446751 -3.2397136 -3.2397136 -3.2142287 -3.2142287 -1.9875441 -1.9875441 -1.9838137 -1.9838137 -1.9834921 -1.9834921 -1.9814518 -1.9814518 -1.9778025 -1.9778025 -1.9777427 -1.9777427 -1.9772613 -1.9772613 -1.9766590 -1.9766590 -1.9745613 -1.9745613 -1.9732376 -1.9732376 -0.3210929 -0.3210929 -0.2266851 -0.2266851 0.2814866 0.2814866 0.3742969 0.3742969 0.4822795 0.4822795 0.5314637 0.5314637 0.5329817 0.5329817 0.5532642 0.5532642 0.6125035 0.6125035 0.7257601 0.7257601 0.9420378 0.9420378 0.9764924 0.9764924 0.9789172 0.9789172 1.1899431 1.1899431 1.2933178 1.2933178 1.3464866 1.3464866 1.5181732 1.5181732 1.6268887 1.6268887 1.6946004 1.6946004 1.8095395 1.8095395 1.8138751 1.8138751 1.9422526 1.9422526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02423 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252554 -5.7252554 -3.2446762 -3.2446762 -3.2397135 -3.2397135 -3.2142286 -3.2142286 -1.9875434 -1.9875434 -1.9838141 -1.9838141 -1.9834912 -1.9834912 -1.9814522 -1.9814522 -1.9778029 -1.9778029 -1.9777430 -1.9777430 -1.9772613 -1.9772613 -1.9766587 -1.9766587 -1.9745613 -1.9745613 -1.9732376 -1.9732376 -0.3210648 -0.3210648 -0.2266525 -0.2266525 0.2815123 0.2815123 0.3743031 0.3743031 0.4822949 0.4822949 0.5312624 0.5312624 0.5329833 0.5329833 0.5534653 0.5534653 0.6124931 0.6124931 0.7257579 0.7257579 0.9419958 0.9419958 0.9761157 0.9761157 0.9786997 0.9786997 1.1899837 1.1899837 1.2937759 1.2937759 1.3465288 1.3465288 1.5184308 1.5184308 1.6268114 1.6268114 1.6942051 1.6942051 1.8096224 1.8096224 1.8129960 1.8129960 1.9432305 1.9432305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02478 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252553 -5.7252553 -3.2446773 -3.2446773 -3.2397134 -3.2397134 -3.2142285 -3.2142285 -1.9875427 -1.9875427 -1.9838144 -1.9838144 -1.9834902 -1.9834902 -1.9814525 -1.9814525 -1.9778033 -1.9778033 -1.9777433 -1.9777433 -1.9772612 -1.9772612 -1.9766585 -1.9766585 -1.9745613 -1.9745613 -1.9732375 -1.9732375 -0.3210361 -0.3210361 -0.2266192 -0.2266192 0.2815386 0.2815386 0.3743095 0.3743095 0.4823107 0.4823107 0.5310602 0.5310602 0.5329850 0.5329850 0.5536671 0.5536671 0.6124826 0.6124826 0.7257555 0.7257555 0.9419523 0.9419523 0.9757316 0.9757316 0.9784782 0.9784782 1.1900250 1.1900250 1.2942431 1.2942431 1.3465721 1.3465721 1.5186939 1.5186939 1.6267321 1.6267321 1.6938032 1.6938032 1.8097055 1.8097055 1.8121113 1.8121113 1.9442145 1.9442145 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02533 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252552 -5.7252552 -3.2446785 -3.2446785 -3.2397132 -3.2397132 -3.2142284 -3.2142284 -1.9875420 -1.9875420 -1.9838148 -1.9838148 -1.9834892 -1.9834892 -1.9814529 -1.9814529 -1.9778037 -1.9778037 -1.9777436 -1.9777436 -1.9772612 -1.9772612 -1.9766582 -1.9766582 -1.9745613 -1.9745613 -1.9732375 -1.9732375 -0.3210067 -0.3210067 -0.2265851 -0.2265851 0.2815654 0.2815654 0.3743160 0.3743160 0.4823268 0.4823268 0.5308574 0.5308574 0.5329867 0.5329867 0.5538696 0.5538696 0.6124717 0.6124717 0.7257532 0.7257532 0.9419072 0.9419072 0.9753403 0.9753403 0.9782528 0.9782528 1.1900670 1.1900670 1.2947193 1.2947193 1.3466165 1.3466165 1.5189622 1.5189622 1.6266508 1.6266508 1.6933946 1.6933946 1.8097888 1.8097888 1.8112215 1.8112215 1.9452043 1.9452043 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02588 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252551 -5.7252551 -3.2446796 -3.2446796 -3.2397131 -3.2397131 -3.2142282 -3.2142282 -1.9875413 -1.9875413 -1.9838151 -1.9838151 -1.9834882 -1.9834882 -1.9814533 -1.9814533 -1.9778041 -1.9778041 -1.9777439 -1.9777439 -1.9772612 -1.9772612 -1.9766580 -1.9766580 -1.9745612 -1.9745612 -1.9732375 -1.9732375 -0.3209767 -0.3209767 -0.2265503 -0.2265503 0.2815929 0.2815929 0.3743226 0.3743226 0.4823433 0.4823433 0.5306539 0.5306539 0.5329884 0.5329884 0.5540727 0.5540727 0.6124607 0.6124607 0.7257507 0.7257507 0.9418605 0.9418605 0.9749417 0.9749417 0.9780237 0.9780237 1.1901097 1.1901097 1.2952044 1.2952044 1.3466619 1.3466619 1.5192358 1.5192358 1.6265676 1.6265676 1.6929796 1.6929796 1.8098723 1.8098723 1.8103268 1.8103268 1.9461991 1.9461991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02643 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252550 -5.7252550 -3.2446808 -3.2446808 -3.2397130 -3.2397130 -3.2142281 -3.2142281 -1.9875405 -1.9875405 -1.9838155 -1.9838155 -1.9834871 -1.9834871 -1.9814537 -1.9814537 -1.9778045 -1.9778045 -1.9777442 -1.9777442 -1.9772611 -1.9772611 -1.9766577 -1.9766577 -1.9745612 -1.9745612 -1.9732374 -1.9732374 -0.3209460 -0.3209460 -0.2265147 -0.2265147 0.2816209 0.2816209 0.3743294 0.3743294 0.4823601 0.4823601 0.5304497 0.5304497 0.5329901 0.5329901 0.5542763 0.5542763 0.6124494 0.6124494 0.7257483 0.7257483 0.9418122 0.9418122 0.9745360 0.9745360 0.9777907 0.9777907 1.1901531 1.1901531 1.2956984 1.2956984 1.3467085 1.3467085 1.5195146 1.5195146 1.6264823 1.6264823 1.6925583 1.6925583 1.8094275 1.8094275 1.8099558 1.8099558 1.9471985 1.9471985 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02698 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252549 -5.7252549 -3.2446821 -3.2446821 -3.2397128 -3.2397128 -3.2142280 -3.2142280 -1.9875398 -1.9875398 -1.9838159 -1.9838159 -1.9834860 -1.9834860 -1.9814541 -1.9814541 -1.9778049 -1.9778049 -1.9777445 -1.9777445 -1.9772611 -1.9772611 -1.9766574 -1.9766574 -1.9745612 -1.9745612 -1.9732374 -1.9732374 -0.3209147 -0.3209147 -0.2264784 -0.2264784 0.2816495 0.2816495 0.3743363 0.3743363 0.4823773 0.4823773 0.5302450 0.5302450 0.5329919 0.5329919 0.5544805 0.5544805 0.6124379 0.6124379 0.7257457 0.7257457 0.9417621 0.9417621 0.9741232 0.9741232 0.9775541 0.9775541 1.1901972 1.1901972 1.2962012 1.2962012 1.3467562 1.3467562 1.5197985 1.5197985 1.6263950 1.6263950 1.6921307 1.6921307 1.8085240 1.8085240 1.8100392 1.8100392 1.9482018 1.9482018 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02753 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252548 -5.7252548 -3.2446833 -3.2446833 -3.2397127 -3.2397127 -3.2142279 -3.2142279 -1.9875390 -1.9875390 -1.9838163 -1.9838163 -1.9834849 -1.9834849 -1.9814545 -1.9814545 -1.9778053 -1.9778053 -1.9777448 -1.9777448 -1.9772610 -1.9772610 -1.9766571 -1.9766571 -1.9745612 -1.9745612 -1.9732373 -1.9732373 -0.3208828 -0.3208828 -0.2264413 -0.2264413 0.2816787 0.2816787 0.3743433 0.3743433 0.4823948 0.4823948 0.5300398 0.5300398 0.5329937 0.5329937 0.5546852 0.5546852 0.6124262 0.6124262 0.7257431 0.7257431 0.9417102 0.9417102 0.9737034 0.9737034 0.9773140 0.9773140 1.1902419 1.1902419 1.2967126 1.2967126 1.3468050 1.3468050 1.5200876 1.5200876 1.6263056 1.6263056 1.6916972 1.6916972 1.8076166 1.8076166 1.8101226 1.8101226 1.9492084 1.9492084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02808 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252547 -5.7252547 -3.2446846 -3.2446846 -3.2397126 -3.2397126 -3.2142278 -3.2142278 -1.9875382 -1.9875382 -1.9838166 -1.9838166 -1.9834838 -1.9834838 -1.9814550 -1.9814550 -1.9778057 -1.9778057 -1.9777451 -1.9777451 -1.9772610 -1.9772610 -1.9766569 -1.9766569 -1.9745612 -1.9745612 -1.9732373 -1.9732373 -0.3208502 -0.3208502 -0.2264034 -0.2264034 0.2817085 0.2817085 0.3743504 0.3743504 0.4824127 0.4824127 0.5298340 0.5298340 0.5329956 0.5329956 0.5548903 0.5548903 0.6124143 0.6124143 0.7257404 0.7257404 0.9416565 0.9416565 0.9732768 0.9732768 0.9770704 0.9770704 1.1902873 1.1902873 1.2972326 1.2972326 1.3468550 1.3468550 1.5203818 1.5203818 1.6262142 1.6262142 1.6912577 1.6912577 1.8067055 1.8067055 1.8102057 1.8102057 1.9502176 1.9502176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02863 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252546 -5.7252546 -3.2446859 -3.2446859 -3.2397124 -3.2397124 -3.2142277 -3.2142277 -1.9875374 -1.9875374 -1.9838170 -1.9838170 -1.9834827 -1.9834827 -1.9814554 -1.9814554 -1.9778062 -1.9778062 -1.9777454 -1.9777454 -1.9772609 -1.9772609 -1.9766566 -1.9766566 -1.9745612 -1.9745612 -1.9732372 -1.9732372 -0.3208170 -0.3208170 -0.2263649 -0.2263649 0.2817389 0.2817389 0.3743577 0.3743577 0.4824309 0.4824309 0.5296278 0.5296278 0.5329974 0.5329974 0.5550958 0.5550958 0.6124022 0.6124022 0.7257377 0.7257377 0.9416009 0.9416009 0.9728433 0.9728433 0.9768233 0.9768233 1.1903332 1.1903332 1.2977610 1.2977610 1.3469061 1.3469061 1.5206809 1.5206809 1.6261207 1.6261207 1.6908125 1.6908125 1.8057910 1.8057910 1.8102886 1.8102886 1.9512287 1.9512287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02919 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252545 -5.7252545 -3.2446872 -3.2446872 -3.2397123 -3.2397123 -3.2142276 -3.2142276 -1.9875365 -1.9875365 -1.9838174 -1.9838174 -1.9834815 -1.9834815 -1.9814558 -1.9814558 -1.9778066 -1.9778066 -1.9777458 -1.9777458 -1.9772609 -1.9772609 -1.9766563 -1.9766563 -1.9745612 -1.9745612 -1.9732372 -1.9732372 -0.3207831 -0.3207831 -0.2263255 -0.2263255 0.2817699 0.2817699 0.3743651 0.3743651 0.4824494 0.4824494 0.5294212 0.5294212 0.5329993 0.5329993 0.5553017 0.5553017 0.6123898 0.6123898 0.7257349 0.7257349 0.9415434 0.9415434 0.9724030 0.9724030 0.9765730 0.9765730 1.1903799 1.1903799 1.2982978 1.2982978 1.3469584 1.3469584 1.5209851 1.5209851 1.6260251 1.6260251 1.6903616 1.6903616 1.8048734 1.8048734 1.8103711 1.8103711 1.9522411 1.9522411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02974 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252544 -5.7252544 -3.2446886 -3.2446886 -3.2397121 -3.2397121 -3.2142275 -3.2142275 -1.9875357 -1.9875357 -1.9838178 -1.9838178 -1.9834803 -1.9834803 -1.9814562 -1.9814562 -1.9778071 -1.9778071 -1.9777461 -1.9777461 -1.9772608 -1.9772608 -1.9766560 -1.9766560 -1.9745612 -1.9745612 -1.9732371 -1.9732371 -0.3207486 -0.3207486 -0.2262855 -0.2262855 0.2818014 0.2818014 0.3743726 0.3743726 0.4824683 0.4824683 0.5292141 0.5292141 0.5330013 0.5330013 0.5555079 0.5555079 0.6123773 0.6123773 0.7257320 0.7257320 0.9414839 0.9414839 0.9719561 0.9719561 0.9763194 0.9763194 1.1904271 1.1904271 1.2988429 1.2988429 1.3470119 1.3470119 1.5212941 1.5212941 1.6259274 1.6259274 1.6899052 1.6899052 1.8039528 1.8039528 1.8104532 1.8104532 1.9532538 1.9532538 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03029 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252543 -5.7252543 -3.2446900 -3.2446900 -3.2397120 -3.2397120 -3.2142273 -3.2142273 -1.9875348 -1.9875348 -1.9838182 -1.9838182 -1.9834791 -1.9834791 -1.9814567 -1.9814567 -1.9778075 -1.9778075 -1.9777464 -1.9777464 -1.9772607 -1.9772607 -1.9766556 -1.9766556 -1.9745612 -1.9745612 -1.9732371 -1.9732371 -0.3207134 -0.3207134 -0.2262446 -0.2262446 0.2818336 0.2818336 0.3743802 0.3743802 0.4824875 0.4824875 0.5290067 0.5290067 0.5330032 0.5330032 0.5557145 0.5557145 0.6123645 0.6123645 0.7257291 0.7257291 0.9414223 0.9414223 0.9715026 0.9715026 0.9760628 0.9760628 1.1904749 1.1904749 1.2993962 1.2993962 1.3470666 1.3470666 1.5216080 1.5216080 1.6258276 1.6258276 1.6894435 1.6894435 1.8030296 1.8030296 1.8105348 1.8105348 1.9542661 1.9542661 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03084 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252542 -5.7252542 -3.2446914 -3.2446914 -3.2397118 -3.2397118 -3.2142272 -3.2142272 -1.9875339 -1.9875339 -1.9838187 -1.9838187 -1.9834779 -1.9834779 -1.9814571 -1.9814571 -1.9778080 -1.9778080 -1.9777468 -1.9777468 -1.9772607 -1.9772607 -1.9766553 -1.9766553 -1.9745612 -1.9745612 -1.9732370 -1.9732370 -0.3206776 -0.3206776 -0.2262031 -0.2262031 0.2818663 0.2818663 0.3743880 0.3743880 0.4825071 0.4825071 0.5287989 0.5287989 0.5330052 0.5330052 0.5559213 0.5559213 0.6123515 0.6123515 0.7257261 0.7257261 0.9413586 0.9413586 0.9710426 0.9710426 0.9758031 0.9758031 1.1905233 1.1905233 1.2999575 1.2999575 1.3471225 1.3471225 1.5219268 1.5219268 1.6257257 1.6257257 1.6889766 1.6889766 1.8021040 1.8021040 1.8106158 1.8106158 1.9552770 1.9552770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03139 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252541 -5.7252541 -3.2446928 -3.2446928 -3.2397117 -3.2397117 -3.2142271 -3.2142271 -1.9875330 -1.9875330 -1.9838191 -1.9838191 -1.9834766 -1.9834766 -1.9814576 -1.9814576 -1.9778085 -1.9778085 -1.9777471 -1.9777471 -1.9772606 -1.9772606 -1.9766550 -1.9766550 -1.9745612 -1.9745612 -1.9732369 -1.9732369 -0.3206411 -0.3206411 -0.2261607 -0.2261607 0.2818996 0.2818996 0.3743958 0.3743958 0.4825270 0.4825270 0.5285908 0.5285908 0.5330072 0.5330072 0.5561284 0.5561284 0.6123383 0.6123383 0.7257230 0.7257230 0.9412927 0.9412927 0.9705762 0.9705762 0.9755406 0.9755406 1.1905722 1.1905722 1.3005269 1.3005269 1.3471797 1.3471797 1.5222502 1.5222502 1.6256216 1.6256216 1.6885046 1.6885046 1.8011761 1.8011761 1.8106962 1.8106962 1.9562854 1.9562854 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03194 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252540 -5.7252540 -3.2446943 -3.2446943 -3.2397115 -3.2397115 -3.2142270 -3.2142270 -1.9875321 -1.9875321 -1.9838195 -1.9838195 -1.9834753 -1.9834753 -1.9814580 -1.9814580 -1.9778089 -1.9778089 -1.9777475 -1.9777475 -1.9772605 -1.9772605 -1.9766547 -1.9766547 -1.9745612 -1.9745612 -1.9732369 -1.9732369 -0.3206040 -0.3206040 -0.2261177 -0.2261177 0.2819335 0.2819335 0.3744038 0.3744038 0.4825472 0.4825472 0.5283824 0.5283824 0.5330093 0.5330093 0.5563357 0.5563357 0.6123249 0.6123249 0.7257199 0.7257199 0.9412245 0.9412245 0.9701035 0.9701035 0.9752752 0.9752752 1.1906217 1.1906217 1.3011040 1.3011040 1.3472381 1.3472381 1.5225784 1.5225784 1.6255154 1.6255154 1.6880277 1.6880277 1.8002463 1.8002463 1.8107758 1.8107758 1.9572903 1.9572903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03249 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252539 -5.7252539 -3.2446957 -3.2446957 -3.2397114 -3.2397114 -3.2142268 -3.2142268 -1.9875312 -1.9875312 -1.9838199 -1.9838199 -1.9834740 -1.9834740 -1.9814585 -1.9814585 -1.9778094 -1.9778094 -1.9777478 -1.9777478 -1.9772605 -1.9772605 -1.9766543 -1.9766543 -1.9745611 -1.9745611 -1.9732368 -1.9732368 -0.3205663 -0.3205663 -0.2260739 -0.2260739 0.2819679 0.2819679 0.3744119 0.3744119 0.4825678 0.4825678 0.5281737 0.5281737 0.5330113 0.5330113 0.5565432 0.5565432 0.6123112 0.6123112 0.7257167 0.7257167 0.9411539 0.9411539 0.9696245 0.9696245 0.9750071 0.9750071 1.1906717 1.1906717 1.3016890 1.3016890 1.3472979 1.3472979 1.5229112 1.5229112 1.6254069 1.6254069 1.6875461 1.6875461 1.7993146 1.7993146 1.8108546 1.8108546 1.9582903 1.9582903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03304 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252537 -5.7252537 -3.2446972 -3.2446972 -3.2397112 -3.2397112 -3.2142267 -3.2142267 -1.9875302 -1.9875302 -1.9838204 -1.9838204 -1.9834727 -1.9834727 -1.9814589 -1.9814589 -1.9778099 -1.9778099 -1.9777482 -1.9777482 -1.9772604 -1.9772604 -1.9766540 -1.9766540 -1.9745611 -1.9745611 -1.9732368 -1.9732368 -0.3205279 -0.3205279 -0.2260293 -0.2260293 0.2820030 0.2820030 0.3744201 0.3744201 0.4825887 0.4825887 0.5279648 0.5279648 0.5330134 0.5330134 0.5567508 0.5567508 0.6122974 0.6122974 0.7257134 0.7257134 0.9410810 0.9410810 0.9691393 0.9691393 0.9747365 0.9747365 1.1907222 1.1907222 1.3022815 1.3022815 1.3473589 1.3473589 1.5232486 1.5232486 1.6252963 1.6252963 1.6870598 1.6870598 1.7983812 1.7983812 1.8109326 1.8109326 1.9592840 1.9592840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03359 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252536 -5.7252536 -3.2446988 -3.2446988 -3.2397110 -3.2397110 -3.2142266 -3.2142266 -1.9875292 -1.9875292 -1.9838208 -1.9838208 -1.9834714 -1.9834714 -1.9814594 -1.9814594 -1.9778104 -1.9778104 -1.9777486 -1.9777486 -1.9772603 -1.9772603 -1.9766536 -1.9766536 -1.9745611 -1.9745611 -1.9732367 -1.9732367 -0.3204889 -0.3204889 -0.2259840 -0.2259840 0.2820386 0.2820386 0.3744284 0.3744284 0.4826100 0.4826100 0.5277556 0.5277556 0.5330156 0.5330156 0.5569587 0.5569587 0.6122834 0.6122834 0.7257101 0.7257101 0.9410055 0.9410055 0.9686480 0.9686480 0.9744634 0.9744634 1.1907733 1.1907733 1.3028816 1.3028816 1.3474213 1.3474213 1.5235905 1.5235905 1.6251834 1.6251834 1.6865690 1.6865690 1.7974464 1.7974464 1.8110096 1.8110096 1.9602697 1.9602697 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03414 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252535 -5.7252535 -3.2447003 -3.2447003 -3.2397109 -3.2397109 -3.2142264 -3.2142264 -1.9875282 -1.9875282 -1.9838213 -1.9838213 -1.9834700 -1.9834700 -1.9814599 -1.9814599 -1.9778109 -1.9778109 -1.9777489 -1.9777489 -1.9772602 -1.9772602 -1.9766533 -1.9766533 -1.9745611 -1.9745611 -1.9732366 -1.9732366 -0.3204492 -0.3204492 -0.2259379 -0.2259379 0.2820749 0.2820749 0.3744368 0.3744368 0.4826315 0.4826315 0.5275463 0.5275463 0.5330177 0.5330177 0.5571666 0.5571666 0.6122691 0.6122691 0.7257067 0.7257067 0.9409274 0.9409274 0.9681508 0.9681508 0.9741879 0.9741879 1.1908248 1.1908248 1.3034892 1.3034892 1.3474850 1.3474850 1.5239368 1.5239368 1.6250683 1.6250683 1.6860738 1.6860738 1.7965104 1.7965104 1.8110856 1.8110856 1.9612456 1.9612456 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03469 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252534 -5.7252534 -3.2447019 -3.2447019 -3.2397107 -3.2397107 -3.2142263 -3.2142263 -1.9875272 -1.9875272 -1.9838217 -1.9838217 -1.9834686 -1.9834686 -1.9814604 -1.9814604 -1.9778114 -1.9778114 -1.9777493 -1.9777493 -1.9772602 -1.9772602 -1.9766529 -1.9766529 -1.9745611 -1.9745611 -1.9732366 -1.9732366 -0.3204089 -0.3204089 -0.2258911 -0.2258911 0.2821117 0.2821117 0.3744454 0.3744454 0.4826534 0.4826534 0.5273367 0.5273367 0.5330199 0.5330199 0.5573746 0.5573746 0.6122547 0.6122547 0.7257032 0.7257032 0.9408467 0.9408467 0.9676476 0.9676476 0.9739102 0.9739102 1.1908768 1.1908768 1.3041041 1.3041041 1.3475502 1.3475502 1.5242875 1.5242875 1.6249509 1.6249509 1.6855745 1.6855745 1.7955732 1.7955732 1.8111605 1.8111605 1.9622095 1.9622095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03524 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252532 -5.7252532 -3.2447035 -3.2447035 -3.2397105 -3.2397105 -3.2142261 -3.2142261 -1.9875262 -1.9875262 -1.9838222 -1.9838222 -1.9834672 -1.9834672 -1.9814609 -1.9814609 -1.9778119 -1.9778119 -1.9777497 -1.9777497 -1.9772601 -1.9772601 -1.9766525 -1.9766525 -1.9745611 -1.9745611 -1.9732365 -1.9732365 -0.3203679 -0.3203679 -0.2258436 -0.2258436 0.2821491 0.2821491 0.3744540 0.3744540 0.4826757 0.4826757 0.5271270 0.5271270 0.5330221 0.5330221 0.5575827 0.5575827 0.6122401 0.6122401 0.7256997 0.7256997 0.9407632 0.9407632 0.9671385 0.9671385 0.9736304 0.9736304 1.1909292 1.1909292 1.3047261 1.3047261 1.3476167 1.3476167 1.5246425 1.5246425 1.6248313 1.6248313 1.6850711 1.6850711 1.7946350 1.7946350 1.8112343 1.8112343 1.9631590 1.9631590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03579 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252531 -5.7252531 -3.2447051 -3.2447051 -3.2397103 -3.2397103 -3.2142260 -3.2142260 -1.9875252 -1.9875252 -1.9838227 -1.9838227 -1.9834657 -1.9834657 -1.9814614 -1.9814614 -1.9778125 -1.9778125 -1.9777501 -1.9777501 -1.9772600 -1.9772600 -1.9766522 -1.9766522 -1.9745610 -1.9745610 -1.9732364 -1.9732364 -0.3203263 -0.3203263 -0.2257953 -0.2257953 0.2821870 0.2821870 0.3744628 0.3744628 0.4826983 0.4826983 0.5269171 0.5269171 0.5330243 0.5330243 0.5577909 0.5577909 0.6122252 0.6122252 0.7256961 0.7256961 0.9406769 0.9406769 0.9666238 0.9666238 0.9733486 0.9733486 1.1909821 1.1909821 1.3053553 1.3053553 1.3476847 1.3476847 1.5250018 1.5250018 1.6247094 1.6247094 1.6845637 1.6845637 1.7936961 1.7936961 1.8113069 1.8113069 1.9640912 1.9640912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03634 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252530 -5.7252530 -3.2447068 -3.2447068 -3.2397102 -3.2397102 -3.2142258 -3.2142258 -1.9875241 -1.9875241 -1.9838232 -1.9838232 -1.9834643 -1.9834643 -1.9814619 -1.9814619 -1.9778130 -1.9778130 -1.9777505 -1.9777505 -1.9772599 -1.9772599 -1.9766518 -1.9766518 -1.9745610 -1.9745610 -1.9732364 -1.9732364 -0.3202841 -0.3202841 -0.2257462 -0.2257462 0.2822256 0.2822256 0.3744716 0.3744716 0.4827212 0.4827212 0.5267070 0.5267070 0.5330266 0.5330266 0.5579991 0.5579991 0.6122102 0.6122102 0.7256924 0.7256924 0.9405876 0.9405876 0.9661033 0.9661033 0.9730650 0.9730650 1.1910355 1.1910355 1.3059914 1.3059914 1.3477542 1.3477542 1.5253652 1.5253652 1.6245852 1.6245852 1.6840527 1.6840527 1.7927565 1.7927565 1.8113782 1.8113782 1.9650027 1.9650027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03689 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252529 -5.7252529 -3.2447085 -3.2447085 -3.2397100 -3.2397100 -3.2142257 -3.2142257 -1.9875230 -1.9875230 -1.9838236 -1.9838236 -1.9834628 -1.9834628 -1.9814624 -1.9814624 -1.9778135 -1.9778135 -1.9777509 -1.9777509 -1.9772598 -1.9772598 -1.9766514 -1.9766514 -1.9745610 -1.9745610 -1.9732363 -1.9732363 -0.3202412 -0.3202412 -0.2256964 -0.2256964 0.2822647 0.2822647 0.3744806 0.3744806 0.4827444 0.4827444 0.5264968 0.5264968 0.5330289 0.5330289 0.5582074 0.5582074 0.6121949 0.6121949 0.7256886 0.7256886 0.9404953 0.9404953 0.9655772 0.9655772 0.9727797 0.9727797 1.1910892 1.1910892 1.3066343 1.3066343 1.3478252 1.3478252 1.5257327 1.5257327 1.6244586 1.6244586 1.6835380 1.6835380 1.7918164 1.7918164 1.8114482 1.8114482 1.9658898 1.9658898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03744 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252527 -5.7252527 -3.2447102 -3.2447102 -3.2397098 -3.2397098 -3.2142255 -3.2142255 -1.9875219 -1.9875219 -1.9838241 -1.9838241 -1.9834613 -1.9834613 -1.9814629 -1.9814629 -1.9778141 -1.9778141 -1.9777513 -1.9777513 -1.9772597 -1.9772597 -1.9766510 -1.9766510 -1.9745610 -1.9745610 -1.9732362 -1.9732362 -0.3201977 -0.3201977 -0.2256459 -0.2256459 0.2823044 0.2823044 0.3744897 0.3744897 0.4827680 0.4827680 0.5262865 0.5262865 0.5330311 0.5330311 0.5584156 0.5584156 0.6121795 0.6121795 0.7256848 0.7256848 0.9403998 0.9403998 0.9650456 0.9650456 0.9724927 0.9724927 1.1911434 1.1911434 1.3072840 1.3072840 1.3478978 1.3478978 1.5261043 1.5261043 1.6243297 1.6243297 1.6830198 1.6830198 1.7908759 1.7908759 1.8115168 1.8115168 1.9667481 1.9667481 1.9998420 1.9998420 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03800 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252526 -5.7252526 -3.2447119 -3.2447119 -3.2397096 -3.2397096 -3.2142254 -3.2142254 -1.9875208 -1.9875208 -1.9838246 -1.9838246 -1.9834597 -1.9834597 -1.9814634 -1.9814634 -1.9778147 -1.9778147 -1.9777517 -1.9777517 -1.9772596 -1.9772596 -1.9766506 -1.9766506 -1.9745610 -1.9745610 -1.9732362 -1.9732362 -0.3201535 -0.3201535 -0.2255946 -0.2255946 0.2823447 0.2823447 0.3744989 0.3744989 0.4827919 0.4827919 0.5260762 0.5260762 0.5330335 0.5330335 0.5586238 0.5586238 0.6121639 0.6121639 0.7256809 0.7256809 0.9403011 0.9403011 0.9645086 0.9645086 0.9722044 0.9722044 1.1911979 1.1911979 1.3079402 1.3079402 1.3479719 1.3479719 1.5264798 1.5264798 1.6241984 1.6241984 1.6824984 1.6824984 1.7899352 1.7899352 1.8115839 1.8115839 1.9675723 1.9675723 1.9991680 1.9991680 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03855 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252525 -5.7252525 -3.2447137 -3.2447137 -3.2397094 -3.2397094 -3.2142252 -3.2142252 -1.9875197 -1.9875197 -1.9838251 -1.9838251 -1.9834582 -1.9834582 -1.9814639 -1.9814639 -1.9778152 -1.9778152 -1.9777521 -1.9777521 -1.9772595 -1.9772595 -1.9766502 -1.9766502 -1.9745609 -1.9745609 -1.9732361 -1.9732361 -0.3201087 -0.3201087 -0.2255426 -0.2255426 0.2823856 0.2823856 0.3745081 0.3745081 0.4828161 0.4828161 0.5258657 0.5258657 0.5330358 0.5330358 0.5588320 0.5588320 0.6121480 0.6121480 0.7256769 0.7256769 0.9401991 0.9401991 0.9639663 0.9639663 0.9719147 0.9719147 1.1912528 1.1912528 1.3086030 1.3086030 1.3480478 1.3480478 1.5268591 1.5268591 1.6240647 1.6240647 1.6819738 1.6819738 1.7889944 1.7889944 1.8116495 1.8116495 1.9683567 1.9683567 1.9985381 1.9985381 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03910 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252523 -5.7252523 -3.2447154 -3.2447154 -3.2397092 -3.2397092 -3.2142251 -3.2142251 -1.9875185 -1.9875185 -1.9838256 -1.9838256 -1.9834566 -1.9834566 -1.9814645 -1.9814645 -1.9778158 -1.9778158 -1.9777525 -1.9777525 -1.9772594 -1.9772594 -1.9766498 -1.9766498 -1.9745609 -1.9745609 -1.9732360 -1.9732360 -0.3200632 -0.3200632 -0.2254898 -0.2254898 0.2824270 0.2824270 0.3745175 0.3745175 0.4828406 0.4828406 0.5256552 0.5256552 0.5330382 0.5330382 0.5590402 0.5590402 0.6121320 0.6121320 0.7256728 0.7256728 0.9400936 0.9400936 0.9634186 0.9634186 0.9716239 0.9716239 1.1913081 1.1913081 1.3092720 1.3092720 1.3481253 1.3481253 1.5272422 1.5272422 1.6239287 1.6239287 1.6814461 1.6814461 1.7880535 1.7880535 1.8117135 1.8117135 1.9690946 1.9690946 1.9979591 1.9979591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.03965 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252522 -5.7252522 -3.2447172 -3.2447172 -3.2397090 -3.2397090 -3.2142249 -3.2142249 -1.9875173 -1.9875173 -1.9838262 -1.9838262 -1.9834550 -1.9834550 -1.9814650 -1.9814650 -1.9778164 -1.9778164 -1.9777530 -1.9777530 -1.9772593 -1.9772593 -1.9766493 -1.9766493 -1.9745609 -1.9745609 -1.9732359 -1.9732359 -0.3200171 -0.3200171 -0.2254363 -0.2254363 0.2824691 0.2824691 0.3745270 0.3745270 0.4828655 0.4828655 0.5254446 0.5254446 0.5330406 0.5330406 0.5592482 0.5592482 0.6121158 0.6121158 0.7256687 0.7256687 0.9399845 0.9399845 0.9628658 0.9628658 0.9713321 0.9713321 1.1913637 1.1913637 1.3099472 1.3099472 1.3482045 1.3482045 1.5276290 1.5276290 1.6237902 1.6237902 1.6809156 1.6809156 1.7871129 1.7871129 1.8117759 1.8117759 1.9697785 1.9697785 1.9974382 1.9974382 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04020 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252520 -5.7252520 -3.2447191 -3.2447191 -3.2397088 -3.2397088 -3.2142248 -3.2142248 -1.9875162 -1.9875162 -1.9838267 -1.9838267 -1.9834534 -1.9834534 -1.9814655 -1.9814655 -1.9778170 -1.9778170 -1.9777534 -1.9777534 -1.9772592 -1.9772592 -1.9766489 -1.9766489 -1.9745608 -1.9745608 -1.9732358 -1.9732358 -0.3199704 -0.3199704 -0.2253820 -0.2253820 0.2825117 0.2825117 0.3745365 0.3745365 0.4828907 0.4828907 0.5252339 0.5252339 0.5330430 0.5330430 0.5594562 0.5594562 0.6120994 0.6120994 0.7256645 0.7256645 0.9398718 0.9398718 0.9623079 0.9623079 0.9710394 0.9710394 1.1914196 1.1914196 1.3106285 1.3106285 1.3482856 1.3482856 1.5280194 1.5280194 1.6236492 1.6236492 1.6803824 1.6803824 1.7861724 1.7861724 1.8118367 1.8118367 1.9704006 1.9704006 1.9969834 1.9969834 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04075 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252519 -5.7252519 -3.2447209 -3.2447209 -3.2397086 -3.2397086 -3.2142246 -3.2142246 -1.9875150 -1.9875150 -1.9838272 -1.9838272 -1.9834518 -1.9834518 -1.9814661 -1.9814661 -1.9778175 -1.9778175 -1.9777538 -1.9777538 -1.9772591 -1.9772591 -1.9766485 -1.9766485 -1.9745608 -1.9745608 -1.9732358 -1.9732358 -0.3199230 -0.3199230 -0.2253270 -0.2253270 0.2825549 0.2825549 0.3745462 0.3745462 0.4829162 0.4829162 0.5250232 0.5250232 0.5330454 0.5330454 0.5596641 0.5596641 0.6120829 0.6120829 0.7256602 0.7256602 0.9397553 0.9397553 0.9617450 0.9617450 0.9707461 0.9707461 1.1914759 1.1914759 1.3113157 1.3113157 1.3483686 1.3483686 1.5284134 1.5284134 1.6235058 1.6235058 1.6798467 1.6798467 1.7852324 1.7852324 1.8118956 1.8118956 1.9709522 1.9709522 1.9966032 1.9966032 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04130 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252517 -5.7252517 -3.2447228 -3.2447228 -3.2397084 -3.2397084 -3.2142244 -3.2142244 -1.9875137 -1.9875137 -1.9838277 -1.9838277 -1.9834501 -1.9834501 -1.9814666 -1.9814666 -1.9778181 -1.9778181 -1.9777543 -1.9777543 -1.9772590 -1.9772590 -1.9766480 -1.9766480 -1.9745608 -1.9745608 -1.9732357 -1.9732357 -0.3198750 -0.3198750 -0.2252712 -0.2252712 0.2825987 0.2825987 0.3745559 0.3745559 0.4829421 0.4829421 0.5248125 0.5248125 0.5330479 0.5330479 0.5598719 0.5598719 0.6120661 0.6120661 0.7256558 0.7256558 0.9396349 0.9396349 0.9611771 0.9611771 0.9704522 0.9704522 1.1915325 1.1915325 1.3120086 1.3120086 1.3484534 1.3484534 1.5288107 1.5288107 1.6233599 1.6233599 1.6793086 1.6793086 1.7842927 1.7842927 1.8119528 1.8119528 1.9714247 1.9714247 1.9963061 1.9963061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04185 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252516 -5.7252516 -3.2447247 -3.2447247 -3.2397082 -3.2397082 -3.2142242 -3.2142242 -1.9875125 -1.9875125 -1.9838283 -1.9838283 -1.9834484 -1.9834484 -1.9814672 -1.9814672 -1.9778187 -1.9778187 -1.9777547 -1.9777547 -1.9772589 -1.9772589 -1.9766476 -1.9766476 -1.9745608 -1.9745608 -1.9732356 -1.9732356 -0.3198263 -0.3198263 -0.2252147 -0.2252147 0.2826430 0.2826430 0.3745658 0.3745658 0.4829682 0.4829682 0.5246018 0.5246018 0.5330503 0.5330503 0.5600795 0.5600795 0.6120492 0.6120492 0.7256513 0.7256513 0.9395104 0.9395104 0.9606043 0.9606043 0.9701579 0.9701579 1.1915893 1.1915893 1.3127071 1.3127071 1.3485403 1.3485403 1.5292114 1.5292114 1.6232116 1.6232116 1.6787682 1.6787682 1.7833537 1.7833537 1.8120082 1.8120082 1.9718102 1.9718102 1.9961003 1.9961003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04240 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252514 -5.7252514 -3.2447266 -3.2447266 -3.2397080 -3.2397080 -3.2142241 -3.2142241 -1.9875113 -1.9875113 -1.9838288 -1.9838288 -1.9834467 -1.9834467 -1.9814678 -1.9814678 -1.9778194 -1.9778194 -1.9777552 -1.9777552 -1.9772588 -1.9772588 -1.9766471 -1.9766471 -1.9745607 -1.9745607 -1.9732355 -1.9732355 -0.3197770 -0.3197770 -0.2251574 -0.2251574 0.2826879 0.2826879 0.3745757 0.3745757 0.4829947 0.4829947 0.5243911 0.5243911 0.5330528 0.5330528 0.5602870 0.5602870 0.6120321 0.6120321 0.7256468 0.7256468 0.9393818 0.9393818 0.9600268 0.9600268 0.9698634 0.9698634 1.1916465 1.1916465 1.3134111 1.3134111 1.3486292 1.3486292 1.5296153 1.5296153 1.6230606 1.6230606 1.6782257 1.6782257 1.7824153 1.7824153 1.8120616 1.8120616 1.9721015 1.9721015 1.9959925 1.9959925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04295 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252513 -5.7252513 -3.2447286 -3.2447286 -3.2397078 -3.2397078 -3.2142239 -3.2142239 -1.9875100 -1.9875100 -1.9838294 -1.9838294 -1.9834450 -1.9834450 -1.9814683 -1.9814683 -1.9778200 -1.9778200 -1.9777556 -1.9777556 -1.9772587 -1.9772587 -1.9766467 -1.9766467 -1.9745607 -1.9745607 -1.9732354 -1.9732354 -0.3197270 -0.3197270 -0.2250994 -0.2250994 0.2827334 0.2827334 0.3745857 0.3745857 0.4830215 0.4830215 0.5241804 0.5241804 0.5330553 0.5330553 0.5604943 0.5604943 0.6120148 0.6120148 0.7256422 0.7256422 0.9392489 0.9392489 0.9594445 0.9594445 0.9695689 0.9695689 1.1917038 1.1917038 1.3141203 1.3141203 1.3487204 1.3487204 1.5300224 1.5300224 1.6229072 1.6229072 1.6776813 1.6776813 1.7814778 1.7814778 1.8121131 1.8121131 1.9722935 1.9722935 1.9959881 1.9959881 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04350 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252511 -5.7252511 -3.2447305 -3.2447305 -3.2397076 -3.2397076 -3.2142237 -3.2142237 -1.9875087 -1.9875087 -1.9838299 -1.9838299 -1.9834432 -1.9834432 -1.9814689 -1.9814689 -1.9778206 -1.9778206 -1.9777561 -1.9777561 -1.9772586 -1.9772586 -1.9766462 -1.9766462 -1.9745607 -1.9745607 -1.9732353 -1.9732353 -0.3196764 -0.3196764 -0.2250407 -0.2250407 0.2827795 0.2827795 0.3745958 0.3745958 0.4830487 0.4830487 0.5239697 0.5239697 0.5330579 0.5330579 0.5607015 0.5607015 0.6119973 0.6119973 0.7256374 0.7256374 0.9391116 0.9391116 0.9588577 0.9588577 0.9692744 0.9692744 1.1917615 1.1917615 1.3148346 1.3148346 1.3488137 1.3488137 1.5304325 1.5304325 1.6227511 1.6227511 1.6771352 1.6771352 1.7805410 1.7805410 1.8121626 1.8121626 1.9723833 1.9723833 1.9960899 1.9960899 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04405 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252510 -5.7252510 -3.2447325 -3.2447325 -3.2397074 -3.2397074 -3.2142235 -3.2142235 -1.9875074 -1.9875074 -1.9838305 -1.9838305 -1.9834414 -1.9834414 -1.9814695 -1.9814695 -1.9778212 -1.9778212 -1.9777565 -1.9777565 -1.9772585 -1.9772585 -1.9766458 -1.9766458 -1.9745606 -1.9745606 -1.9732353 -1.9732353 -0.3196252 -0.3196252 -0.2249812 -0.2249812 0.2828262 0.2828262 0.3746060 0.3746060 0.4830761 0.4830761 0.5237590 0.5237590 0.5330604 0.5330604 0.5609084 0.5609084 0.6119797 0.6119797 0.7256326 0.7256326 0.9389698 0.9389698 0.9582663 0.9582663 0.9689803 0.9689803 1.1918193 1.1918193 1.3155539 1.3155539 1.3489094 1.3489094 1.5308455 1.5308455 1.6225925 1.6225925 1.6765875 1.6765875 1.7796053 1.7796053 1.8122101 1.8122101 1.9723708 1.9723708 1.9962979 1.9962979 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04460 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252508 -5.7252508 -3.2447346 -3.2447346 -3.2397071 -3.2397071 -3.2142234 -3.2142234 -1.9875061 -1.9875061 -1.9838311 -1.9838311 -1.9834396 -1.9834396 -1.9814701 -1.9814701 -1.9778219 -1.9778219 -1.9777570 -1.9777570 -1.9772583 -1.9772583 -1.9766453 -1.9766453 -1.9745606 -1.9745606 -1.9732352 -1.9732352 -0.3195733 -0.3195733 -0.2249209 -0.2249209 0.2828734 0.2828734 0.3746163 0.3746163 0.4831038 0.4831038 0.5235483 0.5235483 0.5330630 0.5330630 0.5611152 0.5611152 0.6119619 0.6119619 0.7256278 0.7256278 0.9388232 0.9388232 0.9576704 0.9576704 0.9686866 0.9686866 1.1918774 1.1918774 1.3162778 1.3162778 1.3490076 1.3490076 1.5312613 1.5312613 1.6224313 1.6224313 1.6760384 1.6760384 1.7786706 1.7786706 1.8122554 1.8122554 1.9722586 1.9722586 1.9966095 1.9966095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04515 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252507 -5.7252507 -3.2447366 -3.2447366 -3.2397069 -3.2397069 -3.2142232 -3.2142232 -1.9875047 -1.9875047 -1.9838316 -1.9838316 -1.9834378 -1.9834378 -1.9814707 -1.9814707 -1.9778225 -1.9778225 -1.9777575 -1.9777575 -1.9772582 -1.9772582 -1.9766448 -1.9766448 -1.9745606 -1.9745606 -1.9732351 -1.9732351 -0.3195208 -0.3195208 -0.2248599 -0.2248599 0.2829212 0.2829212 0.3746267 0.3746267 0.4831319 0.4831319 0.5233377 0.5233377 0.5330655 0.5330655 0.5613217 0.5613217 0.6119439 0.6119439 0.7256228 0.7256228 0.9386719 0.9386719 0.9570701 0.9570701 0.9683935 0.9683935 1.1919357 1.1919357 1.3170063 1.3170063 1.3491084 1.3491084 1.5316799 1.5316799 1.6222674 1.6222674 1.6754879 1.6754879 1.7777370 1.7777370 1.8122987 1.8122987 1.9720515 1.9720515 1.9970199 1.9970199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04570 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252505 -5.7252505 -3.2447387 -3.2447387 -3.2397067 -3.2397067 -3.2142230 -3.2142230 -1.9875034 -1.9875034 -1.9838322 -1.9838322 -1.9834359 -1.9834359 -1.9814712 -1.9814712 -1.9778232 -1.9778232 -1.9777580 -1.9777580 -1.9772581 -1.9772581 -1.9766443 -1.9766443 -1.9745605 -1.9745605 -1.9732350 -1.9732350 -0.3194676 -0.3194676 -0.2247982 -0.2247982 0.2829696 0.2829696 0.3746371 0.3746371 0.4831603 0.4831603 0.5231272 0.5231272 0.5330681 0.5330681 0.5615281 0.5615281 0.6119258 0.6119258 0.7256177 0.7256177 0.9385157 0.9385157 0.9564655 0.9564655 0.9681012 0.9681012 1.1919942 1.1919942 1.3177391 1.3177391 1.3492118 1.3492118 1.5321010 1.5321010 1.6221009 1.6221009 1.6749364 1.6749364 1.7768046 1.7768046 1.8123397 1.8123397 1.9717564 1.9717564 1.9975222 1.9975222 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04626 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252503 -5.7252503 -3.2447408 -3.2447408 -3.2397065 -3.2397065 -3.2142228 -3.2142228 -1.9875020 -1.9875020 -1.9838328 -1.9838328 -1.9834341 -1.9834341 -1.9814719 -1.9814719 -1.9778239 -1.9778239 -1.9777585 -1.9777585 -1.9772580 -1.9772580 -1.9766438 -1.9766438 -1.9745605 -1.9745605 -1.9732349 -1.9732349 -0.3194138 -0.3194138 -0.2247357 -0.2247357 0.2830186 0.2830186 0.3746476 0.3746476 0.4831890 0.4831890 0.5229167 0.5229167 0.5330707 0.5330707 0.5617341 0.5617341 0.6119074 0.6119074 0.7256126 0.7256126 0.9383543 0.9383543 0.9558567 0.9558567 0.9678100 0.9678100 1.1920528 1.1920528 1.3184760 1.3184760 1.3493181 1.3493181 1.5325246 1.5325246 1.6219317 1.6219317 1.6743840 1.6743840 1.7758736 1.7758736 1.8123786 1.8123786 1.9713810 1.9713810 1.9981086 1.9981086 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04681 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252502 -5.7252502 -3.2447429 -3.2447429 -3.2397062 -3.2397062 -3.2142226 -3.2142226 -1.9875006 -1.9875006 -1.9838334 -1.9838334 -1.9834322 -1.9834322 -1.9814725 -1.9814725 -1.9778245 -1.9778245 -1.9777589 -1.9777589 -1.9772578 -1.9772578 -1.9766433 -1.9766433 -1.9745605 -1.9745605 -1.9732348 -1.9732348 -0.3193594 -0.3193594 -0.2246725 -0.2246725 0.2830681 0.2830681 0.3746582 0.3746582 0.4832180 0.4832180 0.5227063 0.5227063 0.5330733 0.5330733 0.5619400 0.5619400 0.6118890 0.6118890 0.7256073 0.7256073 0.9381878 0.9381878 0.9552437 0.9552437 0.9675198 0.9675198 1.1921116 1.1921116 1.3192168 1.3192168 1.3494273 1.3494273 1.5329506 1.5329506 1.6217598 1.6217598 1.6738309 1.6738309 1.7749439 1.7749439 1.8124152 1.8124152 1.9709337 1.9709337 1.9987707 1.9987707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04736 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252500 -5.7252500 -3.2447450 -3.2447450 -3.2397060 -3.2397060 -3.2142224 -3.2142224 -1.9874992 -1.9874992 -1.9838340 -1.9838340 -1.9834303 -1.9834303 -1.9814731 -1.9814731 -1.9778252 -1.9778252 -1.9777594 -1.9777594 -1.9772577 -1.9772577 -1.9766428 -1.9766428 -1.9745604 -1.9745604 -1.9732347 -1.9732347 -0.3193043 -0.3193043 -0.2246085 -0.2246085 0.2831182 0.2831182 0.3746688 0.3746688 0.4832473 0.4832473 0.5224959 0.5224959 0.5330760 0.5330760 0.5621455 0.5621455 0.6118703 0.6118703 0.7256020 0.7256020 0.9380158 0.9380158 0.9546266 0.9546266 0.9672310 0.9672310 1.1921706 1.1921706 1.3199612 1.3199612 1.3495398 1.3495398 1.5333788 1.5333788 1.6215852 1.6215852 1.6732771 1.6732771 1.7740157 1.7740157 1.8124495 1.8124495 1.9704228 1.9704228 1.9995002 1.9995002 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04791 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252498 -5.7252498 -3.2447472 -3.2447472 -3.2397058 -3.2397058 -3.2142222 -3.2142222 -1.9874978 -1.9874978 -1.9838346 -1.9838346 -1.9834283 -1.9834283 -1.9814737 -1.9814737 -1.9778259 -1.9778259 -1.9777599 -1.9777599 -1.9772576 -1.9772576 -1.9766423 -1.9766423 -1.9745604 -1.9745604 -1.9732346 -1.9732346 -0.3192486 -0.3192486 -0.2245438 -0.2245438 0.2831689 0.2831689 0.3746796 0.3746796 0.4832769 0.4832769 0.5222857 0.5222857 0.5330786 0.5330786 0.5623508 0.5623508 0.6118516 0.6118516 0.7255965 0.7255965 0.9378384 0.9378384 0.9540056 0.9540056 0.9669437 0.9669437 1.1922297 1.1922297 1.3207090 1.3207090 1.3496555 1.3496555 1.5338091 1.5338091 1.6214079 1.6214079 1.6727230 1.6727230 1.7730891 1.7730891 1.8124814 1.8124814 1.9698562 1.9698562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04846 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252497 -5.7252497 -3.2447494 -3.2447494 -3.2397055 -3.2397055 -3.2142220 -3.2142220 -1.9874963 -1.9874963 -1.9838352 -1.9838352 -1.9834264 -1.9834264 -1.9814743 -1.9814743 -1.9778266 -1.9778266 -1.9777604 -1.9777604 -1.9772574 -1.9772574 -1.9766418 -1.9766418 -1.9745603 -1.9745603 -1.9732345 -1.9732345 -0.3191922 -0.3191922 -0.2244783 -0.2244783 0.2832201 0.2832201 0.3746904 0.3746904 0.4833068 0.4833068 0.5220755 0.5220755 0.5330813 0.5330813 0.5625558 0.5625558 0.6118326 0.6118326 0.7255910 0.7255910 0.9376554 0.9376554 0.9533806 0.9533806 0.9666581 0.9666581 1.1922889 1.1922889 1.3214598 1.3214598 1.3497747 1.3497747 1.5342414 1.5342414 1.6212278 1.6212278 1.6721686 1.6721686 1.7721641 1.7721641 1.8125110 1.8125110 1.9692411 1.9692411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 110.478585958481 Maximum CPU time: 103.170000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04901 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252495 -5.7252495 -3.2447516 -3.2447516 -3.2397053 -3.2397053 -3.2142218 -3.2142218 -1.9874949 -1.9874949 -1.9838359 -1.9838359 -1.9834244 -1.9834244 -1.9814749 -1.9814749 -1.9778273 -1.9778273 -1.9777610 -1.9777610 -1.9772573 -1.9772573 -1.9766412 -1.9766412 -1.9745603 -1.9745603 -1.9732344 -1.9732344 -0.3191352 -0.3191352 -0.2244121 -0.2244121 0.2832720 0.2832720 0.3747012 0.3747012 0.4833371 0.4833371 0.5218654 0.5218654 0.5330840 0.5330840 0.5627604 0.5627604 0.6118135 0.6118135 0.7255854 0.7255854 0.9374666 0.9374666 0.9527517 0.9527517 0.9663744 0.9663744 1.1923482 1.1923482 1.3222135 1.3222135 1.3498977 1.3498977 1.5346755 1.5346755 1.6210449 1.6210449 1.6716142 1.6716142 1.7712407 1.7712407 1.8125381 1.8125381 1.9685840 1.9685840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04956 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252493 -5.7252493 -3.2447538 -3.2447538 -3.2397050 -3.2397050 -3.2142216 -3.2142216 -1.9874934 -1.9874934 -1.9838365 -1.9838365 -1.9834224 -1.9834224 -1.9814756 -1.9814756 -1.9778280 -1.9778280 -1.9777615 -1.9777615 -1.9772572 -1.9772572 -1.9766407 -1.9766407 -1.9745603 -1.9745603 -1.9732343 -1.9732343 -0.3190776 -0.3190776 -0.2243451 -0.2243451 0.2833244 0.2833244 0.3747122 0.3747122 0.4833676 0.4833676 0.5216554 0.5216554 0.5330867 0.5330867 0.5629648 0.5629648 0.6117943 0.6117943 0.7255797 0.7255797 0.9372720 0.9372720 0.9521190 0.9521190 0.9660927 0.9660927 1.1924076 1.1924076 1.3229696 1.3229696 1.3500247 1.3500247 1.5351114 1.5351114 1.6208593 1.6208593 1.6710600 1.6710600 1.7703191 1.7703191 1.8125628 1.8125628 1.9678905 1.9678905 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05011 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252492 -5.7252492 -3.2447561 -3.2447561 -3.2397048 -3.2397048 -3.2142214 -3.2142214 -1.9874919 -1.9874919 -1.9838371 -1.9838371 -1.9834204 -1.9834204 -1.9814762 -1.9814762 -1.9778287 -1.9778287 -1.9777620 -1.9777620 -1.9772570 -1.9772570 -1.9766402 -1.9766402 -1.9745602 -1.9745602 -1.9732342 -1.9732342 -0.3190193 -0.3190193 -0.2242774 -0.2242774 0.2833773 0.2833773 0.3747232 0.3747232 0.4833985 0.4833985 0.5214455 0.5214455 0.5330893 0.5330893 0.5631688 0.5631688 0.6117749 0.6117749 0.7255738 0.7255738 0.9370713 0.9370713 0.9514827 0.9514827 0.9658132 0.9658132 1.1924671 1.1924671 1.3237278 1.3237278 1.3501559 1.3501559 1.5355487 1.5355487 1.6206708 1.6206708 1.6705061 1.6705061 1.7693993 1.7693993 1.8125850 1.8125850 1.9671658 1.9671658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05066 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252490 -5.7252490 -3.2447584 -3.2447584 -3.2397045 -3.2397045 -3.2142212 -3.2142212 -1.9874904 -1.9874904 -1.9838377 -1.9838377 -1.9834183 -1.9834183 -1.9814769 -1.9814769 -1.9778294 -1.9778294 -1.9777625 -1.9777625 -1.9772569 -1.9772569 -1.9766396 -1.9766396 -1.9745602 -1.9745602 -1.9732341 -1.9732341 -0.3189604 -0.3189604 -0.2242090 -0.2242090 0.2834309 0.2834309 0.3747342 0.3747342 0.4834296 0.4834296 0.5212358 0.5212358 0.5330921 0.5330921 0.5633725 0.5633725 0.6117554 0.6117554 0.7255679 0.7255679 0.9368644 0.9368644 0.9508427 0.9508427 0.9655360 0.9655360 1.1925267 1.1925267 1.3244879 1.3244879 1.3502916 1.3502916 1.5359875 1.5359875 1.6204794 1.6204794 1.6699528 1.6699528 1.7684815 1.7684815 1.8126047 1.8126047 1.9664141 1.9664141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05121 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252488 -5.7252488 -3.2447607 -3.2447607 -3.2397043 -3.2397043 -3.2142210 -3.2142210 -1.9874889 -1.9874889 -1.9838384 -1.9838384 -1.9834163 -1.9834163 -1.9814775 -1.9814775 -1.9778301 -1.9778301 -1.9777631 -1.9777631 -1.9772567 -1.9772567 -1.9766391 -1.9766391 -1.9745601 -1.9745601 -1.9732340 -1.9732340 -0.3189008 -0.3189008 -0.2241398 -0.2241398 0.2834850 0.2834850 0.3747454 0.3747454 0.4834610 0.4834610 0.5210261 0.5210261 0.5330948 0.5330948 0.5635759 0.5635759 0.6117357 0.6117357 0.7255619 0.7255619 0.9366513 0.9366513 0.9501991 0.9501991 0.9652614 0.9652614 1.1925863 1.1925863 1.3252493 1.3252493 1.3504321 1.3504321 1.5364275 1.5364275 1.6202852 1.6202852 1.6694001 1.6694001 1.7675656 1.7675656 1.8126218 1.8126218 1.9656390 1.9656390 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05176 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252486 -5.7252486 -3.2447631 -3.2447631 -3.2397040 -3.2397040 -3.2142208 -3.2142208 -1.9874873 -1.9874873 -1.9838390 -1.9838390 -1.9834142 -1.9834142 -1.9814782 -1.9814782 -1.9778309 -1.9778309 -1.9777636 -1.9777636 -1.9772566 -1.9772566 -1.9766385 -1.9766385 -1.9745601 -1.9745601 -1.9732339 -1.9732339 -0.3188406 -0.3188406 -0.2240699 -0.2240699 0.2835397 0.2835397 0.3747565 0.3747565 0.4834928 0.4834928 0.5208166 0.5208166 0.5330975 0.5330975 0.5637788 0.5637788 0.6117159 0.6117159 0.7255558 0.7255558 0.9364317 0.9364317 0.9495520 0.9495520 0.9649895 0.9649895 1.1926460 1.1926460 1.3260116 1.3260116 1.3505779 1.3505779 1.5368687 1.5368687 1.6200882 1.6200882 1.6688484 1.6688484 1.7666517 1.7666517 1.8126363 1.8126363 1.9648439 1.9648439 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05231 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252484 -5.7252484 -3.2447654 -3.2447654 -3.2397038 -3.2397038 -3.2142206 -3.2142206 -1.9874858 -1.9874858 -1.9838397 -1.9838397 -1.9834121 -1.9834121 -1.9814788 -1.9814788 -1.9778316 -1.9778316 -1.9777641 -1.9777641 -1.9772564 -1.9772564 -1.9766379 -1.9766379 -1.9745600 -1.9745600 -1.9732338 -1.9732338 -0.3187797 -0.3187797 -0.2239992 -0.2239992 0.2835949 0.2835949 0.3747678 0.3747678 0.4835248 0.4835248 0.5206072 0.5206072 0.5331002 0.5331002 0.5639814 0.5639814 0.6116959 0.6116959 0.7255496 0.7255496 0.9362057 0.9362057 0.9489015 0.9489015 0.9647205 0.9647205 1.1927057 1.1927057 1.3267745 1.3267745 1.3507291 1.3507291 1.5373108 1.5373108 1.6198882 1.6198882 1.6682979 1.6682979 1.7657399 1.7657399 1.8126482 1.8126482 1.9640313 1.9640313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05286 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252482 -5.7252482 -3.2447678 -3.2447678 -3.2397035 -3.2397035 -3.2142204 -3.2142204 -1.9874842 -1.9874842 -1.9838403 -1.9838403 -1.9834099 -1.9834099 -1.9814795 -1.9814795 -1.9778324 -1.9778324 -1.9777647 -1.9777647 -1.9772563 -1.9772563 -1.9766374 -1.9766374 -1.9745600 -1.9745600 -1.9732337 -1.9732337 -0.3187183 -0.3187183 -0.2239278 -0.2239278 0.2836508 0.2836508 0.3747791 0.3747791 0.4835571 0.4835571 0.5203980 0.5203980 0.5331030 0.5331030 0.5641836 0.5641836 0.6116758 0.6116758 0.7255432 0.7255432 0.9359729 0.9359729 0.9482477 0.9482477 0.9644544 0.9644544 1.1927654 1.1927654 1.3275374 1.3275374 1.3508864 1.3508864 1.5377536 1.5377536 1.6196853 1.6196853 1.6677487 1.6677487 1.7648302 1.7648302 1.8126574 1.8126574 1.9632036 1.9632036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05341 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252481 -5.7252481 -3.2447702 -3.2447702 -3.2397033 -3.2397033 -3.2142202 -3.2142202 -1.9874826 -1.9874826 -1.9838410 -1.9838410 -1.9834078 -1.9834078 -1.9814802 -1.9814802 -1.9778331 -1.9778331 -1.9777652 -1.9777652 -1.9772561 -1.9772561 -1.9766368 -1.9766368 -1.9745599 -1.9745599 -1.9732335 -1.9732335 -0.3186561 -0.3186561 -0.2238556 -0.2238556 0.2837071 0.2837071 0.3747904 0.3747904 0.4835898 0.4835898 0.5201889 0.5201889 0.5331057 0.5331057 0.5643854 0.5643854 0.6116556 0.6116556 0.7255368 0.7255368 0.9357335 0.9357335 0.9475906 0.9475906 0.9641916 0.9641916 1.1928252 1.1928252 1.3282997 1.3282997 1.3510501 1.3510501 1.5381971 1.5381971 1.6194794 1.6194794 1.6672010 1.6672010 1.7639228 1.7639228 1.8126640 1.8126640 1.9623629 1.9623629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05396 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252479 -5.7252479 -3.2447726 -3.2447726 -3.2397030 -3.2397030 -3.2142200 -3.2142200 -1.9874810 -1.9874810 -1.9838417 -1.9838417 -1.9834056 -1.9834056 -1.9814809 -1.9814809 -1.9778339 -1.9778339 -1.9777658 -1.9777658 -1.9772560 -1.9772560 -1.9766362 -1.9766362 -1.9745599 -1.9745599 -1.9732334 -1.9732334 -0.3185934 -0.3185934 -0.2237827 -0.2237827 0.2837641 0.2837641 0.3748018 0.3748018 0.4836227 0.4836227 0.5199799 0.5199799 0.5331085 0.5331085 0.5645868 0.5645868 0.6116353 0.6116353 0.7255302 0.7255302 0.9354871 0.9354871 0.9469302 0.9469302 0.9639320 0.9639320 1.1928849 1.1928849 1.3290609 1.3290609 1.3512207 1.3512207 1.5386409 1.5386409 1.6192706 1.6192706 1.6666550 1.6666550 1.7630176 1.7630176 1.8126678 1.8126678 1.9615109 1.9615109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05452 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252477 -5.7252477 -3.2447751 -3.2447751 -3.2397027 -3.2397027 -3.2142197 -3.2142197 -1.9874793 -1.9874793 -1.9838424 -1.9838424 -1.9834034 -1.9834034 -1.9814816 -1.9814816 -1.9778346 -1.9778346 -1.9777663 -1.9777663 -1.9772558 -1.9772558 -1.9766356 -1.9766356 -1.9745598 -1.9745598 -1.9732333 -1.9732333 -0.3185300 -0.3185300 -0.2237090 -0.2237090 0.2838216 0.2838216 0.3748132 0.3748132 0.4836559 0.4836559 0.5197711 0.5197711 0.5331112 0.5331112 0.5647877 0.5647877 0.6116148 0.6116148 0.7255236 0.7255236 0.9352339 0.9352339 0.9462668 0.9462668 0.9636759 0.9636759 1.1929446 1.1929446 1.3298203 1.3298203 1.3513988 1.3513988 1.5390851 1.5390851 1.6190588 1.6190588 1.6661111 1.6661111 1.7621148 1.7621148 1.8126689 1.8126689 1.9606491 1.9606491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05507 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252475 -5.7252475 -3.2447776 -3.2447776 -3.2397025 -3.2397025 -3.2142195 -3.2142195 -1.9874777 -1.9874777 -1.9838430 -1.9838430 -1.9834012 -1.9834012 -1.9814822 -1.9814822 -1.9778354 -1.9778354 -1.9777669 -1.9777669 -1.9772556 -1.9772556 -1.9766350 -1.9766350 -1.9745598 -1.9745598 -1.9732332 -1.9732332 -0.3184659 -0.3184659 -0.2236346 -0.2236346 0.2838797 0.2838797 0.3748247 0.3748247 0.4836894 0.4836894 0.5195625 0.5195625 0.5331140 0.5331140 0.5649882 0.5649882 0.6115942 0.6115942 0.7255168 0.7255168 0.9349735 0.9349735 0.9456002 0.9456002 0.9634234 0.9634234 1.1930043 1.1930043 1.3305772 1.3305772 1.3515851 1.3515851 1.5395292 1.5395292 1.6188440 1.6188440 1.6655693 1.6655693 1.7612143 1.7612143 1.8126672 1.8126672 1.9597787 1.9597787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05562 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252473 -5.7252473 -3.2447801 -3.2447801 -3.2397022 -3.2397022 -3.2142193 -3.2142193 -1.9874760 -1.9874760 -1.9838437 -1.9838437 -1.9833989 -1.9833989 -1.9814829 -1.9814829 -1.9778362 -1.9778362 -1.9777675 -1.9777675 -1.9772555 -1.9772555 -1.9766344 -1.9766344 -1.9745597 -1.9745597 -1.9732331 -1.9732331 -0.3184013 -0.3184013 -0.2235595 -0.2235595 0.2839384 0.2839384 0.3748362 0.3748362 0.4837232 0.4837232 0.5193540 0.5193540 0.5331168 0.5331168 0.5651883 0.5651883 0.6115735 0.6115735 0.7255099 0.7255099 0.9347060 0.9347060 0.9449306 0.9449306 0.9631746 0.9631746 1.1930639 1.1930639 1.3313310 1.3313310 1.3517802 1.3517802 1.5399733 1.5399733 1.6186262 1.6186262 1.6650300 1.6650300 1.7603163 1.7603163 1.8126627 1.8126627 1.9589009 1.9589009 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05617 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252471 -5.7252471 -3.2447826 -3.2447826 -3.2397019 -3.2397019 -3.2142191 -3.2142191 -1.9874744 -1.9874744 -1.9838444 -1.9838444 -1.9833967 -1.9833967 -1.9814836 -1.9814836 -1.9778370 -1.9778370 -1.9777681 -1.9777681 -1.9772553 -1.9772553 -1.9766338 -1.9766338 -1.9745597 -1.9745597 -1.9732330 -1.9732330 -0.3183359 -0.3183359 -0.2234836 -0.2234836 0.2839976 0.2839976 0.3748478 0.3748478 0.4837573 0.4837573 0.5191457 0.5191457 0.5331196 0.5331196 0.5653879 0.5653879 0.6115527 0.6115527 0.7255030 0.7255030 0.9344313 0.9344313 0.9442581 0.9442581 0.9629297 0.9629297 1.1931235 1.1931235 1.3320807 1.3320807 1.3519848 1.3519848 1.5404170 1.5404170 1.6184053 1.6184053 1.6644933 1.6644933 1.7594208 1.7594208 1.8126554 1.8126554 1.9580167 1.9580167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05672 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252469 -5.7252469 -3.2447852 -3.2447852 -3.2397016 -3.2397016 -3.2142188 -3.2142188 -1.9874727 -1.9874727 -1.9838451 -1.9838451 -1.9833944 -1.9833944 -1.9814843 -1.9814843 -1.9778378 -1.9778378 -1.9777686 -1.9777686 -1.9772551 -1.9772551 -1.9766332 -1.9766332 -1.9745596 -1.9745596 -1.9732329 -1.9732329 -0.3182700 -0.3182700 -0.2234069 -0.2234069 0.2840574 0.2840574 0.3748594 0.3748594 0.4837916 0.4837916 0.5189376 0.5189376 0.5331223 0.5331223 0.5655870 0.5655870 0.6115318 0.6115318 0.7254959 0.7254959 0.9341494 0.9341494 0.9435828 0.9435828 0.9626886 0.9626886 1.1931830 1.1931830 1.3328254 1.3328254 1.3521998 1.3521998 1.5408602 1.5408602 1.6181814 1.6181814 1.6639596 1.6639596 1.7585278 1.7585278 1.8126453 1.8126453 1.9571269 1.9571269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05727 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252467 -5.7252467 -3.2447877 -3.2447877 -3.2397014 -3.2397014 -3.2142186 -3.2142186 -1.9874710 -1.9874710 -1.9838458 -1.9838458 -1.9833921 -1.9833921 -1.9814851 -1.9814851 -1.9778386 -1.9778386 -1.9777692 -1.9777692 -1.9772550 -1.9772550 -1.9766326 -1.9766326 -1.9745596 -1.9745596 -1.9732327 -1.9732327 -0.3182034 -0.3182034 -0.2233296 -0.2233296 0.2841178 0.2841178 0.3748711 0.3748711 0.4838263 0.4838263 0.5187296 0.5187296 0.5331251 0.5331251 0.5657857 0.5657857 0.6115107 0.6115107 0.7254886 0.7254886 0.9338600 0.9338600 0.9429046 0.9429046 0.9624516 0.9624516 1.1932424 1.1932424 1.3335643 1.3335643 1.3524261 1.3524261 1.5413027 1.5413027 1.6179544 1.6179544 1.6634289 1.6634289 1.7576374 1.7576374 1.8126323 1.8126323 1.9562324 1.9562324 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05782 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252465 -5.7252465 -3.2447903 -3.2447903 -3.2397011 -3.2397011 -3.2142184 -3.2142184 -1.9874692 -1.9874692 -1.9838466 -1.9838466 -1.9833897 -1.9833897 -1.9814858 -1.9814858 -1.9778394 -1.9778394 -1.9777698 -1.9777698 -1.9772548 -1.9772548 -1.9766320 -1.9766320 -1.9745595 -1.9745595 -1.9732326 -1.9732326 -0.3181362 -0.3181362 -0.2232514 -0.2232514 0.2841787 0.2841787 0.3748827 0.3748827 0.4838612 0.4838612 0.5185219 0.5185219 0.5331279 0.5331279 0.5659838 0.5659838 0.6114896 0.6114896 0.7254813 0.7254813 0.9335633 0.9335633 0.9422237 0.9422237 0.9622188 0.9622188 1.1933017 1.1933017 1.3342962 1.3342962 1.3526646 1.3526646 1.5417442 1.5417442 1.6177242 1.6177242 1.6629016 1.6629016 1.7567496 1.7567496 1.8126164 1.8126164 1.9553336 1.9553336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05837 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252463 -5.7252463 -3.2447930 -3.2447930 -3.2397008 -3.2397008 -3.2142181 -3.2142181 -1.9874675 -1.9874675 -1.9838473 -1.9838473 -1.9833874 -1.9833874 -1.9814865 -1.9814865 -1.9778402 -1.9778402 -1.9777704 -1.9777704 -1.9772546 -1.9772546 -1.9766313 -1.9766313 -1.9745594 -1.9745594 -1.9732325 -1.9732325 -0.3180683 -0.3180683 -0.2231726 -0.2231726 0.2842402 0.2842402 0.3748944 0.3748944 0.4838964 0.4838964 0.5183143 0.5183143 0.5331307 0.5331307 0.5661815 0.5661815 0.6114683 0.6114683 0.7254738 0.7254738 0.9332591 0.9332591 0.9415401 0.9415401 0.9619902 0.9619902 1.1933610 1.1933610 1.3350201 1.3350201 1.3529164 1.3529164 1.5421845 1.5421845 1.6174910 1.6174910 1.6623780 1.6623780 1.7558646 1.7558646 1.8125975 1.8125975 1.9544314 1.9544314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05892 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252461 -5.7252461 -3.2447956 -3.2447956 -3.2397005 -3.2397005 -3.2142179 -3.2142179 -1.9874657 -1.9874657 -1.9838480 -1.9838480 -1.9833850 -1.9833850 -1.9814872 -1.9814872 -1.9778410 -1.9778410 -1.9777710 -1.9777710 -1.9772544 -1.9772544 -1.9766307 -1.9766307 -1.9745594 -1.9745594 -1.9732324 -1.9732324 -0.3179998 -0.3179998 -0.2230930 -0.2230930 0.2843022 0.2843022 0.3749062 0.3749062 0.4839319 0.4839319 0.5181069 0.5181069 0.5331335 0.5331335 0.5663786 0.5663786 0.6114470 0.6114470 0.7254662 0.7254662 0.9329474 0.9329474 0.9408539 0.9408539 0.9617659 0.9617659 1.1934201 1.1934201 1.3357346 1.3357346 1.3531826 1.3531826 1.5426235 1.5426235 1.6172546 1.6172546 1.6618582 1.6618582 1.7549823 1.7549823 1.8125757 1.8125757 1.9535260 1.9535260 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05947 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252459 -5.7252459 -3.2447983 -3.2447983 -3.2397002 -3.2397002 -3.2142177 -3.2142177 -1.9874639 -1.9874639 -1.9838487 -1.9838487 -1.9833826 -1.9833826 -1.9814880 -1.9814880 -1.9778419 -1.9778419 -1.9777716 -1.9777716 -1.9772543 -1.9772543 -1.9766300 -1.9766300 -1.9745593 -1.9745593 -1.9732322 -1.9732322 -0.3179306 -0.3179306 -0.2230126 -0.2230126 0.2843648 0.2843648 0.3749179 0.3749179 0.4839677 0.4839677 0.5178997 0.5178997 0.5331363 0.5331363 0.5665751 0.5665751 0.6114255 0.6114255 0.7254585 0.7254585 0.9326281 0.9326281 0.9401651 0.9401651 0.9615459 0.9615459 1.1934791 1.1934791 1.3364387 1.3364387 1.3534643 1.3534643 1.5430608 1.5430608 1.6170151 1.6170151 1.6613426 1.6613426 1.7541027 1.7541027 1.8125510 1.8125510 1.9526182 1.9526182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06002 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252457 -5.7252457 -3.2448010 -3.2448010 -3.2396999 -3.2396999 -3.2142174 -3.2142174 -1.9874621 -1.9874621 -1.9838495 -1.9838495 -1.9833802 -1.9833802 -1.9814887 -1.9814887 -1.9778427 -1.9778427 -1.9777722 -1.9777722 -1.9772541 -1.9772541 -1.9766294 -1.9766294 -1.9745593 -1.9745593 -1.9732321 -1.9732321 -0.3178608 -0.3178608 -0.2229315 -0.2229315 0.2844280 0.2844280 0.3749297 0.3749297 0.4840037 0.4840037 0.5176927 0.5176927 0.5331390 0.5331390 0.5667712 0.5667712 0.6114040 0.6114040 0.7254507 0.7254507 0.9323013 0.9323013 0.9394739 0.9394739 0.9613304 0.9613304 1.1935380 1.1935380 1.3371309 1.3371309 1.3537629 1.3537629 1.5434962 1.5434962 1.6167724 1.6167724 1.6608314 1.6608314 1.7532260 1.7532260 1.8125232 1.8125232 1.9517081 1.9517081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06057 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252455 -5.7252455 -3.2448043 -3.2448043 -3.2396997 -3.2396997 -3.2142172 -3.2142172 -1.9874662 -1.9874662 -1.9838601 -1.9838601 -1.9834065 -1.9834065 -1.9814980 -1.9814980 -1.9778437 -1.9778437 -1.9778003 -1.9778003 -1.9772550 -1.9772550 -1.9766323 -1.9766323 -1.9745616 -1.9745616 -1.9732324 -1.9732324 -0.3177904 -0.3177904 -0.2228497 -0.2228497 0.2844916 0.2844916 0.3749415 0.3749415 0.4840361 0.4840361 0.5174837 0.5174837 0.5331398 0.5331398 0.5669657 0.5669657 0.6113802 0.6113802 0.7254418 0.7254418 0.9319666 0.9319666 0.9387797 0.9387797 0.9611185 0.9611185 1.1935967 1.1935967 1.3378097 1.3378097 1.3540782 1.3540782 1.5439246 1.5439246 1.6165248 1.6165248 1.6603248 1.6603248 1.7523459 1.7523459 1.8124921 1.8124921 1.9507791 1.9507791 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06112 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252452 -5.7252452 -3.2448071 -3.2448071 -3.2396994 -3.2396994 -3.2142169 -3.2142169 -1.9874644 -1.9874644 -1.9838609 -1.9838609 -1.9834041 -1.9834041 -1.9814988 -1.9814988 -1.9778445 -1.9778445 -1.9778010 -1.9778010 -1.9772548 -1.9772548 -1.9766316 -1.9766316 -1.9745615 -1.9745615 -1.9732322 -1.9732322 -0.3177194 -0.3177194 -0.2227671 -0.2227671 0.2845559 0.2845559 0.3749533 0.3749533 0.4840727 0.4840727 0.5172771 0.5172771 0.5331425 0.5331425 0.5671606 0.5671606 0.6113584 0.6113584 0.7254337 0.7254337 0.9316247 0.9316247 0.9380837 0.9380837 0.9609120 0.9609120 1.1936553 1.1936553 1.3384741 1.3384741 1.3544144 1.3544144 1.5443555 1.5443555 1.6162757 1.6162757 1.6598232 1.6598232 1.7514750 1.7514750 1.8124583 1.8124583 1.9498659 1.9498659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06167 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252450 -5.7252450 -3.2448098 -3.2448098 -3.2396991 -3.2396991 -3.2142167 -3.2142167 -1.9874625 -1.9874625 -1.9838617 -1.9838617 -1.9834016 -1.9834016 -1.9814996 -1.9814996 -1.9778454 -1.9778454 -1.9778017 -1.9778017 -1.9772546 -1.9772546 -1.9766310 -1.9766310 -1.9745615 -1.9745615 -1.9732321 -1.9732321 -0.3176477 -0.3176477 -0.2226838 -0.2226838 0.2846207 0.2846207 0.3749652 0.3749652 0.4841095 0.4841095 0.5170707 0.5170707 0.5331453 0.5331453 0.5673549 0.5673549 0.6113367 0.6113367 0.7254255 0.7254255 0.9312752 0.9312752 0.9373854 0.9373854 0.9607100 0.9607100 1.1937137 1.1937137 1.3391225 1.3391225 1.3547713 1.3547713 1.5447838 1.5447838 1.6160234 1.6160234 1.6593270 1.6593270 1.7506071 1.7506071 1.8124215 1.8124215 1.9489515 1.9489515 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06222 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252448 -5.7252448 -3.2448126 -3.2448126 -3.2396988 -3.2396988 -3.2142164 -3.2142164 -1.9874607 -1.9874607 -1.9838625 -1.9838625 -1.9833992 -1.9833992 -1.9815004 -1.9815004 -1.9778462 -1.9778462 -1.9778024 -1.9778024 -1.9772544 -1.9772544 -1.9766303 -1.9766303 -1.9745614 -1.9745614 -1.9732320 -1.9732320 -0.3175753 -0.3175753 -0.2225997 -0.2225997 0.2846862 0.2846862 0.3749771 0.3749771 0.4841467 0.4841467 0.5168646 0.5168646 0.5331481 0.5331481 0.5675486 0.5675486 0.6113148 0.6113148 0.7254172 0.7254172 0.9309182 0.9309182 0.9366848 0.9366848 0.9605127 0.9605127 1.1937719 1.1937719 1.3397535 1.3397535 1.3551504 1.3551504 1.5452092 1.5452092 1.6157678 1.6157678 1.6588362 1.6588362 1.7497422 1.7497422 1.8123816 1.8123816 1.9480363 1.9480363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06278 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252446 -5.7252446 -3.2448154 -3.2448154 -3.2396985 -3.2396985 -3.2142162 -3.2142162 -1.9874588 -1.9874588 -1.9838633 -1.9838633 -1.9833967 -1.9833967 -1.9815011 -1.9815011 -1.9778471 -1.9778471 -1.9778032 -1.9778032 -1.9772543 -1.9772543 -1.9766296 -1.9766296 -1.9745613 -1.9745613 -1.9732318 -1.9732318 -0.3175024 -0.3175024 -0.2225149 -0.2225149 0.2847521 0.2847521 0.3749889 0.3749889 0.4841840 0.4841840 0.5166586 0.5166586 0.5331509 0.5331509 0.5677418 0.5677418 0.6112928 0.6112928 0.7254087 0.7254087 0.9305537 0.9305537 0.9359821 0.9359821 0.9603199 0.9603199 1.1938299 1.1938299 1.3403658 1.3403658 1.3555527 1.3555527 1.5456314 1.5456314 1.6155091 1.6155091 1.6583513 1.6583513 1.7488803 1.7488803 1.8123386 1.8123386 1.9471204 1.9471204 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06333 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252444 -5.7252444 -3.2448183 -3.2448183 -3.2396982 -3.2396982 -3.2142159 -3.2142159 -1.9874569 -1.9874569 -1.9838641 -1.9838641 -1.9833942 -1.9833942 -1.9815019 -1.9815019 -1.9778480 -1.9778480 -1.9778039 -1.9778039 -1.9772541 -1.9772541 -1.9766289 -1.9766289 -1.9745613 -1.9745613 -1.9732317 -1.9732317 -0.3174288 -0.3174288 -0.2224294 -0.2224294 0.2848187 0.2848187 0.3750008 0.3750008 0.4842217 0.4842217 0.5164529 0.5164529 0.5331536 0.5331536 0.5679343 0.5679343 0.6112708 0.6112708 0.7254001 0.7254001 0.9301817 0.9301817 0.9352773 0.9352773 0.9601317 0.9601317 1.1938878 1.1938878 1.3409581 1.3409581 1.3559795 1.3559795 1.5460501 1.5460501 1.6152470 1.6152470 1.6578725 1.6578725 1.7480216 1.7480216 1.8122925 1.8122925 1.9462042 1.9462042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06388 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252442 -5.7252442 -3.2448211 -3.2448211 -3.2396978 -3.2396978 -3.2142157 -3.2142157 -1.9874550 -1.9874550 -1.9838649 -1.9838649 -1.9833917 -1.9833917 -1.9815027 -1.9815027 -1.9778489 -1.9778489 -1.9778046 -1.9778046 -1.9772539 -1.9772539 -1.9766283 -1.9766283 -1.9745612 -1.9745612 -1.9732316 -1.9732316 -0.3173545 -0.3173545 -0.2223431 -0.2223431 0.2848858 0.2848858 0.3750127 0.3750127 0.4842596 0.4842596 0.5162474 0.5162474 0.5331564 0.5331564 0.5681261 0.5681261 0.6112488 0.6112488 0.7253913 0.7253913 0.9298022 0.9298022 0.9345704 0.9345704 0.9599482 0.9599482 1.1939454 1.1939454 1.3415296 1.3415296 1.3564318 1.3564318 1.5464651 1.5464651 1.6149817 1.6149817 1.6574002 1.6574002 1.7471659 1.7471659 1.8122433 1.8122433 1.9452878 1.9452878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06443 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252439 -5.7252439 -3.2448240 -3.2448240 -3.2396975 -3.2396975 -3.2142154 -3.2142154 -1.9874531 -1.9874531 -1.9838657 -1.9838657 -1.9833891 -1.9833891 -1.9815035 -1.9815035 -1.9778498 -1.9778498 -1.9778053 -1.9778053 -1.9772537 -1.9772537 -1.9766276 -1.9766276 -1.9745612 -1.9745612 -1.9732314 -1.9732314 -0.3172796 -0.3172796 -0.2222561 -0.2222561 0.2849534 0.2849534 0.3750246 0.3750246 0.4842978 0.4842978 0.5160422 0.5160422 0.5331592 0.5331592 0.5683174 0.5683174 0.6112266 0.6112266 0.7253824 0.7253824 0.9294153 0.9294153 0.9338615 0.9338615 0.9597692 0.9597692 1.1940028 1.1940028 1.3420791 1.3420791 1.3569103 1.3569103 1.5468761 1.5468761 1.6147131 1.6147131 1.6569347 1.6569347 1.7463134 1.7463134 1.8121910 1.8121910 1.9443713 1.9443713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06498 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252437 -5.7252437 -3.2448269 -3.2448269 -3.2396972 -3.2396972 -3.2142151 -3.2142151 -1.9874512 -1.9874512 -1.9838665 -1.9838665 -1.9833866 -1.9833866 -1.9815044 -1.9815044 -1.9778507 -1.9778507 -1.9778061 -1.9778061 -1.9772535 -1.9772535 -1.9766269 -1.9766269 -1.9745611 -1.9745611 -1.9732313 -1.9732313 -0.3172041 -0.3172041 -0.2221683 -0.2221683 0.2850216 0.2850216 0.3750365 0.3750365 0.4843362 0.4843362 0.5158372 0.5158372 0.5331619 0.5331619 0.5685079 0.5685079 0.6112045 0.6112045 0.7253734 0.7253734 0.9290210 0.9290210 0.9331506 0.9331506 0.9595949 0.9595949 1.1940600 1.1940600 1.3426062 1.3426062 1.3574156 1.3574156 1.5472828 1.5472828 1.6144413 1.6144413 1.6564763 1.6564763 1.7454642 1.7454642 1.8121355 1.8121355 1.9434551 1.9434551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06553 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252435 -5.7252435 -3.2448299 -3.2448299 -3.2396969 -3.2396969 -3.2142149 -3.2142149 -1.9874492 -1.9874492 -1.9838674 -1.9838674 -1.9833840 -1.9833840 -1.9815052 -1.9815052 -1.9778516 -1.9778516 -1.9778068 -1.9778068 -1.9772533 -1.9772533 -1.9766262 -1.9766262 -1.9745610 -1.9745610 -1.9732312 -1.9732312 -0.3171280 -0.3171280 -0.2220798 -0.2220798 0.2850904 0.2850904 0.3750484 0.3750484 0.4843749 0.4843749 0.5156324 0.5156324 0.5331646 0.5331646 0.5686979 0.5686979 0.6111822 0.6111822 0.7253642 0.7253642 0.9286195 0.9286195 0.9324379 0.9324379 0.9594251 0.9594251 1.1941169 1.1941169 1.3431104 1.3431104 1.3579480 1.3579480 1.5476848 1.5476848 1.6141661 1.6141661 1.6560253 1.6560253 1.7446181 1.7446181 1.8120769 1.8120769 1.9425392 1.9425392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06608 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252432 -5.7252432 -3.2448328 -3.2448328 -3.2396966 -3.2396966 -3.2142146 -3.2142146 -1.9874472 -1.9874472 -1.9838682 -1.9838682 -1.9833814 -1.9833814 -1.9815060 -1.9815060 -1.9778525 -1.9778525 -1.9778075 -1.9778075 -1.9772531 -1.9772531 -1.9766255 -1.9766255 -1.9745610 -1.9745610 -1.9732310 -1.9732310 -0.3170512 -0.3170512 -0.2219905 -0.2219905 0.2851597 0.2851597 0.3750603 0.3750603 0.4844138 0.4844138 0.5154279 0.5154279 0.5331674 0.5331674 0.5688871 0.5688871 0.6111599 0.6111599 0.7253549 0.7253549 0.9282107 0.9282107 0.9317234 0.9317234 0.9592598 0.9592598 1.1941736 1.1941736 1.3435915 1.3435915 1.3585077 1.3585077 1.5480818 1.5480818 1.6138876 1.6138876 1.6555820 1.6555820 1.7437753 1.7437753 1.8120150 1.8120150 1.9416238 1.9416238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06663 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252430 -5.7252430 -3.2448358 -3.2448358 -3.2396963 -3.2396963 -3.2142143 -3.2142143 -1.9874453 -1.9874453 -1.9838690 -1.9838690 -1.9833787 -1.9833787 -1.9815068 -1.9815068 -1.9778534 -1.9778534 -1.9778083 -1.9778083 -1.9772529 -1.9772529 -1.9766248 -1.9766248 -1.9745609 -1.9745609 -1.9732309 -1.9732309 -0.3169738 -0.3169738 -0.2219005 -0.2219005 0.2852296 0.2852296 0.3750722 0.3750722 0.4844530 0.4844530 0.5152236 0.5152236 0.5331701 0.5331701 0.5690756 0.5690756 0.6111376 0.6111376 0.7253454 0.7253454 0.9277948 0.9277948 0.9310071 0.9310071 0.9590990 0.9590990 1.1942301 1.1942301 1.3440497 1.3440497 1.3590945 1.3590945 1.5484736 1.5484736 1.6136058 1.6136058 1.6551469 1.6551469 1.7429359 1.7429359 1.8119500 1.8119500 1.9407090 1.9407090 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06718 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252428 -5.7252428 -3.2448388 -3.2448388 -3.2396959 -3.2396959 -3.2142141 -3.2142141 -1.9874433 -1.9874433 -1.9838699 -1.9838699 -1.9833761 -1.9833761 -1.9815077 -1.9815077 -1.9778543 -1.9778543 -1.9778090 -1.9778090 -1.9772527 -1.9772527 -1.9766240 -1.9766240 -1.9745608 -1.9745608 -1.9732307 -1.9732307 -0.3168957 -0.3168957 -0.2218098 -0.2218098 0.2853000 0.2853000 0.3750840 0.3750840 0.4844925 0.4844925 0.5150196 0.5150196 0.5331728 0.5331728 0.5692634 0.5692634 0.6111153 0.6111153 0.7253358 0.7253358 0.9273718 0.9273718 0.9302891 0.9302891 0.9589427 0.9589427 1.1942862 1.1942862 1.3444854 1.3444854 1.3597078 1.3597078 1.5488597 1.5488597 1.6133207 1.6133207 1.6547202 1.6547202 1.7420997 1.7420997 1.8118818 1.8118818 1.9397950 1.9397950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06773 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252425 -5.7252425 -3.2448418 -3.2448418 -3.2396956 -3.2396956 -3.2142138 -3.2142138 -1.9874412 -1.9874412 -1.9838707 -1.9838707 -1.9833734 -1.9833734 -1.9815085 -1.9815085 -1.9778552 -1.9778552 -1.9778098 -1.9778098 -1.9772525 -1.9772525 -1.9766233 -1.9766233 -1.9745608 -1.9745608 -1.9732306 -1.9732306 -0.3168170 -0.3168170 -0.2217183 -0.2217183 0.2853710 0.2853710 0.3750959 0.3750959 0.4845321 0.4845321 0.5148159 0.5148159 0.5331755 0.5331755 0.5694505 0.5694505 0.6110929 0.6110929 0.7253260 0.7253260 0.9269418 0.9269418 0.9295694 0.9295694 0.9587908 0.9587908 1.1943421 1.1943421 1.3448990 1.3448990 1.3603471 1.3603471 1.5492399 1.5492399 1.6130323 1.6130323 1.6543023 1.6543023 1.7412670 1.7412670 1.8118103 1.8118103 1.9388819 1.9388819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06828 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252422 -5.7252422 -3.2448446 -3.2448446 -3.2396949 -3.2396949 -3.2142123 -3.2142123 -1.9874316 -1.9874316 -1.9838693 -1.9838693 -1.9833670 -1.9833670 -1.9815049 -1.9815049 -1.9778508 -1.9778508 -1.9778021 -1.9778021 -1.9772239 -1.9772239 -1.9766201 -1.9766201 -1.9745376 -1.9745376 -1.9732278 -1.9732278 -0.3167376 -0.3167376 -0.2216261 -0.2216261 0.2854441 0.2854441 0.3751078 0.3751078 0.4845727 0.4845727 0.5146127 0.5146127 0.5331798 0.5331798 0.5696383 0.5696383 0.6110730 0.6110730 0.7253285 0.7253285 0.9265055 0.9265055 0.9288488 0.9288488 0.9586435 0.9586435 1.1943983 1.1943983 1.3452915 1.3452915 1.3610123 1.3610123 1.5496141 1.5496141 1.6127430 1.6127430 1.6538944 1.6538944 1.7404376 1.7404376 1.8117379 1.8117379 1.9379702 1.9379702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06883 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252420 -5.7252420 -3.2448476 -3.2448476 -3.2396945 -3.2396945 -3.2142121 -3.2142121 -1.9874296 -1.9874296 -1.9838701 -1.9838701 -1.9833643 -1.9833643 -1.9815057 -1.9815057 -1.9778517 -1.9778517 -1.9778029 -1.9778029 -1.9772238 -1.9772238 -1.9766194 -1.9766194 -1.9745375 -1.9745375 -1.9732277 -1.9732277 -0.3166576 -0.3166576 -0.2215331 -0.2215331 0.2855162 0.2855162 0.3751197 0.3751197 0.4846129 0.4846129 0.5144095 0.5144095 0.5331824 0.5331824 0.5698240 0.5698240 0.6110506 0.6110506 0.7253184 0.7253184 0.9260618 0.9260618 0.9281260 0.9281260 0.9585003 0.9585003 1.1944536 1.1944536 1.3456637 1.3456637 1.3617008 1.3617008 1.5499814 1.5499814 1.6124479 1.6124479 1.6534952 1.6534952 1.7396116 1.7396116 1.8116600 1.8116600 1.9370592 1.9370592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06938 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252418 -5.7252418 -3.2448507 -3.2448507 -3.2396942 -3.2396942 -3.2142118 -3.2142118 -1.9874275 -1.9874275 -1.9838710 -1.9838710 -1.9833616 -1.9833616 -1.9815065 -1.9815065 -1.9778526 -1.9778526 -1.9778036 -1.9778036 -1.9772236 -1.9772236 -1.9766187 -1.9766187 -1.9745375 -1.9745375 -1.9732275 -1.9732275 -0.3165770 -0.3165770 -0.2214394 -0.2214394 0.2855888 0.2855888 0.3751315 0.3751315 0.4846533 0.4846533 0.5142065 0.5142065 0.5331851 0.5331851 0.5700088 0.5700088 0.6110281 0.6110281 0.7253082 0.7253082 0.9256114 0.9256114 0.9274017 0.9274017 0.9583613 0.9583613 1.1945086 1.1945086 1.3460167 1.3460167 1.3624122 1.3624122 1.5503417 1.5503417 1.6121495 1.6121495 1.6531059 1.6531059 1.7387892 1.7387892 1.8115788 1.8115788 1.9361494 1.9361494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06993 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252415 -5.7252415 -3.2448538 -3.2448538 -3.2396938 -3.2396938 -3.2142115 -3.2142115 -1.9874254 -1.9874254 -1.9838719 -1.9838719 -1.9833588 -1.9833588 -1.9815074 -1.9815074 -1.9778536 -1.9778536 -1.9778044 -1.9778044 -1.9772234 -1.9772234 -1.9766179 -1.9766179 -1.9745375 -1.9745375 -1.9732274 -1.9732274 -0.3164958 -0.3164958 -0.2213450 -0.2213450 0.2856620 0.2856620 0.3751432 0.3751432 0.4846939 0.4846939 0.5140038 0.5140038 0.5331877 0.5331877 0.5701929 0.5701929 0.6110057 0.6110057 0.7252977 0.7252977 0.9251544 0.9251544 0.9266760 0.9266760 0.9582265 0.9582265 1.1945633 1.1945633 1.3463515 1.3463515 1.3631454 1.3631454 1.5506946 1.5506946 1.6118477 1.6118477 1.6527268 1.6527268 1.7379701 1.7379701 1.8114943 1.8114943 1.9352408 1.9352408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07048 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252413 -5.7252413 -3.2448570 -3.2448570 -3.2396935 -3.2396935 -3.2142112 -3.2142112 -1.9874234 -1.9874234 -1.9838727 -1.9838727 -1.9833561 -1.9833561 -1.9815082 -1.9815082 -1.9778545 -1.9778545 -1.9778051 -1.9778051 -1.9772233 -1.9772233 -1.9766172 -1.9766172 -1.9745374 -1.9745374 -1.9732273 -1.9732273 -0.3164139 -0.3164139 -0.2212498 -0.2212498 0.2857358 0.2857358 0.3751550 0.3751550 0.4847349 0.4847349 0.5138014 0.5138014 0.5331904 0.5331904 0.5703762 0.5703762 0.6109832 0.6109832 0.7252872 0.7252872 0.9246908 0.9246908 0.9259489 0.9259489 0.9580957 0.9580957 1.1946177 1.1946177 1.3466695 1.3466695 1.3638991 1.3638991 1.5510398 1.5510398 1.6115425 1.6115425 1.6523584 1.6523584 1.7371546 1.7371546 1.8114065 1.8114065 1.9343337 1.9343337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07104 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252410 -5.7252410 -3.2448601 -3.2448601 -3.2396932 -3.2396932 -3.2142109 -3.2142109 -1.9874213 -1.9874213 -1.9838736 -1.9838736 -1.9833533 -1.9833533 -1.9815091 -1.9815091 -1.9778554 -1.9778554 -1.9778059 -1.9778059 -1.9772231 -1.9772231 -1.9766164 -1.9766164 -1.9745374 -1.9745374 -1.9732271 -1.9732271 -0.3163314 -0.3163314 -0.2211538 -0.2211538 0.2858101 0.2858101 0.3751667 0.3751667 0.4847760 0.4847760 0.5135992 0.5135992 0.5331930 0.5331930 0.5705587 0.5705587 0.6109607 0.6109607 0.7252764 0.7252764 0.9242209 0.9242209 0.9252205 0.9252205 0.9579691 0.9579691 1.1946717 1.1946717 1.3469718 1.3469718 1.3646721 1.3646721 1.5513770 1.5513770 1.6112340 1.6112340 1.6520009 1.6520009 1.7363426 1.7363426 1.8113155 1.8113155 1.9334280 1.9334280 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07159 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252408 -5.7252408 -3.2448633 -3.2448633 -3.2396928 -3.2396928 -3.2142107 -3.2142107 -1.9874192 -1.9874192 -1.9838745 -1.9838745 -1.9833505 -1.9833505 -1.9815099 -1.9815099 -1.9778564 -1.9778564 -1.9778067 -1.9778067 -1.9772229 -1.9772229 -1.9766156 -1.9766156 -1.9745374 -1.9745374 -1.9732270 -1.9732270 -0.3162483 -0.3162483 -0.2210572 -0.2210572 0.2858849 0.2858849 0.3751784 0.3751784 0.4848174 0.4848174 0.5133973 0.5133973 0.5331956 0.5331956 0.5707404 0.5707404 0.6109383 0.6109383 0.7252655 0.7252655 0.9237446 0.9237446 0.9244908 0.9244908 0.9578464 0.9578464 1.1947254 1.1947254 1.3472594 1.3472594 1.3654631 1.3654631 1.5517057 1.5517057 1.6109222 1.6109222 1.6516549 1.6516549 1.7355342 1.7355342 1.8112211 1.8112211 1.9325238 1.9325238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07214 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252405 -5.7252405 -3.2448665 -3.2448665 -3.2396925 -3.2396925 -3.2142104 -3.2142104 -1.9874170 -1.9874170 -1.9838754 -1.9838754 -1.9833476 -1.9833476 -1.9815108 -1.9815108 -1.9778573 -1.9778573 -1.9778074 -1.9778074 -1.9772227 -1.9772227 -1.9766149 -1.9766149 -1.9745373 -1.9745373 -1.9732268 -1.9732268 -0.3161645 -0.3161645 -0.2209598 -0.2209598 0.2859603 0.2859603 0.3751901 0.3751901 0.4848590 0.4848590 0.5131957 0.5131957 0.5331982 0.5331982 0.5709212 0.5709212 0.6109158 0.6109158 0.7252545 0.7252545 0.9232622 0.9232622 0.9237598 0.9237598 0.9577275 0.9577275 1.1947788 1.1947788 1.3475337 1.3475337 1.3662709 1.3662709 1.5520256 1.5520256 1.6106070 1.6106070 1.6513207 1.6513207 1.7347294 1.7347294 1.8111234 1.8111234 1.9316213 1.9316213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07269 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252403 -5.7252403 -3.2448698 -3.2448698 -3.2396921 -3.2396921 -3.2142101 -3.2142101 -1.9874149 -1.9874149 -1.9838763 -1.9838763 -1.9833448 -1.9833448 -1.9815117 -1.9815117 -1.9778583 -1.9778583 -1.9778082 -1.9778082 -1.9772226 -1.9772226 -1.9766141 -1.9766141 -1.9745373 -1.9745373 -1.9732267 -1.9732267 -0.3160801 -0.3160801 -0.2208616 -0.2208616 0.2860362 0.2860362 0.3752017 0.3752017 0.4849008 0.4849008 0.5129944 0.5129944 0.5332008 0.5332008 0.5711012 0.5711012 0.6108933 0.6108933 0.7252432 0.7252432 0.9227738 0.9227738 0.9230277 0.9230277 0.9576125 0.9576125 1.1948318 1.1948318 1.3477957 1.3477957 1.3670943 1.3670943 1.5523364 1.5523364 1.6102885 1.6102885 1.6509986 1.6509986 1.7339281 1.7339281 1.8110224 1.8110224 1.9307204 1.9307204 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07324 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252400 -5.7252400 -3.2448730 -3.2448730 -3.2396918 -3.2396918 -3.2142098 -3.2142098 -1.9874127 -1.9874127 -1.9838772 -1.9838772 -1.9833419 -1.9833419 -1.9815125 -1.9815125 -1.9778593 -1.9778593 -1.9778090 -1.9778090 -1.9772224 -1.9772224 -1.9766133 -1.9766133 -1.9745372 -1.9745372 -1.9732265 -1.9732265 -0.3159951 -0.3159951 -0.2207627 -0.2207627 0.2861127 0.2861127 0.3752133 0.3752133 0.4849429 0.4849429 0.5127934 0.5127934 0.5332033 0.5332033 0.5712804 0.5712804 0.6108709 0.6108709 0.7252318 0.7252318 0.9222793 0.9222793 0.9222945 0.9222945 0.9575013 0.9575013 1.1948844 1.1948844 1.3480463 1.3480463 1.3679323 1.3679323 1.5526375 1.5526375 1.6099667 1.6099667 1.6506891 1.6506891 1.7331305 1.7331305 1.8109181 1.8109181 1.9298213 1.9298213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07379 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252398 -5.7252398 -3.2448763 -3.2448763 -3.2396914 -3.2396914 -3.2142095 -3.2142095 -1.9874106 -1.9874106 -1.9838781 -1.9838781 -1.9833390 -1.9833390 -1.9815134 -1.9815134 -1.9778602 -1.9778602 -1.9778098 -1.9778098 -1.9772222 -1.9772222 -1.9766125 -1.9766125 -1.9745372 -1.9745372 -1.9732264 -1.9732264 -0.3159094 -0.3159094 -0.2206631 -0.2206631 0.2861897 0.2861897 0.3752248 0.3752248 0.4849852 0.4849852 0.5125926 0.5125926 0.5332058 0.5332058 0.5714587 0.5714587 0.6108485 0.6108485 0.7252202 0.7252202 0.9215602 0.9215602 0.9217790 0.9217790 0.9573937 0.9573937 1.1949367 1.1949367 1.3482866 1.3482866 1.3687837 1.3687837 1.5529287 1.5529287 1.6096416 1.6096416 1.6503925 1.6503925 1.7323365 1.7323365 1.8108104 1.8108104 1.9289240 1.9289240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07434 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252395 -5.7252395 -3.2448796 -3.2448796 -3.2396910 -3.2396910 -3.2142092 -3.2142092 -1.9874084 -1.9874084 -1.9838790 -1.9838790 -1.9833361 -1.9833361 -1.9815143 -1.9815143 -1.9778612 -1.9778612 -1.9778106 -1.9778106 -1.9772220 -1.9772220 -1.9766117 -1.9766117 -1.9745372 -1.9745372 -1.9732262 -1.9732262 -0.3158231 -0.3158231 -0.2205628 -0.2205628 0.2862673 0.2862673 0.3752363 0.3752363 0.4850277 0.4850277 0.5123922 0.5123922 0.5332084 0.5332084 0.5716361 0.5716361 0.6108261 0.6108261 0.7252084 0.7252084 0.9208249 0.9208249 0.9212730 0.9212730 0.9572896 0.9572896 1.1949886 1.1949886 1.3485174 1.3485174 1.3696477 1.3696477 1.5532097 1.5532097 1.6093131 1.6093131 1.6501092 1.6501092 1.7315461 1.7315461 1.8106994 1.8106994 1.9280286 1.9280286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07489 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252393 -5.7252393 -3.2448829 -3.2448829 -3.2396907 -3.2396907 -3.2142089 -3.2142089 -1.9874062 -1.9874062 -1.9838799 -1.9838799 -1.9833332 -1.9833332 -1.9815152 -1.9815152 -1.9778622 -1.9778622 -1.9778114 -1.9778114 -1.9772218 -1.9772218 -1.9766109 -1.9766109 -1.9745371 -1.9745371 -1.9732261 -1.9732261 -0.3157362 -0.3157362 -0.2204617 -0.2204617 0.2863454 0.2863454 0.3752477 0.3752477 0.4850704 0.4850704 0.5121920 0.5121920 0.5332109 0.5332109 0.5718126 0.5718126 0.6108038 0.6108038 0.7251965 0.7251965 0.9200887 0.9200887 0.9207614 0.9207614 0.9571891 0.9571891 1.1950401 1.1950401 1.3487397 1.3487397 1.3705234 1.3705234 1.5534799 1.5534799 1.6089813 1.6089813 1.6498397 1.6498397 1.7307594 1.7307594 1.8105851 1.8105851 1.9271352 1.9271352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07544 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252390 -5.7252390 -3.2448863 -3.2448863 -3.2396903 -3.2396903 -3.2142086 -3.2142086 -1.9874040 -1.9874040 -1.9838809 -1.9838809 -1.9833302 -1.9833302 -1.9815161 -1.9815161 -1.9778632 -1.9778632 -1.9778122 -1.9778122 -1.9772216 -1.9772216 -1.9766101 -1.9766101 -1.9745371 -1.9745371 -1.9732259 -1.9732259 -0.3156486 -0.3156486 -0.2203598 -0.2203598 0.2864241 0.2864241 0.3752591 0.3752591 0.4851134 0.4851134 0.5119922 0.5119922 0.5332133 0.5332133 0.5719882 0.5719882 0.6107815 0.6107815 0.7251844 0.7251844 0.9193515 0.9193515 0.9202443 0.9202443 0.9570920 0.9570920 1.1950912 1.1950912 1.3489540 1.3489540 1.3714098 1.3714098 1.5537390 1.5537390 1.6086463 1.6086463 1.6495843 1.6495843 1.7299765 1.7299765 1.8104673 1.8104673 1.9262437 1.9262437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07599 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252387 -5.7252387 -3.2448896 -3.2448896 -3.2396900 -3.2396900 -3.2142083 -3.2142083 -1.9874017 -1.9874017 -1.9838818 -1.9838818 -1.9833273 -1.9833273 -1.9815170 -1.9815170 -1.9778642 -1.9778642 -1.9778130 -1.9778130 -1.9772214 -1.9772214 -1.9766093 -1.9766093 -1.9745370 -1.9745370 -1.9732257 -1.9732257 -0.3155604 -0.3155604 -0.2202572 -0.2202572 0.2865033 0.2865033 0.3752704 0.3752704 0.4851565 0.4851565 0.5117926 0.5117926 0.5332158 0.5332158 0.5721628 0.5721628 0.6107592 0.6107592 0.7251721 0.7251721 0.9186134 0.9186134 0.9197218 0.9197218 0.9569983 0.9569983 1.1951419 1.1951419 1.3491612 1.3491612 1.3723063 1.3723063 1.5539868 1.5539868 1.6083079 1.6083079 1.6493433 1.6493433 1.7291972 1.7291972 1.8103462 1.8103462 1.9253543 1.9253543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07654 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252385 -5.7252385 -3.2448930 -3.2448930 -3.2396896 -3.2396896 -3.2142080 -3.2142080 -1.9873995 -1.9873995 -1.9838827 -1.9838827 -1.9833243 -1.9833243 -1.9815179 -1.9815179 -1.9778652 -1.9778652 -1.9778138 -1.9778138 -1.9772212 -1.9772212 -1.9766085 -1.9766085 -1.9745370 -1.9745370 -1.9732256 -1.9732256 -0.3154716 -0.3154716 -0.2201539 -0.2201539 0.2865830 0.2865830 0.3752817 0.3752817 0.4851999 0.4851999 0.5115934 0.5115934 0.5332182 0.5332182 0.5723365 0.5723365 0.6107370 0.6107370 0.7251596 0.7251596 0.9178745 0.9178745 0.9191941 0.9191941 0.9569078 0.9569078 1.1951922 1.1951922 1.3493619 1.3493619 1.3732121 1.3732121 1.5542227 1.5542227 1.6079663 1.6079663 1.6491173 1.6491173 1.7284216 1.7284216 1.8102218 1.8102218 1.9244671 1.9244671 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07709 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252382 -5.7252382 -3.2448964 -3.2448964 -3.2396892 -3.2396892 -3.2142077 -3.2142077 -1.9873972 -1.9873972 -1.9838837 -1.9838837 -1.9833212 -1.9833212 -1.9815188 -1.9815188 -1.9778662 -1.9778662 -1.9778146 -1.9778146 -1.9772210 -1.9772210 -1.9766077 -1.9766077 -1.9745369 -1.9745369 -1.9732254 -1.9732254 -0.3153821 -0.3153821 -0.2200499 -0.2200499 0.2866633 0.2866633 0.3752929 0.3752929 0.4852435 0.4852435 0.5113945 0.5113945 0.5332206 0.5332206 0.5725093 0.5725093 0.6107149 0.6107149 0.7251469 0.7251469 0.9171348 0.9171348 0.9186612 0.9186612 0.9568205 0.9568205 1.1952420 1.1952420 1.3495566 1.3495566 1.3741266 1.3741266 1.5544465 1.5544465 1.6076215 1.6076215 1.6489064 1.6489064 1.7276497 1.7276497 1.8100939 1.8100939 1.9235820 1.9235820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07764 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252379 -5.7252379 -3.2448999 -3.2448999 -3.2396888 -3.2396888 -3.2142074 -3.2142074 -1.9873949 -1.9873949 -1.9838846 -1.9838846 -1.9833182 -1.9833182 -1.9815197 -1.9815197 -1.9778672 -1.9778672 -1.9778155 -1.9778155 -1.9772208 -1.9772208 -1.9766068 -1.9766068 -1.9745369 -1.9745369 -1.9732253 -1.9732253 -0.3152920 -0.3152920 -0.2199451 -0.2199451 0.2867442 0.2867442 0.3753040 0.3753040 0.4852873 0.4852873 0.5111958 0.5111958 0.5332230 0.5332230 0.5726810 0.5726810 0.6106928 0.6106928 0.7251340 0.7251340 0.9163945 0.9163945 0.9181232 0.9181232 0.9567363 0.9567363 1.1952915 1.1952915 1.3497459 1.3497459 1.3750491 1.3750491 1.5546577 1.5546577 1.6072734 1.6072734 1.6487111 1.6487111 1.7268816 1.7268816 1.8099627 1.8099627 1.9226990 1.9226990 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07819 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252377 -5.7252377 -3.2449033 -3.2449033 -3.2396885 -3.2396885 -3.2142071 -3.2142071 -1.9873926 -1.9873926 -1.9838856 -1.9838856 -1.9833151 -1.9833151 -1.9815207 -1.9815207 -1.9778683 -1.9778683 -1.9778163 -1.9778163 -1.9772206 -1.9772206 -1.9766060 -1.9766060 -1.9745369 -1.9745369 -1.9732251 -1.9732251 -0.3152013 -0.3152013 -0.2198395 -0.2198395 0.2868255 0.2868255 0.3753151 0.3753151 0.4853313 0.4853313 0.5109975 0.5109975 0.5332254 0.5332254 0.5728518 0.5728518 0.6106708 0.6106708 0.7251209 0.7251209 0.9156534 0.9156534 0.9175804 0.9175804 0.9566551 0.9566551 1.1953405 1.1953405 1.3499303 1.3499303 1.3759792 1.3759792 1.5548561 1.5548561 1.6069222 1.6069222 1.6485317 1.6485317 1.7261173 1.7261173 1.8098280 1.8098280 1.9218184 1.9218184 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07874 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252374 -5.7252374 -3.2449068 -3.2449068 -3.2396881 -3.2396881 -3.2142068 -3.2142068 -1.9873903 -1.9873903 -1.9838865 -1.9838865 -1.9833121 -1.9833121 -1.9815216 -1.9815216 -1.9778693 -1.9778693 -1.9778171 -1.9778171 -1.9772204 -1.9772204 -1.9766052 -1.9766052 -1.9745368 -1.9745368 -1.9732249 -1.9732249 -0.3151099 -0.3151099 -0.2197333 -0.2197333 0.2869074 0.2869074 0.3753261 0.3753261 0.4853755 0.4853755 0.5107996 0.5107996 0.5332277 0.5332277 0.5730216 0.5730216 0.6106489 0.6106489 0.7251076 0.7251076 0.9149117 0.9149117 0.9170327 0.9170327 0.9565769 0.9565769 1.1953890 1.1953890 1.3501102 1.3501102 1.3769162 1.3769162 1.5550413 1.5550413 1.6065677 1.6065677 1.6483686 1.6483686 1.7253566 1.7253566 1.8096900 1.8096900 1.9209401 1.9209401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07930 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252371 -5.7252371 -3.2449103 -3.2449103 -3.2396877 -3.2396877 -3.2142064 -3.2142064 -1.9873880 -1.9873880 -1.9838875 -1.9838875 -1.9833090 -1.9833090 -1.9815225 -1.9815225 -1.9778703 -1.9778703 -1.9778180 -1.9778180 -1.9772202 -1.9772202 -1.9766043 -1.9766043 -1.9745368 -1.9745368 -1.9732248 -1.9732248 -0.3150179 -0.3150179 -0.2196262 -0.2196262 0.2869899 0.2869899 0.3753370 0.3753370 0.4854199 0.4854199 0.5106019 0.5106019 0.5332300 0.5332300 0.5731904 0.5731904 0.6106271 0.6106271 0.7250942 0.7250942 0.9141694 0.9141694 0.9164803 0.9164803 0.9565015 0.9565015 1.1954372 1.1954372 1.3502859 1.3502859 1.3778597 1.3778597 1.5552131 1.5552131 1.6062101 1.6062101 1.6482222 1.6482222 1.7245998 1.7245998 1.8095485 1.8095485 1.9200641 1.9200641 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07985 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252368 -5.7252368 -3.2449138 -3.2449138 -3.2396873 -3.2396873 -3.2142061 -3.2142061 -1.9873856 -1.9873856 -1.9838885 -1.9838885 -1.9833059 -1.9833059 -1.9815235 -1.9815235 -1.9778714 -1.9778714 -1.9778188 -1.9778188 -1.9772200 -1.9772200 -1.9766035 -1.9766035 -1.9745367 -1.9745367 -1.9732246 -1.9732246 -0.3149253 -0.3149253 -0.2195185 -0.2195185 0.2870729 0.2870729 0.3753478 0.3753478 0.4854645 0.4854645 0.5104046 0.5104046 0.5332323 0.5332323 0.5733581 0.5733581 0.6106053 0.6106053 0.7250805 0.7250805 0.9134265 0.9134265 0.9159233 0.9159233 0.9564290 0.9564290 1.1954848 1.1954848 1.3504579 1.3504579 1.3788093 1.3788093 1.5553709 1.5553709 1.6058494 1.6058494 1.6480926 1.6480926 1.7238467 1.7238467 1.8094037 1.8094037 1.9191905 1.9191905 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08040 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252365 -5.7252365 -3.2449165 -3.2449165 -3.2396868 -3.2396868 -3.2142058 -3.2142058 -1.9873683 -1.9873683 -1.9838877 -1.9838877 -1.9832726 -1.9832726 -1.9815206 -1.9815206 -1.9778647 -1.9778647 -1.9778071 -1.9778071 -1.9772192 -1.9772192 -1.9765979 -1.9765979 -1.9745364 -1.9745364 -1.9732242 -1.9732242 -0.3148321 -0.3148321 -0.2194100 -0.2194100 0.2871567 0.2871567 0.3753588 0.3753588 0.4855143 0.4855143 0.5102099 0.5102099 0.5332359 0.5332359 0.5735255 0.5735255 0.6105858 0.6105858 0.7250674 0.7250674 0.9126839 0.9126839 0.9153634 0.9153634 0.9563593 0.9563593 1.1955334 1.1955334 1.3506268 1.3506268 1.3797677 1.3797677 1.5555153 1.5555153 1.6054874 1.6054874 1.6479851 1.6479851 1.7230978 1.7230978 1.8092562 1.8092562 1.9183233 1.9183233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08095 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252363 -5.7252363 -3.2449201 -3.2449201 -3.2396865 -3.2396865 -3.2142055 -3.2142055 -1.9873660 -1.9873660 -1.9838887 -1.9838887 -1.9832695 -1.9832695 -1.9815215 -1.9815215 -1.9778658 -1.9778658 -1.9778080 -1.9778080 -1.9772190 -1.9772190 -1.9765971 -1.9765971 -1.9745364 -1.9745364 -1.9732240 -1.9732240 -0.3147382 -0.3147382 -0.2193008 -0.2193008 0.2872407 0.2872407 0.3753694 0.3753694 0.4855592 0.4855592 0.5100132 0.5100132 0.5332381 0.5332381 0.5736911 0.5736911 0.6105643 0.6105643 0.7250533 0.7250533 0.9119402 0.9119402 0.9147975 0.9147975 0.9562922 0.9562922 1.1955801 1.1955801 1.3507923 1.3507923 1.3807283 1.3807283 1.5556446 1.5556446 1.6051205 1.6051205 1.6478903 1.6478903 1.7223523 1.7223523 1.8091045 1.8091045 1.9174546 1.9174546 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08150 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252360 -5.7252360 -3.2449237 -3.2449237 -3.2396861 -3.2396861 -3.2142051 -3.2142051 -1.9873636 -1.9873636 -1.9838897 -1.9838897 -1.9832664 -1.9832664 -1.9815225 -1.9815225 -1.9778669 -1.9778669 -1.9778089 -1.9778089 -1.9772188 -1.9772188 -1.9765962 -1.9765962 -1.9745363 -1.9745363 -1.9732239 -1.9732239 -0.3146437 -0.3146437 -0.2191908 -0.2191908 0.2873253 0.2873253 0.3753800 0.3753800 0.4856044 0.4856044 0.5098168 0.5098168 0.5332403 0.5332403 0.5738556 0.5738556 0.6105429 0.6105429 0.7250390 0.7250390 0.9111960 0.9111960 0.9142274 0.9142274 0.9562276 0.9562276 1.1956264 1.1956264 1.3509549 1.3509549 1.3816939 1.3816939 1.5557592 1.5557592 1.6047505 1.6047505 1.6478134 1.6478134 1.7216105 1.7216105 1.8089494 1.8089494 1.9165885 1.9165885 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08205 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252357 -5.7252357 -3.2449273 -3.2449273 -3.2396857 -3.2396857 -3.2142048 -3.2142048 -1.9873612 -1.9873612 -1.9838907 -1.9838907 -1.9832633 -1.9832633 -1.9815235 -1.9815235 -1.9778680 -1.9778680 -1.9778098 -1.9778098 -1.9772186 -1.9772186 -1.9765953 -1.9765953 -1.9745362 -1.9745362 -1.9732237 -1.9732237 -0.3145485 -0.3145485 -0.2190801 -0.2190801 0.2874105 0.2874105 0.3753904 0.3753904 0.4856497 0.4856497 0.5096208 0.5096208 0.5332425 0.5332425 0.5740190 0.5740190 0.6105215 0.6105215 0.7250245 0.7250245 0.9104514 0.9104514 0.9136531 0.9136531 0.9561656 0.9561656 1.1956721 1.1956721 1.3511148 1.3511148 1.3826641 1.3826641 1.5558589 1.5558589 1.6043776 1.6043776 1.6477545 1.6477545 1.7208725 1.7208725 1.8087909 1.8087909 1.9157250 1.9157250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08260 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252354 -5.7252354 -3.2449309 -3.2449309 -3.2396853 -3.2396853 -3.2142045 -3.2142045 -1.9873589 -1.9873589 -1.9838917 -1.9838917 -1.9832601 -1.9832601 -1.9815245 -1.9815245 -1.9778691 -1.9778691 -1.9778107 -1.9778107 -1.9772184 -1.9772184 -1.9765944 -1.9765944 -1.9745362 -1.9745362 -1.9732235 -1.9732235 -0.3144528 -0.3144528 -0.2189687 -0.2189687 0.2874961 0.2874961 0.3754008 0.3754008 0.4856953 0.4856953 0.5094251 0.5094251 0.5332446 0.5332446 0.5741813 0.5741813 0.6105004 0.6105004 0.7250097 0.7250097 0.9097066 0.9097066 0.9130747 0.9130747 0.9561060 0.9561060 1.1957174 1.1957174 1.3512724 1.3512724 1.3836385 1.3836385 1.5559434 1.5559434 1.6040017 1.6040017 1.6477139 1.6477139 1.7201383 1.7201383 1.8086289 1.8086289 1.9148640 1.9148640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08315 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252351 -5.7252351 -3.2449346 -3.2449346 -3.2396849 -3.2396849 -3.2142042 -3.2142042 -1.9873565 -1.9873565 -1.9838927 -1.9838927 -1.9832570 -1.9832570 -1.9815254 -1.9815254 -1.9778702 -1.9778702 -1.9778117 -1.9778117 -1.9772181 -1.9772181 -1.9765936 -1.9765936 -1.9745361 -1.9745361 -1.9732234 -1.9732234 -0.3143564 -0.3143564 -0.2188565 -0.2188565 0.2875823 0.2875823 0.3754111 0.3754111 0.4857410 0.4857410 0.5092298 0.5092298 0.5332467 0.5332467 0.5743425 0.5743425 0.6104793 0.6104793 0.7249948 0.7249948 0.9089614 0.9089614 0.9124923 0.9124923 0.9560488 0.9560488 1.1957622 1.1957622 1.3514278 1.3514278 1.3846171 1.3846171 1.5560125 1.5560125 1.6036229 1.6036229 1.6476918 1.6476918 1.7194078 1.7194078 1.8084635 1.8084635 1.9140057 1.9140057 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08370 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252349 -5.7252349 -3.2449383 -3.2449383 -3.2396845 -3.2396845 -3.2142038 -3.2142038 -1.9873540 -1.9873540 -1.9838937 -1.9838937 -1.9832538 -1.9832538 -1.9815264 -1.9815264 -1.9778714 -1.9778714 -1.9778126 -1.9778126 -1.9772179 -1.9772179 -1.9765927 -1.9765927 -1.9745361 -1.9745361 -1.9732232 -1.9732232 -0.3142593 -0.3142593 -0.2187436 -0.2187436 0.2876690 0.2876690 0.3754212 0.3754212 0.4857869 0.4857869 0.5090348 0.5090348 0.5332487 0.5332487 0.5745025 0.5745025 0.6104584 0.6104584 0.7249796 0.7249796 0.9082161 0.9082161 0.9119061 0.9119061 0.9559939 0.9559939 1.1958065 1.1958065 1.3515811 1.3515811 1.3855993 1.3855993 1.5560660 1.5560660 1.6032412 1.6032412 1.6476885 1.6476885 1.7186811 1.7186811 1.8082947 1.8082947 1.9131502 1.9131502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08425 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252346 -5.7252346 -3.2449420 -3.2449420 -3.2396841 -3.2396841 -3.2142035 -3.2142035 -1.9873516 -1.9873516 -1.9838947 -1.9838947 -1.9832505 -1.9832505 -1.9815274 -1.9815274 -1.9778725 -1.9778725 -1.9778135 -1.9778135 -1.9772177 -1.9772177 -1.9765918 -1.9765918 -1.9745360 -1.9745360 -1.9732230 -1.9732230 -0.3141617 -0.3141617 -0.2186300 -0.2186300 0.2877563 0.2877563 0.3754313 0.3754313 0.4858329 0.4858329 0.5088401 0.5088401 0.5332508 0.5332508 0.5746613 0.5746613 0.6104376 0.6104376 0.7249642 0.7249642 0.9074705 0.9074705 0.9113161 0.9113161 0.9559413 0.9559413 1.1958502 1.1958502 1.3517327 1.3517327 1.3865851 1.3865851 1.5561037 1.5561037 1.6028566 1.6028566 1.6477040 1.6477040 1.7179582 1.7179582 1.8081225 1.8081225 1.9122973 1.9122973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08480 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252343 -5.7252343 -3.2449457 -3.2449457 -3.2396837 -3.2396837 -3.2142032 -3.2142032 -1.9873491 -1.9873491 -1.9838957 -1.9838957 -1.9832473 -1.9832473 -1.9815284 -1.9815284 -1.9778736 -1.9778736 -1.9778144 -1.9778144 -1.9772175 -1.9772175 -1.9765909 -1.9765909 -1.9745360 -1.9745360 -1.9732228 -1.9732228 -0.3140634 -0.3140634 -0.2185156 -0.2185156 0.2878441 0.2878441 0.3754412 0.3754412 0.4858792 0.4858792 0.5086458 0.5086458 0.5332528 0.5332528 0.5748190 0.5748190 0.6104170 0.6104170 0.7249486 0.7249486 0.9067248 0.9067248 0.9107224 0.9107224 0.9558908 0.9558908 1.1958935 1.1958935 1.3518825 1.3518825 1.3875742 1.3875742 1.5561255 1.5561255 1.6024693 1.6024693 1.6477387 1.6477387 1.7172390 1.7172390 1.8079468 1.8079468 1.9114472 1.9114472 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08535 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252340 -5.7252340 -3.2449495 -3.2449495 -3.2396833 -3.2396833 -3.2142028 -3.2142028 -1.9873467 -1.9873467 -1.9838968 -1.9838968 -1.9832441 -1.9832441 -1.9815294 -1.9815294 -1.9778748 -1.9778748 -1.9778154 -1.9778154 -1.9772172 -1.9772172 -1.9765900 -1.9765900 -1.9745359 -1.9745359 -1.9732227 -1.9732227 -0.3139645 -0.3139645 -0.2184005 -0.2184005 0.2879324 0.2879324 0.3754510 0.3754510 0.4859256 0.4859256 0.5084518 0.5084518 0.5332547 0.5332547 0.5749755 0.5749755 0.6103966 0.6103966 0.7249327 0.7249327 0.9059790 0.9059790 0.9101251 0.9101251 0.9558425 0.9558425 1.1959362 1.1959362 1.3520309 1.3520309 1.3885663 1.3885663 1.5561312 1.5561312 1.6020792 1.6020792 1.6477925 1.6477925 1.7165236 1.7165236 1.8077677 1.8077677 1.9105999 1.9105999 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08590 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252337 -5.7252337 -3.2449532 -3.2449532 -3.2396829 -3.2396829 -3.2142025 -3.2142025 -1.9873442 -1.9873442 -1.9838978 -1.9838978 -1.9832408 -1.9832408 -1.9815304 -1.9815304 -1.9778759 -1.9778759 -1.9778163 -1.9778163 -1.9772170 -1.9772170 -1.9765891 -1.9765891 -1.9745359 -1.9745359 -1.9732225 -1.9732225 -0.3138649 -0.3138649 -0.2182846 -0.2182846 0.2880212 0.2880212 0.3754607 0.3754607 0.4859721 0.4859721 0.5082583 0.5082583 0.5332566 0.5332566 0.5751307 0.5751307 0.6103763 0.6103763 0.7249166 0.7249166 0.9052332 0.9052332 0.9095243 0.9095243 0.9557963 0.9557963 1.1959784 1.1959784 1.3521778 1.3521778 1.3895612 1.3895612 1.5561207 1.5561207 1.6016864 1.6016864 1.6478657 1.6478657 1.7158119 1.7158119 1.8075852 1.8075852 1.9097554 1.9097554 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08645 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252334 -5.7252334 -3.2449570 -3.2449570 -3.2396824 -3.2396824 -3.2142022 -3.2142022 -1.9873417 -1.9873417 -1.9838988 -1.9838988 -1.9832375 -1.9832375 -1.9815314 -1.9815314 -1.9778771 -1.9778771 -1.9778173 -1.9778173 -1.9772168 -1.9772168 -1.9765881 -1.9765881 -1.9745358 -1.9745358 -1.9732223 -1.9732223 -0.3137648 -0.3137648 -0.2181681 -0.2181681 0.2881106 0.2881106 0.3754703 0.3754703 0.4860188 0.4860188 0.5080650 0.5080650 0.5332585 0.5332585 0.5752848 0.5752848 0.6103562 0.6103562 0.7249003 0.7249003 0.9044873 0.9044873 0.9089201 0.9089201 0.9557522 0.9557522 1.1960201 1.1960201 1.3523234 1.3523234 1.3905587 1.3905587 1.5560940 1.5560940 1.6012910 1.6012910 1.6479582 1.6479582 1.7151040 1.7151040 1.8073992 1.8073992 1.9089138 1.9089138 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08700 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252331 -5.7252331 -3.2449608 -3.2449608 -3.2396820 -3.2396820 -3.2142018 -3.2142018 -1.9873392 -1.9873392 -1.9838999 -1.9838999 -1.9832342 -1.9832342 -1.9815325 -1.9815325 -1.9778782 -1.9778782 -1.9778182 -1.9778182 -1.9772166 -1.9772166 -1.9765872 -1.9765872 -1.9745357 -1.9745357 -1.9732221 -1.9732221 -0.3136640 -0.3136640 -0.2180507 -0.2180507 0.2882005 0.2882005 0.3754797 0.3754797 0.4860657 0.4860657 0.5078721 0.5078721 0.5332604 0.5332604 0.5754375 0.5754375 0.6103363 0.6103363 0.7248837 0.7248837 0.9037415 0.9037415 0.9083125 0.9083125 0.9557099 0.9557099 1.1960612 1.1960612 1.3524678 1.3524678 1.3915587 1.3915587 1.5560509 1.5560509 1.6008930 1.6008930 1.6480703 1.6480703 1.7143997 1.7143997 1.8072098 1.8072098 1.9080752 1.9080752 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08756 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252328 -5.7252328 -3.2449647 -3.2449647 -3.2396816 -3.2396816 -3.2142015 -3.2142015 -1.9873367 -1.9873367 -1.9839009 -1.9839009 -1.9832309 -1.9832309 -1.9815335 -1.9815335 -1.9778794 -1.9778794 -1.9778192 -1.9778192 -1.9772163 -1.9772163 -1.9765863 -1.9765863 -1.9745357 -1.9745357 -1.9732219 -1.9732219 -0.3135626 -0.3135626 -0.2179327 -0.2179327 0.2882909 0.2882909 0.3754890 0.3754890 0.4861128 0.4861128 0.5076796 0.5076796 0.5332622 0.5332622 0.5755890 0.5755890 0.6103165 0.6103165 0.7248668 0.7248668 0.9029957 0.9029957 0.9077017 0.9077017 0.9556697 0.9556697 1.1961018 1.1961018 1.3526111 1.3526111 1.3925608 1.3925608 1.5559914 1.5559914 1.6004925 1.6004925 1.6482019 1.6482019 1.7136992 1.7136992 1.8070170 1.8070170 1.9072394 1.9072394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08811 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252325 -5.7252325 -3.2449685 -3.2449685 -3.2396812 -3.2396812 -3.2142011 -3.2142011 -1.9873341 -1.9873341 -1.9839020 -1.9839020 -1.9832275 -1.9832275 -1.9815345 -1.9815345 -1.9778805 -1.9778805 -1.9778201 -1.9778201 -1.9772161 -1.9772161 -1.9765854 -1.9765854 -1.9745356 -1.9745356 -1.9732217 -1.9732217 -0.3134605 -0.3134605 -0.2178139 -0.2178139 0.2883819 0.2883819 0.3754982 0.3754982 0.4861600 0.4861600 0.5074875 0.5074875 0.5332640 0.5332640 0.5757392 0.5757392 0.6102970 0.6102970 0.7248498 0.7248498 0.9022501 0.9022501 0.9070878 0.9070878 0.9556312 0.9556312 1.1961418 1.1961418 1.3527534 1.3527534 1.3935650 1.3935650 1.5559155 1.5559155 1.6000895 1.6000895 1.6483531 1.6483531 1.7130024 1.7130024 1.8068207 1.8068207 1.9064067 1.9064067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08866 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252322 -5.7252322 -3.2449724 -3.2449724 -3.2396808 -3.2396808 -3.2142008 -3.2142008 -1.9873316 -1.9873316 -1.9839031 -1.9839031 -1.9832241 -1.9832241 -1.9815355 -1.9815355 -1.9778817 -1.9778817 -1.9778211 -1.9778211 -1.9772158 -1.9772158 -1.9765844 -1.9765844 -1.9745355 -1.9745355 -1.9732216 -1.9732216 -0.3133578 -0.3133578 -0.2176944 -0.2176944 0.2884733 0.2884733 0.3755072 0.3755072 0.4862073 0.4862073 0.5072957 0.5072957 0.5332657 0.5332657 0.5758881 0.5758881 0.6102777 0.6102777 0.7248324 0.7248324 0.9015046 0.9015046 0.9064708 0.9064708 0.9555946 0.9555946 1.1961812 1.1961812 1.3528948 1.3528948 1.3945711 1.3945711 1.5558232 1.5558232 1.5996842 1.5996842 1.6485238 1.6485238 1.7123092 1.7123092 1.8066210 1.8066210 1.9055769 1.9055769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08921 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252319 -5.7252319 -3.2449763 -3.2449763 -3.2396803 -3.2396803 -3.2142004 -3.2142004 -1.9873290 -1.9873290 -1.9839041 -1.9839041 -1.9832207 -1.9832207 -1.9815366 -1.9815366 -1.9778829 -1.9778829 -1.9778221 -1.9778221 -1.9772156 -1.9772156 -1.9765835 -1.9765835 -1.9745355 -1.9745355 -1.9732214 -1.9732214 -0.3132545 -0.3132545 -0.2175741 -0.2175741 0.2885653 0.2885653 0.3755161 0.3755161 0.4862548 0.4862548 0.5071043 0.5071043 0.5332674 0.5332674 0.5760357 0.5760357 0.6102586 0.6102586 0.7248148 0.7248148 0.9007592 0.9007592 0.9058508 0.9058508 0.9555598 0.9555598 1.1962201 1.1962201 1.3530354 1.3530354 1.3955789 1.3955789 1.5557145 1.5557145 1.5992765 1.5992765 1.6487140 1.6487140 1.7116197 1.7116197 1.8064179 1.8064179 1.9047503 1.9047503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08976 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252316 -5.7252316 -3.2449802 -3.2449802 -3.2396799 -3.2396799 -3.2142001 -3.2142001 -1.9873264 -1.9873264 -1.9839052 -1.9839052 -1.9832173 -1.9832173 -1.9815376 -1.9815376 -1.9778841 -1.9778841 -1.9778230 -1.9778230 -1.9772154 -1.9772154 -1.9765825 -1.9765825 -1.9745354 -1.9745354 -1.9732212 -1.9732212 -0.3131506 -0.3131506 -0.2174531 -0.2174531 0.2886578 0.2886578 0.3755248 0.3755248 0.4863024 0.4863024 0.5069132 0.5069132 0.5332691 0.5332691 0.5761820 0.5761820 0.6102397 0.6102397 0.7247970 0.7247970 0.9000141 0.9000141 0.9052279 0.9052279 0.9555266 0.9555266 1.1962585 1.1962585 1.3531752 1.3531752 1.3965882 1.3965882 1.5555895 1.5555895 1.5988666 1.5988666 1.6489237 1.6489237 1.7109339 1.7109339 1.8062113 1.8062113 1.9039266 1.9039266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09031 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252313 -5.7252313 -3.2449841 -3.2449841 -3.2396795 -3.2396795 -3.2141997 -3.2141997 -1.9873238 -1.9873238 -1.9839063 -1.9839063 -1.9832139 -1.9832139 -1.9815387 -1.9815387 -1.9778853 -1.9778853 -1.9778240 -1.9778240 -1.9772151 -1.9772151 -1.9765816 -1.9765816 -1.9745353 -1.9745353 -1.9732210 -1.9732210 -0.3130460 -0.3130460 -0.2173314 -0.2173314 0.2887509 0.2887509 0.3755334 0.3755334 0.4863502 0.4863502 0.5067226 0.5067226 0.5332707 0.5332707 0.5763269 0.5763269 0.6102210 0.6102210 0.7247789 0.7247789 0.8992693 0.8992693 0.9046021 0.9046021 0.9554952 0.9554952 1.1962962 1.1962962 1.3533143 1.3533143 1.3975988 1.3975988 1.5554482 1.5554482 1.5984545 1.5984545 1.6491528 1.6491528 1.7102516 1.7102516 1.8060014 1.8060014 1.9031061 1.9031061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09086 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252310 -5.7252310 -3.2449881 -3.2449881 -3.2396791 -3.2396791 -3.2141994 -3.2141994 -1.9873212 -1.9873212 -1.9839074 -1.9839074 -1.9832105 -1.9832105 -1.9815397 -1.9815397 -1.9778865 -1.9778865 -1.9778250 -1.9778250 -1.9772149 -1.9772149 -1.9765806 -1.9765806 -1.9745353 -1.9745353 -1.9732208 -1.9732208 -0.3129408 -0.3129408 -0.2172089 -0.2172089 0.2888444 0.2888444 0.3755419 0.3755419 0.4863981 0.4863981 0.5065323 0.5065323 0.5332723 0.5332723 0.5764704 0.5764704 0.6102026 0.6102026 0.7247605 0.7247605 0.8985248 0.8985248 0.9039736 0.9039736 0.9554654 0.9554654 1.1963334 1.1963334 1.3534528 1.3534528 1.3986107 1.3986107 1.5552907 1.5552907 1.5980403 1.5980403 1.6494013 1.6494013 1.7095730 1.7095730 1.8057880 1.8057880 1.9022888 1.9022888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09141 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252307 -5.7252307 -3.2449921 -3.2449921 -3.2396786 -3.2396786 -3.2141990 -3.2141990 -1.9873186 -1.9873186 -1.9839084 -1.9839084 -1.9832070 -1.9832070 -1.9815408 -1.9815408 -1.9778877 -1.9778877 -1.9778260 -1.9778260 -1.9772146 -1.9772146 -1.9765796 -1.9765796 -1.9745352 -1.9745352 -1.9732206 -1.9732206 -0.3128350 -0.3128350 -0.2170857 -0.2170857 0.2889385 0.2889385 0.3755501 0.3755501 0.4864461 0.4864461 0.5063424 0.5063424 0.5332738 0.5332738 0.5766125 0.5766125 0.6101845 0.6101845 0.7247418 0.7247418 0.8977806 0.8977806 0.9033424 0.9033424 0.9554371 0.9554371 1.1963700 1.1963700 1.3535906 1.3535906 1.3996236 1.3996236 1.5551171 1.5551171 1.5976241 1.5976241 1.6496690 1.6496690 1.7088980 1.7088980 1.8055711 1.8055711 1.9014746 1.9014746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09196 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252303 -5.7252303 -3.2449961 -3.2449961 -3.2396782 -3.2396782 -3.2141987 -3.2141987 -1.9873159 -1.9873159 -1.9839095 -1.9839095 -1.9832035 -1.9832035 -1.9815418 -1.9815418 -1.9778889 -1.9778889 -1.9778270 -1.9778270 -1.9772144 -1.9772144 -1.9765786 -1.9765786 -1.9745351 -1.9745351 -1.9732204 -1.9732204 -0.3127286 -0.3127286 -0.2169618 -0.2169618 0.2890331 0.2890331 0.3755582 0.3755582 0.4864943 0.4864943 0.5061529 0.5061529 0.5332753 0.5332753 0.5767532 0.5767532 0.6101666 0.6101666 0.7247229 0.7247229 0.8970369 0.8970369 0.9027086 0.9027086 0.9554104 0.9554104 1.1964060 1.1964060 1.3537279 1.3537279 1.4006373 1.4006373 1.5549276 1.5549276 1.5972060 1.5972060 1.6499557 1.6499557 1.7082265 1.7082265 1.8053509 1.8053509 1.9006636 1.9006636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09251 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252300 -5.7252300 -3.2450001 -3.2450001 -3.2396778 -3.2396778 -3.2141983 -3.2141983 -1.9873133 -1.9873133 -1.9839106 -1.9839106 -1.9832000 -1.9832000 -1.9815429 -1.9815429 -1.9778901 -1.9778901 -1.9778279 -1.9778279 -1.9772141 -1.9772141 -1.9765777 -1.9765777 -1.9745351 -1.9745351 -1.9732202 -1.9732202 -0.3126215 -0.3126215 -0.2168371 -0.2168371 0.2891282 0.2891282 0.3755662 0.3755662 0.4865426 0.4865426 0.5059637 0.5059637 0.5332768 0.5332768 0.5768925 0.5768925 0.6101489 0.6101489 0.7247037 0.7247037 0.8962935 0.8962935 0.9020722 0.9020722 0.9553853 0.9553853 1.1964414 1.1964414 1.3538647 1.3538647 1.4016518 1.4016518 1.5547223 1.5547223 1.5967860 1.5967860 1.6502614 1.6502614 1.7075586 1.7075586 1.8051273 1.8051273 1.8998559 1.8998559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09306 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252297 -5.7252297 -3.2450042 -3.2450042 -3.2396773 -3.2396773 -3.2141979 -3.2141979 -1.9873106 -1.9873106 -1.9839117 -1.9839117 -1.9831965 -1.9831965 -1.9815440 -1.9815440 -1.9778913 -1.9778913 -1.9778289 -1.9778289 -1.9772139 -1.9772139 -1.9765767 -1.9765767 -1.9745350 -1.9745350 -1.9732200 -1.9732200 -0.3125139 -0.3125139 -0.2167117 -0.2167117 0.2892238 0.2892238 0.3755739 0.3755739 0.4865910 0.4865910 0.5057750 0.5057750 0.5332782 0.5332782 0.5770303 0.5770303 0.6101315 0.6101315 0.7246842 0.7246842 0.8955506 0.8955506 0.9014334 0.9014334 0.9553615 0.9553615 1.1964762 1.1964762 1.3540011 1.3540011 1.4026669 1.4026669 1.5545013 1.5545013 1.5963643 1.5963643 1.6505858 1.6505858 1.7068941 1.7068941 1.8049002 1.8049002 1.8990515 1.8990515 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09361 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252294 -5.7252294 -3.2450082 -3.2450082 -3.2396769 -3.2396769 -3.2141976 -3.2141976 -1.9873079 -1.9873079 -1.9839128 -1.9839128 -1.9831929 -1.9831929 -1.9815450 -1.9815450 -1.9778925 -1.9778925 -1.9778299 -1.9778299 -1.9772136 -1.9772136 -1.9765757 -1.9765757 -1.9745349 -1.9745349 -1.9732198 -1.9732198 -0.3124055 -0.3124055 -0.2165856 -0.2165856 0.2893200 0.2893200 0.3755815 0.3755815 0.4866395 0.4866395 0.5055866 0.5055866 0.5332796 0.5332796 0.5771667 0.5771667 0.6101144 0.6101144 0.7246644 0.7246644 0.8948082 0.8948082 0.9007922 0.9007922 0.9553392 0.9553392 1.1965104 1.1965104 1.3541370 1.3541370 1.4036824 1.4036824 1.5542648 1.5542648 1.5959409 1.5959409 1.6509289 1.6509289 1.7062332 1.7062332 1.8046698 1.8046698 1.8982503 1.8982503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09416 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252291 -5.7252291 -3.2450123 -3.2450123 -3.2396764 -3.2396764 -3.2141972 -3.2141972 -1.9873052 -1.9873052 -1.9839140 -1.9839140 -1.9831893 -1.9831893 -1.9815461 -1.9815461 -1.9778938 -1.9778938 -1.9778309 -1.9778309 -1.9772134 -1.9772134 -1.9765747 -1.9765747 -1.9745349 -1.9745349 -1.9732196 -1.9732196 -0.3122966 -0.3122966 -0.2164588 -0.2164588 0.2894166 0.2894166 0.3755889 0.3755889 0.4866881 0.4866881 0.5053987 0.5053987 0.5332809 0.5332809 0.5773016 0.5773016 0.6100976 0.6100976 0.7246443 0.7246443 0.8940664 0.8940664 0.9001487 0.9001487 0.9553183 0.9553183 1.1965439 1.1965439 1.3542726 1.3542726 1.4046982 1.4046982 1.5540131 1.5540131 1.5955160 1.5955160 1.6512903 1.6512903 1.7055757 1.7055757 1.8044359 1.8044359 1.8974525 1.8974525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09471 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252288 -5.7252288 -3.2450164 -3.2450164 -3.2396760 -3.2396760 -3.2141968 -3.2141968 -1.9873025 -1.9873025 -1.9839151 -1.9839151 -1.9831858 -1.9831858 -1.9815472 -1.9815472 -1.9778950 -1.9778950 -1.9778320 -1.9778320 -1.9772131 -1.9772131 -1.9765737 -1.9765737 -1.9745348 -1.9745348 -1.9732194 -1.9732194 -0.3121871 -0.3121871 -0.2163312 -0.2163312 0.2895138 0.2895138 0.3755961 0.3755961 0.4867369 0.4867369 0.5052111 0.5052111 0.5332821 0.5332821 0.5774350 0.5774350 0.6100811 0.6100811 0.7246240 0.7246240 0.8933251 0.8933251 0.8995029 0.8995029 0.9552988 0.9552988 1.1965769 1.1965769 1.3544078 1.3544078 1.4057141 1.4057141 1.5537464 1.5537464 1.5950896 1.5950896 1.6516699 1.6516699 1.7049216 1.7049216 1.8041987 1.8041987 1.8966581 1.8966581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09526 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252284 -5.7252284 -3.2450206 -3.2450206 -3.2396755 -3.2396755 -3.2141965 -3.2141965 -1.9872997 -1.9872997 -1.9839162 -1.9839162 -1.9831822 -1.9831822 -1.9815483 -1.9815483 -1.9778963 -1.9778963 -1.9778330 -1.9778330 -1.9772128 -1.9772128 -1.9765727 -1.9765727 -1.9745347 -1.9745347 -1.9732192 -1.9732192 -0.3120769 -0.3120769 -0.2162028 -0.2162028 0.2896114 0.2896114 0.3756031 0.3756031 0.4867858 0.4867858 0.5050240 0.5050240 0.5332834 0.5332834 0.5775668 0.5775668 0.6100649 0.6100649 0.7246033 0.7246033 0.8925845 0.8925845 0.8988549 0.8988549 0.9552806 0.9552806 1.1966092 1.1966092 1.3545427 1.3545427 1.4067300 1.4067300 1.5534648 1.5534648 1.5946618 1.5946618 1.6520675 1.6520675 1.7042710 1.7042710 1.8039581 1.8039581 1.8958670 1.8958670 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09581 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252281 -5.7252281 -3.2450247 -3.2450247 -3.2396751 -3.2396751 -3.2141961 -3.2141961 -1.9872970 -1.9872970 -1.9839173 -1.9839173 -1.9831785 -1.9831785 -1.9815494 -1.9815494 -1.9778975 -1.9778975 -1.9778340 -1.9778340 -1.9772126 -1.9772126 -1.9765716 -1.9765716 -1.9745346 -1.9745346 -1.9732190 -1.9732190 -0.3119661 -0.3119661 -0.2160738 -0.2160738 0.2897096 0.2897096 0.3756100 0.3756100 0.4868347 0.4868347 0.5048372 0.5048372 0.5332846 0.5332846 0.5776971 0.5776971 0.6100490 0.6100490 0.7245823 0.7245823 0.8918445 0.8918445 0.8982048 0.8982048 0.9552636 0.9552636 1.1966409 1.1966409 1.3546773 1.3546773 1.4077457 1.4077457 1.5531686 1.5531686 1.5942328 1.5942328 1.6524827 1.6524827 1.7036237 1.7036237 1.8037141 1.8037141 1.8950794 1.8950794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09637 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252278 -5.7252278 -3.2450289 -3.2450289 -3.2396746 -3.2396746 -3.2141957 -3.2141957 -1.9872942 -1.9872942 -1.9839185 -1.9839185 -1.9831749 -1.9831749 -1.9815505 -1.9815505 -1.9778988 -1.9778988 -1.9778350 -1.9778350 -1.9772123 -1.9772123 -1.9765706 -1.9765706 -1.9745346 -1.9745346 -1.9732188 -1.9732188 -0.3118546 -0.3118546 -0.2159440 -0.2159440 0.2898083 0.2898083 0.3756166 0.3756166 0.4868838 0.4868838 0.5046509 0.5046509 0.5332857 0.5332857 0.5778259 0.5778259 0.6100334 0.6100334 0.7245611 0.7245611 0.8911052 0.8911052 0.8975526 0.8975526 0.9552479 0.9552479 1.1966719 1.1966719 1.3548117 1.3548117 1.4087611 1.4087611 1.5528581 1.5528581 1.5938027 1.5938027 1.6529154 1.6529154 1.7029798 1.7029798 1.8034668 1.8034668 1.8942953 1.8942953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09692 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252275 -5.7252275 -3.2450331 -3.2450331 -3.2396742 -3.2396742 -3.2141953 -3.2141953 -1.9872915 -1.9872915 -1.9839196 -1.9839196 -1.9831712 -1.9831712 -1.9815516 -1.9815516 -1.9779000 -1.9779000 -1.9778360 -1.9778360 -1.9772121 -1.9772121 -1.9765696 -1.9765696 -1.9745345 -1.9745345 -1.9732186 -1.9732186 -0.3117426 -0.3117426 -0.2158135 -0.2158135 0.2899075 0.2899075 0.3756230 0.3756230 0.4869329 0.4869329 0.5044649 0.5044649 0.5332868 0.5332868 0.5779531 0.5779531 0.6100182 0.6100182 0.7245395 0.7245395 0.8903666 0.8903666 0.8968984 0.8968984 0.9552335 0.9552335 1.1967024 1.1967024 1.3549458 1.3549458 1.4097760 1.4097760 1.5525334 1.5525334 1.5933715 1.5933715 1.6533653 1.6533653 1.7023392 1.7023392 1.8032160 1.8032160 1.8935146 1.8935146 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09747 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252271 -5.7252271 -3.2450373 -3.2450373 -3.2396737 -3.2396737 -3.2141949 -3.2141949 -1.9872887 -1.9872887 -1.9839208 -1.9839208 -1.9831675 -1.9831675 -1.9815527 -1.9815527 -1.9779013 -1.9779013 -1.9778371 -1.9778371 -1.9772118 -1.9772118 -1.9765686 -1.9765686 -1.9745344 -1.9745344 -1.9732184 -1.9732184 -0.3116299 -0.3116299 -0.2156822 -0.2156822 0.2900072 0.2900072 0.3756292 0.3756292 0.4869822 0.4869822 0.5042794 0.5042794 0.5332878 0.5332878 0.5780787 0.5780787 0.6100032 0.6100032 0.7245176 0.7245176 0.8896288 0.8896288 0.8962422 0.8962422 0.9552202 0.9552202 1.1967321 1.1967321 1.3550797 1.3550797 1.4107903 1.4107903 1.5521949 1.5521949 1.5929395 1.5929395 1.6538322 1.6538322 1.7017019 1.7017019 1.8029620 1.8029620 1.8927374 1.8927374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09802 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252268 -5.7252268 -3.2450415 -3.2450415 -3.2396732 -3.2396732 -3.2141946 -3.2141946 -1.9872859 -1.9872859 -1.9839219 -1.9839219 -1.9831638 -1.9831638 -1.9815538 -1.9815538 -1.9779026 -1.9779026 -1.9778381 -1.9778381 -1.9772115 -1.9772115 -1.9765675 -1.9765675 -1.9745343 -1.9745343 -1.9732182 -1.9732182 -0.3115166 -0.3115166 -0.2155502 -0.2155502 0.2901075 0.2901075 0.3756352 0.3756352 0.4870315 0.4870315 0.5040943 0.5040943 0.5332888 0.5332888 0.5782026 0.5782026 0.6099887 0.6099887 0.7244954 0.7244954 0.8888918 0.8888918 0.8955842 0.8955842 0.9552081 0.9552081 1.1967612 1.1967612 1.3552134 1.3552134 1.4118039 1.4118039 1.5518429 1.5518429 1.5925066 1.5925066 1.6543156 1.6543156 1.7010678 1.7010678 1.8027046 1.8027046 1.8919638 1.8919638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09857 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252265 -5.7252265 -3.2450458 -3.2450458 -3.2396728 -3.2396728 -3.2141942 -3.2141942 -1.9872831 -1.9872831 -1.9839231 -1.9839231 -1.9831601 -1.9831601 -1.9815549 -1.9815549 -1.9779038 -1.9779038 -1.9778391 -1.9778391 -1.9772113 -1.9772113 -1.9765665 -1.9765665 -1.9745343 -1.9745343 -1.9732180 -1.9732180 -0.3114027 -0.3114027 -0.2154175 -0.2154175 0.2902082 0.2902082 0.3756410 0.3756410 0.4870809 0.4870809 0.5039096 0.5039096 0.5332898 0.5332898 0.5783249 0.5783249 0.6099744 0.6099744 0.7244728 0.7244728 0.8881557 0.8881557 0.8949243 0.8949243 0.9551971 0.9551971 1.1967897 1.1967897 1.3553469 1.3553469 1.4128165 1.4128165 1.5514775 1.5514775 1.5920732 1.5920732 1.6548155 1.6548155 1.7004369 1.7004369 1.8024438 1.8024438 1.8911938 1.8911938 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09912 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252261 -5.7252261 -3.2450501 -3.2450501 -3.2396723 -3.2396723 -3.2141938 -3.2141938 -1.9872802 -1.9872802 -1.9839242 -1.9839242 -1.9831564 -1.9831564 -1.9815560 -1.9815560 -1.9779051 -1.9779051 -1.9778402 -1.9778402 -1.9772110 -1.9772110 -1.9765654 -1.9765654 -1.9745342 -1.9745342 -1.9732178 -1.9732178 -0.3112882 -0.3112882 -0.2152841 -0.2152841 0.2903094 0.2903094 0.3756466 0.3756466 0.4871304 0.4871304 0.5037253 0.5037253 0.5332907 0.5332907 0.5784456 0.5784456 0.6099606 0.6099606 0.7244499 0.7244499 0.8874204 0.8874204 0.8942627 0.8942627 0.9551872 0.9551872 1.1968175 1.1968175 1.3554802 1.3554802 1.4138280 1.4138280 1.5510992 1.5510992 1.5916392 1.5916392 1.6553314 1.6553314 1.6998092 1.6998092 1.8021798 1.8021798 1.8904274 1.8904274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09967 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252258 -5.7252258 -3.2450544 -3.2450544 -3.2396718 -3.2396718 -3.2141934 -3.2141934 -1.9872774 -1.9872774 -1.9839254 -1.9839254 -1.9831526 -1.9831526 -1.9815572 -1.9815572 -1.9779064 -1.9779064 -1.9778412 -1.9778412 -1.9772107 -1.9772107 -1.9765644 -1.9765644 -1.9745341 -1.9745341 -1.9732176 -1.9732176 -0.3111730 -0.3111730 -0.2151499 -0.2151499 0.2904111 0.2904111 0.3756519 0.3756519 0.4871800 0.4871800 0.5035414 0.5035414 0.5332915 0.5332915 0.5785646 0.5785646 0.6099471 0.6099471 0.7244267 0.7244267 0.8866860 0.8866860 0.8935993 0.8935993 0.9551785 0.9551785 1.1968446 1.1968446 1.3556134 1.3556134 1.4148383 1.4148383 1.5507081 1.5507081 1.5912048 1.5912048 1.6558631 1.6558631 1.6991846 1.6991846 1.8019124 1.8019124 1.8896646 1.8896646 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10022 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252255 -5.7252255 -3.2450587 -3.2450587 -3.2396714 -3.2396714 -3.2141930 -3.2141930 -1.9872745 -1.9872745 -1.9839266 -1.9839266 -1.9831488 -1.9831488 -1.9815583 -1.9815583 -1.9779077 -1.9779077 -1.9778423 -1.9778423 -1.9772104 -1.9772104 -1.9765633 -1.9765633 -1.9745340 -1.9745340 -1.9732174 -1.9732174 -0.3110572 -0.3110572 -0.2150150 -0.2150150 0.2905134 0.2905134 0.3756570 0.3756570 0.4872296 0.4872296 0.5033580 0.5033580 0.5332923 0.5332923 0.5786819 0.5786819 0.6099339 0.6099339 0.7244032 0.7244032 0.8859525 0.8859525 0.8929344 0.8929344 0.9551707 0.9551707 1.1968711 1.1968711 1.3557465 1.3557465 1.4158472 1.4158472 1.5503046 1.5503046 1.5907702 1.5907702 1.6564103 1.6564103 1.6985632 1.6985632 1.8016417 1.8016417 1.8889055 1.8889055 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10077 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252251 -5.7252251 -3.2450630 -3.2450630 -3.2396709 -3.2396709 -3.2141926 -3.2141926 -1.9872716 -1.9872716 -1.9839277 -1.9839277 -1.9831450 -1.9831450 -1.9815594 -1.9815594 -1.9779090 -1.9779090 -1.9778433 -1.9778433 -1.9772101 -1.9772101 -1.9765622 -1.9765622 -1.9745339 -1.9745339 -1.9732171 -1.9732171 -0.3109408 -0.3109408 -0.2148794 -0.2148794 0.2906161 0.2906161 0.3756619 0.3756619 0.4872794 0.4872794 0.5031750 0.5031750 0.5332930 0.5332930 0.5787975 0.5787975 0.6099212 0.6099212 0.7243793 0.7243793 0.8852201 0.8852201 0.8922678 0.8922678 0.9551640 0.9551640 1.1968969 1.1968969 1.3558794 1.3558794 1.4168545 1.4168545 1.5498890 1.5498890 1.5903355 1.5903355 1.6569727 1.6569727 1.6979448 1.6979448 1.8013678 1.8013678 1.8881501 1.8881501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10132 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252248 -5.7252248 -3.2450674 -3.2450674 -3.2396704 -3.2396704 -3.2141922 -3.2141922 -1.9872688 -1.9872688 -1.9839289 -1.9839289 -1.9831412 -1.9831412 -1.9815606 -1.9815606 -1.9779103 -1.9779103 -1.9778444 -1.9778444 -1.9772099 -1.9772099 -1.9765612 -1.9765612 -1.9745338 -1.9745338 -1.9732169 -1.9732169 -0.3108238 -0.3108238 -0.2147430 -0.2147430 0.2907193 0.2907193 0.3756665 0.3756665 0.4873291 0.4873291 0.5029924 0.5029924 0.5332937 0.5332937 0.5789114 0.5789114 0.6099088 0.6099088 0.7243551 0.7243551 0.8844886 0.8844886 0.8915996 0.8915996 0.9551583 0.9551583 1.1969220 1.1969220 1.3560122 1.3560122 1.4178601 1.4178601 1.5494615 1.5494615 1.5899009 1.5899009 1.6575500 1.6575500 1.6973295 1.6973295 1.8010905 1.8010905 1.8873984 1.8873984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10187 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252244 -5.7252244 -3.2450718 -3.2450718 -3.2396699 -3.2396699 -3.2141918 -3.2141918 -1.9872659 -1.9872659 -1.9839301 -1.9839301 -1.9831374 -1.9831374 -1.9815617 -1.9815617 -1.9779116 -1.9779116 -1.9778454 -1.9778454 -1.9772096 -1.9772096 -1.9765601 -1.9765601 -1.9745338 -1.9745338 -1.9732167 -1.9732167 -0.3107061 -0.3107061 -0.2146059 -0.2146059 0.2908231 0.2908231 0.3756709 0.3756709 0.4873790 0.4873790 0.5028102 0.5028102 0.5332944 0.5332944 0.5790235 0.5790235 0.6098969 0.6098969 0.7243305 0.7243305 0.8837583 0.8837583 0.8909300 0.8909300 0.9551536 0.9551536 1.1969464 1.1969464 1.3561449 1.3561449 1.4188638 1.4188638 1.5490224 1.5490224 1.5894665 1.5894665 1.6581418 1.6581418 1.6967171 1.6967171 1.8008100 1.8008100 1.8866504 1.8866504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10242 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252241 -5.7252241 -3.2450762 -3.2450762 -3.2396695 -3.2396695 -3.2141915 -3.2141915 -1.9872629 -1.9872629 -1.9839313 -1.9839313 -1.9831335 -1.9831335 -1.9815628 -1.9815628 -1.9779129 -1.9779129 -1.9778465 -1.9778465 -1.9772093 -1.9772093 -1.9765590 -1.9765590 -1.9745337 -1.9745337 -1.9732165 -1.9732165 -0.3105879 -0.3105879 -0.2144681 -0.2144681 0.2909273 0.2909273 0.3756750 0.3756750 0.4874288 0.4874288 0.5026285 0.5026285 0.5332949 0.5332949 0.5791338 0.5791338 0.6098853 0.6098853 0.7243055 0.7243055 0.8830290 0.8830290 0.8902589 0.8902589 0.9551499 0.9551499 1.1969702 1.1969702 1.3562775 1.3562775 1.4198655 1.4198655 1.5485721 1.5485721 1.5890325 1.5890325 1.6587480 1.6587480 1.6961078 1.6961078 1.8005263 1.8005263 1.8859062 1.8859062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10297 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252238 -5.7252238 -3.2450806 -3.2450806 -3.2396690 -3.2396690 -3.2141911 -3.2141911 -1.9872600 -1.9872600 -1.9839325 -1.9839325 -1.9831297 -1.9831297 -1.9815640 -1.9815640 -1.9779143 -1.9779143 -1.9778476 -1.9778476 -1.9772090 -1.9772090 -1.9765579 -1.9765579 -1.9745336 -1.9745336 -1.9732163 -1.9732163 -0.3104690 -0.3104690 -0.2143295 -0.2143295 0.2910320 0.2910320 0.3756789 0.3756789 0.4874788 0.4874788 0.5024472 0.5024472 0.5332955 0.5332955 0.5792424 0.5792424 0.6098742 0.6098742 0.7242802 0.7242802 0.8823008 0.8823008 0.8895865 0.8895865 0.9551471 0.9551471 1.1969932 1.1969932 1.3564100 1.3564100 1.4208649 1.4208649 1.5481108 1.5481108 1.5885990 1.5885990 1.6593681 1.6593681 1.6955013 1.6955013 1.8002393 1.8002393 1.8851658 1.8851658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10352 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252234 -5.7252234 -3.2450850 -3.2450850 -3.2396685 -3.2396685 -3.2141907 -3.2141907 -1.9872571 -1.9872571 -1.9839337 -1.9839337 -1.9831258 -1.9831258 -1.9815652 -1.9815652 -1.9779156 -1.9779156 -1.9778486 -1.9778486 -1.9772087 -1.9772087 -1.9765568 -1.9765568 -1.9745335 -1.9745335 -1.9732161 -1.9732161 -0.3103495 -0.3103495 -0.2141902 -0.2141902 0.2911372 0.2911372 0.3756825 0.3756825 0.4875287 0.4875287 0.5022664 0.5022664 0.5332960 0.5332960 0.5793492 0.5793492 0.6098634 0.6098634 0.7242545 0.7242545 0.8815738 0.8815738 0.8889127 0.8889127 0.9551451 0.9551451 1.1970155 1.1970155 1.3565425 1.3565425 1.4218619 1.4218619 1.5476388 1.5476388 1.5881662 1.5881662 1.6600019 1.6600019 1.6948977 1.6948977 1.7999491 1.7999491 1.8844293 1.8844293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10407 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252231 -5.7252231 -3.2450895 -3.2450895 -3.2396680 -3.2396680 -3.2141903 -3.2141903 -1.9872541 -1.9872541 -1.9839349 -1.9839349 -1.9831219 -1.9831219 -1.9815663 -1.9815663 -1.9779169 -1.9779169 -1.9778497 -1.9778497 -1.9772084 -1.9772084 -1.9765557 -1.9765557 -1.9745334 -1.9745334 -1.9732158 -1.9732158 -0.3102294 -0.3102294 -0.2140502 -0.2140502 0.2912430 0.2912430 0.3756859 0.3756859 0.4875787 0.4875787 0.5020860 0.5020860 0.5332964 0.5332964 0.5794541 0.5794541 0.6098531 0.6098531 0.7242285 0.7242285 0.8808479 0.8808479 0.8882376 0.8882376 0.9551441 0.9551441 1.1970372 1.1970372 1.3566748 1.3566748 1.4228564 1.4228564 1.5471565 1.5471565 1.5877342 1.5877342 1.6606490 1.6606490 1.6942969 1.6942969 1.7996556 1.7996556 1.8836966 1.8836966 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10463 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252227 -5.7252227 -3.2450940 -3.2450940 -3.2396675 -3.2396675 -3.2141898 -3.2141898 -1.9872511 -1.9872511 -1.9839361 -1.9839361 -1.9831180 -1.9831180 -1.9815675 -1.9815675 -1.9779183 -1.9779183 -1.9778508 -1.9778508 -1.9772082 -1.9772082 -1.9765546 -1.9765546 -1.9745333 -1.9745333 -1.9732156 -1.9732156 -0.3101086 -0.3101086 -0.2139095 -0.2139095 0.2913492 0.2913492 0.3756890 0.3756890 0.4876288 0.4876288 0.5019060 0.5019060 0.5332968 0.5332968 0.5795572 0.5795572 0.6098433 0.6098433 0.7242020 0.7242020 0.8801233 0.8801233 0.8875613 0.8875613 0.9551440 0.9551440 1.1970581 1.1970581 1.3568071 1.3568071 1.4238481 1.4238481 1.5466640 1.5466640 1.5873034 1.5873034 1.6613093 1.6613093 1.6936990 1.6936990 1.7993590 1.7993590 1.8829678 1.8829678 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10518 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252224 -5.7252224 -3.2450985 -3.2450985 -3.2396670 -3.2396670 -3.2141894 -3.2141894 -1.9872482 -1.9872482 -1.9839373 -1.9839373 -1.9831140 -1.9831140 -1.9815686 -1.9815686 -1.9779196 -1.9779196 -1.9778519 -1.9778519 -1.9772079 -1.9772079 -1.9765535 -1.9765535 -1.9745332 -1.9745332 -1.9732154 -1.9732154 -0.3099873 -0.3099873 -0.2137680 -0.2137680 0.2914559 0.2914559 0.3756918 0.3756918 0.4876789 0.4876789 0.5017265 0.5017265 0.5332971 0.5332971 0.5796584 0.5796584 0.6098338 0.6098338 0.7241752 0.7241752 0.8794000 0.8794000 0.8868838 0.8868838 0.9551447 0.9551447 1.1970783 1.1970783 1.3569393 1.3569393 1.4248368 1.4248368 1.5461617 1.5461617 1.5868737 1.5868737 1.6619823 1.6619823 1.6931038 1.6931038 1.7990593 1.7990593 1.8822430 1.8822430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10573 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252220 -5.7252220 -3.2451030 -3.2451030 -3.2396665 -3.2396665 -3.2141890 -3.2141890 -1.9872452 -1.9872452 -1.9839385 -1.9839385 -1.9831100 -1.9831100 -1.9815698 -1.9815698 -1.9779209 -1.9779209 -1.9778530 -1.9778530 -1.9772076 -1.9772076 -1.9765524 -1.9765524 -1.9745332 -1.9745332 -1.9732152 -1.9732152 -0.3098653 -0.3098653 -0.2136258 -0.2136258 0.2915631 0.2915631 0.3756943 0.3756943 0.4877290 0.4877290 0.5015474 0.5015474 0.5332973 0.5332973 0.5797578 0.5797578 0.6098248 0.6098248 0.7241480 0.7241480 0.8786779 0.8786779 0.8862052 0.8862052 0.9551463 0.9551463 1.1970978 1.1970978 1.3570714 1.3570714 1.4258224 1.4258224 1.5456498 1.5456498 1.5864456 1.5864456 1.6626678 1.6626678 1.6925113 1.6925113 1.7987563 1.7987563 1.8815220 1.8815220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10628 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252217 -5.7252217 -3.2451075 -3.2451075 -3.2396661 -3.2396661 -3.2141886 -3.2141886 -1.9872422 -1.9872422 -1.9839397 -1.9839397 -1.9831061 -1.9831061 -1.9815710 -1.9815710 -1.9779223 -1.9779223 -1.9778541 -1.9778541 -1.9772073 -1.9772073 -1.9765513 -1.9765513 -1.9745331 -1.9745331 -1.9732149 -1.9732149 -0.3097427 -0.3097427 -0.2134829 -0.2134829 0.2916707 0.2916707 0.3756966 0.3756966 0.4877791 0.4877791 0.5013688 0.5013688 0.5332975 0.5332975 0.5798553 0.5798553 0.6098163 0.6098163 0.7241204 0.7241204 0.8779572 0.8779572 0.8855255 0.8855255 0.9551487 0.9551487 1.1971165 1.1971165 1.3572035 1.3572035 1.4268046 1.4268046 1.5451287 1.5451287 1.5860190 1.5860190 1.6633655 1.6633655 1.6919215 1.6919215 1.7984503 1.7984503 1.8808050 1.8808050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10683 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252213 -5.7252213 -3.2451121 -3.2451121 -3.2396656 -3.2396656 -3.2141882 -3.2141882 -1.9872391 -1.9872391 -1.9839410 -1.9839410 -1.9831021 -1.9831021 -1.9815722 -1.9815722 -1.9779237 -1.9779237 -1.9778552 -1.9778552 -1.9772070 -1.9772070 -1.9765501 -1.9765501 -1.9745330 -1.9745330 -1.9732147 -1.9732147 -0.3096195 -0.3096195 -0.2133393 -0.2133393 0.2917789 0.2917789 0.3756986 0.3756986 0.4878292 0.4878292 0.5011906 0.5011906 0.5332977 0.5332977 0.5799508 0.5799508 0.6098082 0.6098082 0.7240924 0.7240924 0.8772378 0.8772378 0.8848448 0.8848448 0.9551519 0.9551519 1.1971346 1.1971346 1.3573355 1.3573355 1.4277834 1.4277834 1.5445986 1.5445986 1.5855942 1.5855942 1.6640752 1.6640752 1.6913344 1.6913344 1.7981411 1.7981411 1.8800921 1.8800921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10738 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252209 -5.7252209 -3.2451167 -3.2451167 -3.2396651 -3.2396651 -3.2141878 -3.2141878 -1.9872361 -1.9872361 -1.9839422 -1.9839422 -1.9830981 -1.9830981 -1.9815734 -1.9815734 -1.9779250 -1.9779250 -1.9778563 -1.9778563 -1.9772067 -1.9772067 -1.9765490 -1.9765490 -1.9745329 -1.9745329 -1.9732145 -1.9732145 -0.3094957 -0.3094957 -0.2131949 -0.2131949 0.2918876 0.2918876 0.3757002 0.3757002 0.4878794 0.4878794 0.5010129 0.5010129 0.5332978 0.5332978 0.5800444 0.5800444 0.6098006 0.6098006 0.7240640 0.7240640 0.8765198 0.8765198 0.8841630 0.8841630 0.9551558 0.9551558 1.1971519 1.1971519 1.3574674 1.3574674 1.4287584 1.4287584 1.5440598 1.5440598 1.5851715 1.5851715 1.6647964 1.6647964 1.6907498 1.6907498 1.7978288 1.7978288 1.8793831 1.8793831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10793 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252206 -5.7252206 -3.2451213 -3.2451213 -3.2396646 -3.2396646 -3.2141874 -3.2141874 -1.9872330 -1.9872330 -1.9839434 -1.9839434 -1.9830940 -1.9830940 -1.9815746 -1.9815746 -1.9779264 -1.9779264 -1.9778574 -1.9778574 -1.9772064 -1.9772064 -1.9765479 -1.9765479 -1.9745328 -1.9745328 -1.9732143 -1.9732143 -0.3093712 -0.3093712 -0.2130498 -0.2130498 0.2919967 0.2919967 0.3757016 0.3757016 0.4879295 0.4879295 0.5008356 0.5008356 0.5332978 0.5332978 0.5801361 0.5801361 0.6097935 0.6097935 0.7240352 0.7240352 0.8758033 0.8758033 0.8834803 0.8834803 0.9551606 0.9551606 1.1971684 1.1971684 1.3575993 1.3575993 1.4297294 1.4297294 1.5435124 1.5435124 1.5847510 1.5847510 1.6655290 1.6655290 1.6901678 1.6901678 1.7975135 1.7975135 1.8786782 1.8786782 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10848 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252202 -5.7252202 -3.2451259 -3.2451259 -3.2396640 -3.2396640 -3.2141870 -3.2141870 -1.9872300 -1.9872300 -1.9839447 -1.9839447 -1.9830900 -1.9830900 -1.9815758 -1.9815758 -1.9779278 -1.9779278 -1.9778585 -1.9778585 -1.9772061 -1.9772061 -1.9765467 -1.9765467 -1.9745327 -1.9745327 -1.9732140 -1.9732140 -0.3092461 -0.3092461 -0.2129040 -0.2129040 0.2921063 0.2921063 0.3757027 0.3757027 0.4879797 0.4879797 0.5006588 0.5006588 0.5332978 0.5332978 0.5802258 0.5802258 0.6097868 0.6097868 0.7240060 0.7240060 0.8750882 0.8750882 0.8827967 0.8827967 0.9551660 0.9551660 1.1971843 1.1971843 1.3577311 1.3577311 1.4306963 1.4306963 1.5429569 1.5429569 1.5843330 1.5843330 1.6662727 1.6662727 1.6895884 1.6895884 1.7971951 1.7971951 1.8779774 1.8779774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10903 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252199 -5.7252199 -3.2451305 -3.2451305 -3.2396635 -3.2396635 -3.2141866 -3.2141866 -1.9872269 -1.9872269 -1.9839459 -1.9839459 -1.9830859 -1.9830859 -1.9815770 -1.9815770 -1.9779292 -1.9779292 -1.9778596 -1.9778596 -1.9772058 -1.9772058 -1.9765456 -1.9765456 -1.9745326 -1.9745326 -1.9732138 -1.9732138 -0.3091205 -0.3091205 -0.2127574 -0.2127574 0.2922164 0.2922164 0.3757034 0.3757034 0.4880298 0.4880298 0.5004825 0.5004825 0.5332978 0.5332978 0.5803135 0.5803135 0.6097806 0.6097806 0.7239763 0.7239763 0.8743746 0.8743746 0.8821123 0.8821123 0.9551722 0.9551722 1.1971993 1.1971993 1.3578628 1.3578628 1.4316588 1.4316588 1.5423934 1.5423934 1.5839176 1.5839176 1.6670273 1.6670273 1.6890114 1.6890114 1.7968737 1.7968737 1.8772806 1.8772806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10958 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252196 -5.7252196 -3.2451358 -3.2451358 -3.2396635 -3.2396635 -3.2141864 -3.2141864 -1.9872289 -1.9872289 -1.9839577 -1.9839577 -1.9830830 -1.9830830 -1.9816049 -1.9816049 -1.9779435 -1.9779435 -1.9778625 -1.9778625 -1.9772114 -1.9772114 -1.9765549 -1.9765549 -1.9745406 -1.9745406 -1.9732182 -1.9732182 -0.3089943 -0.3089943 -0.2126102 -0.2126102 0.2923268 0.2923268 0.3757037 0.3757037 0.4880794 0.4880794 0.5003022 0.5003022 0.5332959 0.5332959 0.5803990 0.5803990 0.6097665 0.6097665 0.7239451 0.7239451 0.8736610 0.8736610 0.8814270 0.8814270 0.9551773 0.9551773 1.1972136 1.1972136 1.3579930 1.3579930 1.4326166 1.4326166 1.5418211 1.5418211 1.5835047 1.5835047 1.6677917 1.6677917 1.6884361 1.6884361 1.7965490 1.7965490 1.8765865 1.8765865 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11013 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252192 -5.7252192 -3.2451405 -3.2451405 -3.2396630 -3.2396630 -3.2141859 -3.2141859 -1.9872258 -1.9872258 -1.9839589 -1.9839589 -1.9830789 -1.9830789 -1.9816061 -1.9816061 -1.9779449 -1.9779449 -1.9778636 -1.9778636 -1.9772111 -1.9772111 -1.9765537 -1.9765537 -1.9745406 -1.9745406 -1.9732180 -1.9732180 -0.3088674 -0.3088674 -0.2124622 -0.2124622 0.2924378 0.2924378 0.3757038 0.3757038 0.4881295 0.4881295 0.5001268 0.5001268 0.5332958 0.5332958 0.5804827 0.5804827 0.6097613 0.6097613 0.7239146 0.7239146 0.8729505 0.8729505 0.8807410 0.8807410 0.9551849 0.9551849 1.1972272 1.1972272 1.3581246 1.3581246 1.4335697 1.4335697 1.5412424 1.5412424 1.5830954 1.5830954 1.6685670 1.6685670 1.6878639 1.6878639 1.7962216 1.7962216 1.8758980 1.8758980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11068 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252189 -5.7252189 -3.2451452 -3.2451452 -3.2396625 -3.2396625 -3.2141855 -3.2141855 -1.9872227 -1.9872227 -1.9839602 -1.9839602 -1.9830748 -1.9830748 -1.9816073 -1.9816073 -1.9779463 -1.9779463 -1.9778647 -1.9778647 -1.9772108 -1.9772108 -1.9765526 -1.9765526 -1.9745405 -1.9745405 -1.9732178 -1.9732178 -0.3087399 -0.3087399 -0.2123134 -0.2123134 0.2925494 0.2925494 0.3757036 0.3757036 0.4881796 0.4881796 0.4999518 0.4999518 0.5332955 0.5332955 0.5805643 0.5805643 0.6097565 0.6097565 0.7238837 0.7238837 0.8722415 0.8722415 0.8800542 0.8800542 0.9551932 0.9551932 1.1972400 1.1972400 1.3582561 1.3582561 1.4345178 1.4345178 1.5406565 1.5406565 1.5826895 1.5826895 1.6693524 1.6693524 1.6872942 1.6872942 1.7958913 1.7958913 1.8752137 1.8752137 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11123 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252185 -5.7252185 -3.2451499 -3.2451499 -3.2396620 -3.2396620 -3.2141851 -3.2141851 -1.9872196 -1.9872196 -1.9839615 -1.9839615 -1.9830707 -1.9830707 -1.9816086 -1.9816086 -1.9779478 -1.9779478 -1.9778658 -1.9778658 -1.9772105 -1.9772105 -1.9765514 -1.9765514 -1.9745404 -1.9745404 -1.9732176 -1.9732176 -0.3086117 -0.3086117 -0.2121640 -0.2121640 0.2926614 0.2926614 0.3757031 0.3757031 0.4882297 0.4882297 0.4997774 0.4997774 0.5332952 0.5332952 0.5806440 0.5806440 0.6097523 0.6097523 0.7238522 0.7238522 0.8715342 0.8715342 0.8793668 0.8793668 0.9552022 0.9552022 1.1972520 1.1972520 1.3583875 1.3583875 1.4354605 1.4354605 1.5400636 1.5400636 1.5822872 1.5822872 1.6701475 1.6701475 1.6867267 1.6867267 1.7955580 1.7955580 1.8745336 1.8745336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11178 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252181 -5.7252181 -3.2451546 -3.2451546 -3.2396615 -3.2396615 -3.2141847 -3.2141847 -1.9872165 -1.9872165 -1.9839628 -1.9839628 -1.9830665 -1.9830665 -1.9816098 -1.9816098 -1.9779492 -1.9779492 -1.9778670 -1.9778670 -1.9772102 -1.9772102 -1.9765503 -1.9765503 -1.9745403 -1.9745403 -1.9732173 -1.9732173 -0.3084830 -0.3084830 -0.2120138 -0.2120138 0.2927739 0.2927739 0.3757022 0.3757022 0.4882797 0.4882797 0.4996034 0.4996034 0.5332948 0.5332948 0.5807215 0.5807215 0.6097486 0.6097486 0.7238204 0.7238204 0.8708286 0.8708286 0.8786787 0.8786787 0.9552119 0.9552119 1.1972633 1.1972633 1.3585188 1.3585188 1.4363977 1.4363977 1.5394639 1.5394639 1.5818888 1.5818888 1.6709521 1.6709521 1.6861615 1.6861615 1.7952219 1.7952219 1.8738577 1.8738577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11233 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252177 -5.7252177 -3.2451594 -3.2451594 -3.2396609 -3.2396609 -3.2141842 -3.2141842 -1.9872133 -1.9872133 -1.9839641 -1.9839641 -1.9830623 -1.9830623 -1.9816110 -1.9816110 -1.9779506 -1.9779506 -1.9778681 -1.9778681 -1.9772099 -1.9772099 -1.9765491 -1.9765491 -1.9745403 -1.9745403 -1.9732171 -1.9732171 -0.3083536 -0.3083536 -0.2118629 -0.2118629 0.2928869 0.2928869 0.3757010 0.3757010 0.4883298 0.4883298 0.4994298 0.4994298 0.5332944 0.5332944 0.5807970 0.5807970 0.6097453 0.6097453 0.7237881 0.7237881 0.8701246 0.8701246 0.8779900 0.8779900 0.9552222 0.9552222 1.1972738 1.1972738 1.3586501 1.3586501 1.4373291 1.4373291 1.5388577 1.5388577 1.5814945 1.5814945 1.6717661 1.6717661 1.6855986 1.6855986 1.7948829 1.7948829 1.8731861 1.8731861 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11289 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252174 -5.7252174 -3.2451641 -3.2451641 -3.2396604 -3.2396604 -3.2141838 -3.2141838 -1.9872102 -1.9872102 -1.9839654 -1.9839654 -1.9830581 -1.9830581 -1.9816123 -1.9816123 -1.9779521 -1.9779521 -1.9778692 -1.9778692 -1.9772096 -1.9772096 -1.9765479 -1.9765479 -1.9745402 -1.9745402 -1.9732169 -1.9732169 -0.3082236 -0.3082236 -0.2117112 -0.2117112 0.2930003 0.2930003 0.3756994 0.3756994 0.4883797 0.4883797 0.4992568 0.4992568 0.5332940 0.5332940 0.5808704 0.5808704 0.6097426 0.6097426 0.7237553 0.7237553 0.8694224 0.8694224 0.8773008 0.8773008 0.9552332 0.9552332 1.1972835 1.1972835 1.3587812 1.3587812 1.4382545 1.4382545 1.5382451 1.5382451 1.5811046 1.5811046 1.6725890 1.6725890 1.6850379 1.6850379 1.7945410 1.7945410 1.8725187 1.8725187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11344 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252170 -5.7252170 -3.2451689 -3.2451689 -3.2396599 -3.2396599 -3.2141834 -3.2141834 -1.9872070 -1.9872070 -1.9839667 -1.9839667 -1.9830539 -1.9830539 -1.9816135 -1.9816135 -1.9779535 -1.9779535 -1.9778704 -1.9778704 -1.9772093 -1.9772093 -1.9765468 -1.9765468 -1.9745401 -1.9745401 -1.9732166 -1.9732166 -0.3080930 -0.3080930 -0.2115589 -0.2115589 0.2931143 0.2931143 0.3756975 0.3756975 0.4884296 0.4884296 0.4990842 0.4990842 0.5332934 0.5332934 0.5809417 0.5809417 0.6097404 0.6097404 0.7237220 0.7237220 0.8687219 0.8687219 0.8766111 0.8766111 0.9552447 0.9552447 1.1972924 1.1972924 1.3589123 1.3589123 1.4391735 1.4391735 1.5376264 1.5376264 1.5807194 1.5807194 1.6734208 1.6734208 1.6844793 1.6844793 1.7941964 1.7941964 1.8718556 1.8718556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11399 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252166 -5.7252166 -3.2451735 -3.2451735 -3.2396593 -3.2396593 -3.2141827 -3.2141827 -1.9872018 -1.9872018 -1.9839647 -1.9839647 -1.9830497 -1.9830497 -1.9815918 -1.9815918 -1.9779447 -1.9779447 -1.9778577 -1.9778577 -1.9772075 -1.9772075 -1.9765344 -1.9765344 -1.9745399 -1.9745399 -1.9732034 -1.9732034 -0.3079617 -0.3079617 -0.2114057 -0.2114057 0.2932294 0.2932294 0.3756953 0.3756953 0.4884799 0.4884799 0.4989135 0.4989135 0.5332942 0.5332942 0.5810119 0.5810119 0.6097446 0.6097446 0.7236902 0.7236902 0.8680237 0.8680237 0.8759214 0.8759214 0.9552575 0.9552575 1.1973007 1.1973007 1.3590432 1.3590432 1.4400863 1.4400863 1.5370020 1.5370020 1.5803399 1.5803399 1.6742624 1.6742624 1.6839232 1.6839232 1.7938494 1.7938494 1.8711971 1.8711971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11454 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252162 -5.7252162 -3.2451783 -3.2451783 -3.2396588 -3.2396588 -3.2141822 -3.2141822 -1.9871986 -1.9871986 -1.9839660 -1.9839660 -1.9830454 -1.9830454 -1.9815931 -1.9815931 -1.9779462 -1.9779462 -1.9778588 -1.9778588 -1.9772072 -1.9772072 -1.9765332 -1.9765332 -1.9745398 -1.9745398 -1.9732032 -1.9732032 -0.3078299 -0.3078299 -0.2112519 -0.2112519 0.2933442 0.2933442 0.3756927 0.3756927 0.4885297 0.4885297 0.4987419 0.4987419 0.5332935 0.5332935 0.5810789 0.5810789 0.6097434 0.6097434 0.7236560 0.7236560 0.8673268 0.8673268 0.8752307 0.8752307 0.9552703 0.9552703 1.1973081 1.1973081 1.3591740 1.3591740 1.4409919 1.4409919 1.5363716 1.5363716 1.5799649 1.5799649 1.6751111 1.6751111 1.6833689 1.6833689 1.7934993 1.7934993 1.8705426 1.8705426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11509 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252158 -5.7252158 -3.2451831 -3.2451831 -3.2396582 -3.2396582 -3.2141818 -3.2141818 -1.9871954 -1.9871954 -1.9839673 -1.9839673 -1.9830412 -1.9830412 -1.9815944 -1.9815944 -1.9779477 -1.9779477 -1.9778600 -1.9778600 -1.9772069 -1.9772069 -1.9765320 -1.9765320 -1.9745397 -1.9745397 -1.9732030 -1.9732030 -0.3076975 -0.3076975 -0.2110974 -0.2110974 0.2934596 0.2934596 0.3756897 0.3756897 0.4885795 0.4885795 0.4985708 0.4985708 0.5332928 0.5332928 0.5811438 0.5811438 0.6097427 0.6097427 0.7236213 0.7236213 0.8666318 0.8666318 0.8745397 0.8745397 0.9552837 0.9552837 1.1973146 1.1973146 1.3593047 1.3593047 1.4418904 1.4418904 1.5357357 1.5357357 1.5795954 1.5795954 1.6759680 1.6759680 1.6828167 1.6828167 1.7931465 1.7931465 1.8698926 1.8698926 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11564 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252154 -5.7252154 -3.2451880 -3.2451880 -3.2396577 -3.2396577 -3.2141814 -3.2141814 -1.9871922 -1.9871922 -1.9839686 -1.9839686 -1.9830369 -1.9830369 -1.9815957 -1.9815957 -1.9779492 -1.9779492 -1.9778611 -1.9778611 -1.9772066 -1.9772066 -1.9765309 -1.9765309 -1.9745397 -1.9745397 -1.9732028 -1.9732028 -0.3075644 -0.3075644 -0.2109421 -0.2109421 0.2935754 0.2935754 0.3756863 0.3756863 0.4886291 0.4886291 0.4984001 0.4984001 0.5332921 0.5332921 0.5812064 0.5812064 0.6097426 0.6097426 0.7235861 0.7235861 0.8659386 0.8659386 0.8738483 0.8738483 0.9552977 0.9552977 1.1973204 1.1973204 1.3594353 1.3594353 1.4427814 1.4427814 1.5350945 1.5350945 1.5792317 1.5792317 1.6768327 1.6768327 1.6822665 1.6822665 1.7927911 1.7927911 1.8692469 1.8692469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11619 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252151 -5.7252151 -3.2451929 -3.2451929 -3.2396572 -3.2396572 -3.2141809 -3.2141809 -1.9871890 -1.9871890 -1.9839699 -1.9839699 -1.9830326 -1.9830326 -1.9815970 -1.9815970 -1.9779507 -1.9779507 -1.9778623 -1.9778623 -1.9772062 -1.9772062 -1.9765297 -1.9765297 -1.9745396 -1.9745396 -1.9732026 -1.9732026 -0.3074308 -0.3074308 -0.2107861 -0.2107861 0.2936916 0.2936916 0.3756825 0.3756825 0.4886787 0.4886787 0.4982300 0.4982300 0.5332912 0.5332912 0.5812669 0.5812669 0.6097429 0.6097429 0.7235504 0.7235504 0.8652474 0.8652474 0.8731566 0.8731566 0.9553122 0.9553122 1.1973253 1.1973253 1.3595657 1.3595657 1.4436647 1.4436647 1.5344481 1.5344481 1.5788741 1.5788741 1.6777051 1.6777051 1.6817183 1.6817183 1.7924330 1.7924330 1.8686056 1.8686056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11674 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252147 -5.7252147 -3.2451978 -3.2451978 -3.2396566 -3.2396566 -3.2141805 -3.2141805 -1.9871857 -1.9871857 -1.9839713 -1.9839713 -1.9830283 -1.9830283 -1.9815983 -1.9815983 -1.9779521 -1.9779521 -1.9778635 -1.9778635 -1.9772059 -1.9772059 -1.9765285 -1.9765285 -1.9745395 -1.9745395 -1.9732024 -1.9732024 -0.3072965 -0.3072965 -0.2106294 -0.2106294 0.2938084 0.2938084 0.3756784 0.3756784 0.4887282 0.4887282 0.4980604 0.4980604 0.5332904 0.5332904 0.5813252 0.5813252 0.6097438 0.6097438 0.7235141 0.7235141 0.8645581 0.8645581 0.8724647 0.8724647 0.9553273 0.9553273 1.1973294 1.1973294 1.3596959 1.3596959 1.4445400 1.4445400 1.5337967 1.5337967 1.5785230 1.5785230 1.6785850 1.6785850 1.6811721 1.6811721 1.7920724 1.7920724 1.8679687 1.8679687 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11729 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252143 -5.7252143 -3.2452027 -3.2452027 -3.2396561 -3.2396561 -3.2141800 -3.2141800 -1.9871825 -1.9871825 -1.9839726 -1.9839726 -1.9830239 -1.9830239 -1.9815996 -1.9815996 -1.9779536 -1.9779536 -1.9778647 -1.9778647 -1.9772056 -1.9772056 -1.9765273 -1.9765273 -1.9745394 -1.9745394 -1.9732022 -1.9732022 -0.3071616 -0.3071616 -0.2104720 -0.2104720 0.2939255 0.2939255 0.3756739 0.3756739 0.4887777 0.4887777 0.4978913 0.4978913 0.5332894 0.5332894 0.5813813 0.5813813 0.6097452 0.6097452 0.7234774 0.7234774 0.8638708 0.8638708 0.8717725 0.8717725 0.9553429 0.9553429 1.1973327 1.1973327 1.3598260 1.3598260 1.4454070 1.4454070 1.5331406 1.5331406 1.5781786 1.5781786 1.6794721 1.6794721 1.6806279 1.6806279 1.7917092 1.7917092 1.8673363 1.8673363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11784 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252139 -5.7252139 -3.2452077 -3.2452077 -3.2396556 -3.2396556 -3.2141796 -3.2141796 -1.9871792 -1.9871792 -1.9839740 -1.9839740 -1.9830196 -1.9830196 -1.9816009 -1.9816009 -1.9779551 -1.9779551 -1.9778658 -1.9778658 -1.9772053 -1.9772053 -1.9765261 -1.9765261 -1.9745393 -1.9745393 -1.9732019 -1.9732019 -0.3070261 -0.3070261 -0.2103139 -0.2103139 0.2940432 0.2940432 0.3756689 0.3756689 0.4888270 0.4888270 0.4977226 0.4977226 0.5332885 0.5332885 0.5814351 0.5814351 0.6097472 0.6097472 0.7234401 0.7234401 0.8631854 0.8631854 0.8710801 0.8710801 0.9553591 0.9553591 1.1973352 1.1973352 1.3599559 1.3599559 1.4462653 1.4462653 1.5324797 1.5324797 1.5778413 1.5778413 1.6800855 1.6800855 1.6803663 1.6803663 1.7913436 1.7913436 1.8667084 1.8667084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11839 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252135 -5.7252135 -3.2452127 -3.2452127 -3.2396550 -3.2396550 -3.2141791 -3.2141791 -1.9871759 -1.9871759 -1.9839753 -1.9839753 -1.9830152 -1.9830152 -1.9816023 -1.9816023 -1.9779566 -1.9779566 -1.9778670 -1.9778670 -1.9772050 -1.9772050 -1.9765249 -1.9765249 -1.9745392 -1.9745392 -1.9732017 -1.9732017 -0.3068900 -0.3068900 -0.2101550 -0.2101550 0.2941613 0.2941613 0.3756636 0.3756636 0.4888762 0.4888762 0.4975545 0.4975545 0.5332874 0.5332874 0.5814867 0.5814867 0.6097496 0.6097496 0.7234022 0.7234022 0.8625022 0.8625022 0.8703875 0.8703875 0.9553758 0.9553758 1.1973369 1.1973369 1.3600856 1.3600856 1.4471146 1.4471146 1.5318144 1.5318144 1.5775114 1.5775114 1.6795451 1.6795451 1.6812674 1.6812674 1.7909756 1.7909756 1.8660849 1.8660849 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11894 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252131 -5.7252131 -3.2452176 -3.2452176 -3.2396545 -3.2396545 -3.2141787 -3.2141787 -1.9871727 -1.9871727 -1.9839766 -1.9839766 -1.9830108 -1.9830108 -1.9816036 -1.9816036 -1.9779582 -1.9779582 -1.9778682 -1.9778682 -1.9772047 -1.9772047 -1.9765237 -1.9765237 -1.9745392 -1.9745392 -1.9732015 -1.9732015 -0.3067533 -0.3067533 -0.2099954 -0.2099954 0.2942799 0.2942799 0.3756579 0.3756579 0.4889253 0.4889253 0.4973869 0.4973869 0.5332863 0.5332863 0.5815361 0.5815361 0.6097526 0.6097526 0.7233639 0.7233639 0.8618209 0.8618209 0.8696949 0.8696949 0.9553930 0.9553930 1.1973377 1.1973377 1.3602152 1.3602152 1.4479547 1.4479547 1.5311448 1.5311448 1.5771892 1.5771892 1.6790065 1.6790065 1.6821751 1.6821751 1.7906052 1.7906052 1.8654660 1.8654660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11949 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252127 -5.7252127 -3.2452226 -3.2452226 -3.2396539 -3.2396539 -3.2141782 -3.2141782 -1.9871694 -1.9871694 -1.9839780 -1.9839780 -1.9830064 -1.9830064 -1.9816049 -1.9816049 -1.9779597 -1.9779597 -1.9778694 -1.9778694 -1.9772043 -1.9772043 -1.9765225 -1.9765225 -1.9745391 -1.9745391 -1.9732013 -1.9732013 -0.3066160 -0.3066160 -0.2098351 -0.2098351 0.2943989 0.2943989 0.3756517 0.3756517 0.4889743 0.4889743 0.4972198 0.4972198 0.5332852 0.5332852 0.5815832 0.5815832 0.6097561 0.6097561 0.7233250 0.7233250 0.8611418 0.8611418 0.8690021 0.8690021 0.9554107 0.9554107 1.1973377 1.1973377 1.3603445 1.3603445 1.4487851 1.4487851 1.5304710 1.5304710 1.5768750 1.5768750 1.6784698 1.6784698 1.6830893 1.6830893 1.7902325 1.7902325 1.8648515 1.8648515 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12004 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252123 -5.7252123 -3.2452277 -3.2452277 -3.2396534 -3.2396534 -3.2141778 -3.2141778 -1.9871661 -1.9871661 -1.9839793 -1.9839793 -1.9830020 -1.9830020 -1.9816062 -1.9816062 -1.9779612 -1.9779612 -1.9778706 -1.9778706 -1.9772040 -1.9772040 -1.9765213 -1.9765213 -1.9745390 -1.9745390 -1.9732011 -1.9732011 -0.3064781 -0.3064781 -0.2096741 -0.2096741 0.2945184 0.2945184 0.3756451 0.3756451 0.4890232 0.4890232 0.4970532 0.4970532 0.5332840 0.5332840 0.5816281 0.5816281 0.6097601 0.6097601 0.7232855 0.7232855 0.8604648 0.8604648 0.8683094 0.8683094 0.9554289 0.9554289 1.1973369 1.1973369 1.3604736 1.3604736 1.4496056 1.4496056 1.5297933 1.5297933 1.5765693 1.5765693 1.6779349 1.6779349 1.6840097 1.6840097 1.7898575 1.7898575 1.8642417 1.8642417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12059 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252120 -5.7252120 -3.2452327 -3.2452327 -3.2396529 -3.2396529 -3.2141773 -3.2141773 -1.9871627 -1.9871627 -1.9839807 -1.9839807 -1.9829976 -1.9829976 -1.9816076 -1.9816076 -1.9779627 -1.9779627 -1.9778718 -1.9778718 -1.9772037 -1.9772037 -1.9765201 -1.9765201 -1.9745389 -1.9745389 -1.9732009 -1.9732009 -0.3063395 -0.3063395 -0.2095123 -0.2095123 0.2946383 0.2946383 0.3756381 0.3756381 0.4890720 0.4890720 0.4968871 0.4968871 0.5332827 0.5332827 0.5816706 0.5816706 0.6097647 0.6097647 0.7232455 0.7232455 0.8597900 0.8597900 0.8676166 0.8676166 0.9554476 0.9554476 1.1973352 1.1973352 1.3606025 1.3606025 1.4504158 1.4504158 1.5291116 1.5291116 1.5762723 1.5762723 1.6774018 1.6774018 1.6849361 1.6849361 1.7894804 1.7894804 1.8636363 1.8636363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12115 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252116 -5.7252116 -3.2452378 -3.2452378 -3.2396523 -3.2396523 -3.2141769 -3.2141769 -1.9871594 -1.9871594 -1.9839821 -1.9839821 -1.9829931 -1.9829931 -1.9816089 -1.9816089 -1.9779642 -1.9779642 -1.9778730 -1.9778730 -1.9772034 -1.9772034 -1.9765189 -1.9765189 -1.9745388 -1.9745388 -1.9732007 -1.9732007 -0.3062004 -0.3062004 -0.2093499 -0.2093499 0.2947587 0.2947587 0.3756307 0.3756307 0.4891206 0.4891206 0.4967215 0.4967215 0.5332814 0.5332814 0.5817109 0.5817109 0.6097697 0.6097697 0.7232049 0.7232049 0.8591174 0.8591174 0.8669239 0.8669239 0.9554668 0.9554668 1.1973327 1.1973327 1.3607311 1.3607311 1.4512154 1.4512154 1.5284262 1.5284262 1.5759843 1.5759843 1.6768705 1.6768705 1.6858685 1.6858685 1.7891011 1.7891011 1.8630356 1.8630356 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12170 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252112 -5.7252112 -3.2452428 -3.2452428 -3.2396517 -3.2396517 -3.2141764 -3.2141764 -1.9871561 -1.9871561 -1.9839834 -1.9839834 -1.9829886 -1.9829886 -1.9816102 -1.9816102 -1.9779658 -1.9779658 -1.9778742 -1.9778742 -1.9772031 -1.9772031 -1.9765176 -1.9765176 -1.9745387 -1.9745387 -1.9732005 -1.9732005 -0.3060606 -0.3060606 -0.2091867 -0.2091867 0.2948795 0.2948795 0.3756228 0.3756228 0.4891690 0.4891690 0.4965564 0.4965564 0.5332801 0.5332801 0.5817489 0.5817489 0.6097752 0.6097752 0.7231637 0.7231637 0.8584469 0.8584469 0.8662312 0.8662312 0.9554864 0.9554864 1.1973293 1.1973293 1.3608595 1.3608595 1.4520039 1.4520039 1.5277373 1.5277373 1.5757059 1.5757059 1.6763409 1.6763409 1.6868065 1.6868065 1.7887198 1.7887198 1.8624395 1.8624395 1.9997912 1.9997912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12225 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252106 -5.7252106 -3.2452472 -3.2452472 -3.2396504 -3.2396504 -3.2141757 -3.2141757 -1.9871500 -1.9871500 -1.9839816 -1.9839816 -1.9829839 -1.9829839 -1.9815762 -1.9815762 -1.9779482 -1.9779482 -1.9778703 -1.9778703 -1.9772008 -1.9772008 -1.9765161 -1.9765161 -1.9745222 -1.9745222 -1.9731999 -1.9731999 -0.3059201 -0.3059201 -0.2090227 -0.2090227 0.2950017 0.2950017 0.3756147 0.3756147 0.4892177 0.4892177 0.4963968 0.4963968 0.5332800 0.5332800 0.5817881 0.5817881 0.6097846 0.6097846 0.7231261 0.7231261 0.8577829 0.8577829 0.8655388 0.8655388 0.9555070 0.9555070 1.1973255 1.1973255 1.3609888 1.3609888 1.4527813 1.4527813 1.5270453 1.5270453 1.5754374 1.5754374 1.6758133 1.6758133 1.6877500 1.6877500 1.7883366 1.7883366 1.8618490 1.8618490 1.9994512 1.9994512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12280 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252102 -5.7252102 -3.2452523 -3.2452523 -3.2396498 -3.2396498 -3.2141753 -3.2141753 -1.9871466 -1.9871466 -1.9839830 -1.9839830 -1.9829794 -1.9829794 -1.9815776 -1.9815776 -1.9779498 -1.9779498 -1.9778715 -1.9778715 -1.9772005 -1.9772005 -1.9765148 -1.9765148 -1.9745221 -1.9745221 -1.9731997 -1.9731997 -0.3057791 -0.3057791 -0.2088581 -0.2088581 0.2951235 0.2951235 0.3756059 0.3756059 0.4892659 0.4892659 0.4962327 0.4962327 0.5332785 0.5332785 0.5818214 0.5818214 0.6097911 0.6097911 0.7230837 0.7230837 0.8571170 0.8571170 0.8648464 0.8648464 0.9555276 0.9555276 1.1973204 1.1973204 1.3611166 1.3611166 1.4535468 1.4535468 1.5263496 1.5263496 1.5751789 1.5751789 1.6752872 1.6752872 1.6886987 1.6886987 1.7879513 1.7879513 1.8612622 1.8612622 1.9991064 1.9991064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12335 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252098 -5.7252098 -3.2452575 -3.2452575 -3.2396493 -3.2396493 -3.2141748 -3.2141748 -1.9871433 -1.9871433 -1.9839843 -1.9839843 -1.9829749 -1.9829749 -1.9815790 -1.9815790 -1.9779514 -1.9779514 -1.9778727 -1.9778727 -1.9772002 -1.9772002 -1.9765136 -1.9765136 -1.9745221 -1.9745221 -1.9731995 -1.9731995 -0.3056376 -0.3056376 -0.2086928 -0.2086928 0.2952456 0.2952456 0.3755967 0.3755967 0.4893139 0.4893139 0.4960692 0.4960692 0.5332770 0.5332770 0.5818524 0.5818524 0.6097982 0.6097982 0.7230407 0.7230407 0.8564534 0.8564534 0.8641542 0.8641542 0.9555486 0.9555486 1.1973144 1.1973144 1.3612442 1.3612442 1.4543002 1.4543002 1.5256507 1.5256507 1.5749309 1.5749309 1.6747629 1.6747629 1.6896526 1.6896526 1.7875642 1.7875642 1.8606800 1.8606800 1.9987636 1.9987636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12390 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252094 -5.7252094 -3.2452626 -3.2452626 -3.2396487 -3.2396487 -3.2141744 -3.2141744 -1.9871399 -1.9871399 -1.9839857 -1.9839857 -1.9829704 -1.9829704 -1.9815803 -1.9815803 -1.9779529 -1.9779529 -1.9778739 -1.9778739 -1.9771998 -1.9771998 -1.9765123 -1.9765123 -1.9745221 -1.9745221 -1.9731993 -1.9731993 -0.3054954 -0.3054954 -0.2085267 -0.2085267 0.2953683 0.2953683 0.3755870 0.3755870 0.4893617 0.4893617 0.4959062 0.4959062 0.5332754 0.5332754 0.5818811 0.5818811 0.6098057 0.6098057 0.7229971 0.7229971 0.8557922 0.8557922 0.8634622 0.8634622 0.9555701 0.9555701 1.1973076 1.1973076 1.3613714 1.3613714 1.4550412 1.4550412 1.5249487 1.5249487 1.5746938 1.5746938 1.6742403 1.6742403 1.6906113 1.6906113 1.7871753 1.7871753 1.8601025 1.8601025 1.9984226 1.9984226 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12445 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252090 -5.7252090 -3.2452678 -3.2452678 -3.2396481 -3.2396481 -3.2141739 -3.2141739 -1.9871365 -1.9871365 -1.9839871 -1.9839871 -1.9829658 -1.9829658 -1.9815817 -1.9815817 -1.9779545 -1.9779545 -1.9778751 -1.9778751 -1.9771995 -1.9771995 -1.9765111 -1.9765111 -1.9745220 -1.9745220 -1.9731991 -1.9731991 -0.3053526 -0.3053526 -0.2083599 -0.2083599 0.2954913 0.2954913 0.3755769 0.3755769 0.4894094 0.4894094 0.4957438 0.4957438 0.5332738 0.5332738 0.5819074 0.5819074 0.6098138 0.6098138 0.7229528 0.7229528 0.8551333 0.8551333 0.8627705 0.8627705 0.9555920 0.9555920 1.1972999 1.1972999 1.3614983 1.3614983 1.4557693 1.4557693 1.5242438 1.5242438 1.5744679 1.5744679 1.6737195 1.6737195 1.6915748 1.6915748 1.7867848 1.7867848 1.8595296 1.8595296 1.9980835 1.9980835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12500 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252086 -5.7252086 -3.2452730 -3.2452730 -3.2396476 -3.2396476 -3.2141734 -3.2141734 -1.9871331 -1.9871331 -1.9839885 -1.9839885 -1.9829613 -1.9829613 -1.9815831 -1.9815831 -1.9779561 -1.9779561 -1.9778764 -1.9778764 -1.9771992 -1.9771992 -1.9765098 -1.9765098 -1.9745220 -1.9745220 -1.9731988 -1.9731988 -0.3052092 -0.3052092 -0.2081924 -0.2081924 0.2956148 0.2956148 0.3755663 0.3755663 0.4894569 0.4894569 0.4955819 0.4955819 0.5332722 0.5332722 0.5819314 0.5819314 0.6098223 0.6098223 0.7229080 0.7229080 0.8544768 0.8544768 0.8620790 0.8620790 0.9556143 0.9556143 1.1972912 1.1972912 1.3616248 1.3616248 1.4564842 1.4564842 1.5235360 1.5235360 1.5742537 1.5742537 1.6732004 1.6732004 1.6925427 1.6925427 1.7863926 1.7863926 1.8589615 1.8589615 1.9977464 1.9977464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12555 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252082 -5.7252082 -3.2452782 -3.2452782 -3.2396470 -3.2396470 -3.2141730 -3.2141730 -1.9871297 -1.9871297 -1.9839899 -1.9839899 -1.9829567 -1.9829567 -1.9815845 -1.9815845 -1.9779577 -1.9779577 -1.9778776 -1.9778776 -1.9771989 -1.9771989 -1.9765085 -1.9765085 -1.9745219 -1.9745219 -1.9731986 -1.9731986 -0.3050652 -0.3050652 -0.2080242 -0.2080242 0.2957388 0.2957388 0.3755552 0.3755552 0.4895042 0.4895042 0.4954205 0.4954205 0.5332705 0.5332705 0.5819530 0.5819530 0.6098313 0.6098313 0.7228624 0.7228624 0.8538228 0.8538228 0.8613879 0.8613879 0.9556371 0.9556371 1.1972818 1.1972818 1.3617510 1.3617510 1.4571857 1.4571857 1.5228255 1.5228255 1.5740514 1.5740514 1.6726830 1.6726830 1.6935150 1.6935150 1.7859990 1.7859990 1.8583981 1.8583981 1.9974111 1.9974111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12610 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252078 -5.7252078 -3.2452834 -3.2452834 -3.2396465 -3.2396465 -3.2141725 -3.2141725 -1.9871262 -1.9871262 -1.9839913 -1.9839913 -1.9829521 -1.9829521 -1.9815859 -1.9815859 -1.9779593 -1.9779593 -1.9778788 -1.9778788 -1.9771985 -1.9771985 -1.9765073 -1.9765073 -1.9745219 -1.9745219 -1.9731984 -1.9731984 -0.3049206 -0.3049206 -0.2078553 -0.2078553 0.2958632 0.2958632 0.3755436 0.3755436 0.4895512 0.4895512 0.4952596 0.4952596 0.5332687 0.5332687 0.5819723 0.5819723 0.6098407 0.6098407 0.7228163 0.7228163 0.8531712 0.8531712 0.8606972 0.8606972 0.9556603 0.9556603 1.1972714 1.1972714 1.3618768 1.3618768 1.4578731 1.4578731 1.5221124 1.5221124 1.5738614 1.5738614 1.6721673 1.6721673 1.6944914 1.6944914 1.7856040 1.7856040 1.8578394 1.8578394 1.9970778 1.9970778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12665 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252073 -5.7252073 -3.2452886 -3.2452886 -3.2396459 -3.2396459 -3.2141720 -3.2141720 -1.9871228 -1.9871228 -1.9839927 -1.9839927 -1.9829475 -1.9829475 -1.9815873 -1.9815873 -1.9779609 -1.9779609 -1.9778801 -1.9778801 -1.9771982 -1.9771982 -1.9765060 -1.9765060 -1.9745218 -1.9745218 -1.9731982 -1.9731982 -0.3047754 -0.3047754 -0.2076856 -0.2076856 0.2959880 0.2959880 0.3755315 0.3755315 0.4895981 0.4895981 0.4950993 0.4950993 0.5332669 0.5332669 0.5819892 0.5819892 0.6098506 0.6098506 0.7227695 0.7227695 0.8525221 0.8525221 0.8600068 0.8600068 0.9556838 0.9556838 1.1972601 1.1972601 1.3620022 1.3620022 1.4585463 1.4585463 1.5213968 1.5213968 1.5736841 1.5736841 1.6716534 1.6716534 1.6954717 1.6954717 1.7852078 1.7852078 1.8572855 1.8572855 1.9967465 1.9967465 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12720 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252069 -5.7252069 -3.2452939 -3.2452939 -3.2396453 -3.2396453 -3.2141715 -3.2141715 -1.9871194 -1.9871194 -1.9839941 -1.9839941 -1.9829428 -1.9829428 -1.9815887 -1.9815887 -1.9779626 -1.9779626 -1.9778813 -1.9778813 -1.9771979 -1.9771979 -1.9765047 -1.9765047 -1.9745218 -1.9745218 -1.9731979 -1.9731979 -0.3046296 -0.3046296 -0.2075152 -0.2075152 0.2961133 0.2961133 0.3755190 0.3755190 0.4896448 0.4896448 0.4949395 0.4949395 0.5332651 0.5332651 0.5820037 0.5820037 0.6098610 0.6098610 0.7227220 0.7227220 0.8518755 0.8518755 0.8593169 0.8593169 0.9557078 0.9557078 1.1972479 1.1972479 1.3621272 1.3621272 1.4592049 1.4592049 1.5206788 1.5206788 1.5735198 1.5735198 1.6711412 1.6711412 1.6964556 1.6964556 1.7848104 1.7848104 1.8567363 1.8567363 1.9964171 1.9964171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12775 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252065 -5.7252065 -3.2452992 -3.2452992 -3.2396447 -3.2396447 -3.2141711 -3.2141711 -1.9871159 -1.9871159 -1.9839956 -1.9839956 -1.9829382 -1.9829382 -1.9815902 -1.9815902 -1.9779642 -1.9779642 -1.9778826 -1.9778826 -1.9771975 -1.9771975 -1.9765034 -1.9765034 -1.9745217 -1.9745217 -1.9731977 -1.9731977 -0.3044832 -0.3044832 -0.2073441 -0.2073441 0.2962389 0.2962389 0.3755059 0.3755059 0.4896912 0.4896912 0.4947802 0.4947802 0.5332632 0.5332632 0.5820159 0.5820159 0.6098718 0.6098718 0.7226738 0.7226738 0.8512314 0.8512314 0.8586275 0.8586275 0.9557322 0.9557322 1.1972348 1.1972348 1.3622517 1.3622517 1.4598484 1.4598484 1.5199585 1.5199585 1.5733689 1.5733689 1.6706307 1.6706307 1.6974431 1.6974431 1.7844119 1.7844119 1.8561919 1.8561919 1.9960897 1.9960897 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12830 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252061 -5.7252061 -3.2453045 -3.2453045 -3.2396442 -3.2396442 -3.2141706 -3.2141706 -1.9871124 -1.9871124 -1.9839970 -1.9839970 -1.9829335 -1.9829335 -1.9815916 -1.9815916 -1.9779658 -1.9779658 -1.9778838 -1.9778838 -1.9771972 -1.9771972 -1.9765021 -1.9765021 -1.9745217 -1.9745217 -1.9731975 -1.9731975 -0.3043362 -0.3043362 -0.2071723 -0.2071723 0.2963651 0.2963651 0.3754923 0.3754923 0.4897374 0.4897374 0.4946215 0.4946215 0.5332613 0.5332613 0.5820257 0.5820257 0.6098830 0.6098830 0.7226250 0.7226250 0.8505900 0.8505900 0.8579386 0.8579386 0.9557569 0.9557569 1.1972209 1.1972209 1.3623758 1.3623758 1.4604766 1.4604766 1.5192360 1.5192360 1.5732317 1.5732317 1.6701221 1.6701221 1.6984338 1.6984338 1.7840126 1.7840126 1.8556523 1.8556523 1.9957643 1.9957643 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12885 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252057 -5.7252057 -3.2453098 -3.2453098 -3.2396436 -3.2396436 -3.2141701 -3.2141701 -1.9871089 -1.9871089 -1.9839984 -1.9839984 -1.9829288 -1.9829288 -1.9815930 -1.9815930 -1.9779674 -1.9779674 -1.9778851 -1.9778851 -1.9771968 -1.9771968 -1.9765008 -1.9765008 -1.9745216 -1.9745216 -1.9731972 -1.9731972 -0.3041885 -0.3041885 -0.2069998 -0.2069998 0.2964916 0.2964916 0.3754782 0.3754782 0.4897834 0.4897834 0.4944633 0.4944633 0.5332593 0.5332593 0.5820331 0.5820331 0.6098947 0.6098947 0.7225755 0.7225755 0.8499511 0.8499511 0.8572502 0.8572502 0.9557821 0.9557821 1.1972059 1.1972059 1.3624994 1.3624994 1.4610890 1.4610890 1.5185114 1.5185114 1.5731085 1.5731085 1.6696152 1.6696152 1.6994276 1.6994276 1.7836124 1.7836124 1.8551176 1.8551176 1.9954408 1.9954408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12941 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252053 -5.7252053 -3.2453151 -3.2453151 -3.2396430 -3.2396430 -3.2141696 -3.2141696 -1.9871054 -1.9871054 -1.9839998 -1.9839998 -1.9829241 -1.9829241 -1.9815944 -1.9815944 -1.9779691 -1.9779691 -1.9778863 -1.9778863 -1.9771965 -1.9771965 -1.9764995 -1.9764995 -1.9745215 -1.9745215 -1.9731970 -1.9731970 -0.3040403 -0.3040403 -0.2068266 -0.2068266 0.2966186 0.2966186 0.3754636 0.3754636 0.4898292 0.4898292 0.4943057 0.4943057 0.5332573 0.5332573 0.5820381 0.5820381 0.6099068 0.6099068 0.7225252 0.7225252 0.8493148 0.8493148 0.8565624 0.8565624 0.9558076 0.9558076 1.1971901 1.1971901 1.3626225 1.3626225 1.4616853 1.4616853 1.5177848 1.5177848 1.5729997 1.5729997 1.6691102 1.6691102 1.7004242 1.7004242 1.7832117 1.7832117 1.8545876 1.8545876 1.9951193 1.9951193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12996 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252049 -5.7252049 -3.2453204 -3.2453204 -3.2396424 -3.2396424 -3.2141692 -3.2141692 -1.9871019 -1.9871019 -1.9840013 -1.9840013 -1.9829194 -1.9829194 -1.9815958 -1.9815958 -1.9779707 -1.9779707 -1.9778876 -1.9778876 -1.9771962 -1.9771962 -1.9764982 -1.9764982 -1.9745215 -1.9745215 -1.9731968 -1.9731968 -0.3038915 -0.3038915 -0.2066526 -0.2066526 0.2967460 0.2967460 0.3754484 0.3754484 0.4898746 0.4898746 0.4941487 0.4941487 0.5332552 0.5332552 0.5820407 0.5820407 0.6099193 0.6099193 0.7224743 0.7224743 0.8486812 0.8486812 0.8558752 0.8558752 0.9558335 0.9558335 1.1971734 1.1971734 1.3627451 1.3627451 1.4622653 1.4622653 1.5170562 1.5170562 1.5729055 1.5729055 1.6686071 1.6686071 1.7014234 1.7014234 1.7828105 1.7828105 1.8540625 1.8540625 1.9947998 1.9947998 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13051 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252044 -5.7252044 -3.2453258 -3.2453258 -3.2396419 -3.2396419 -3.2141687 -3.2141687 -1.9870984 -1.9870984 -1.9840027 -1.9840027 -1.9829147 -1.9829147 -1.9815973 -1.9815973 -1.9779723 -1.9779723 -1.9778888 -1.9778888 -1.9771958 -1.9771958 -1.9764969 -1.9764969 -1.9745214 -1.9745214 -1.9731965 -1.9731965 -0.3037421 -0.3037421 -0.2064780 -0.2064780 0.2968738 0.2968738 0.3754327 0.3754327 0.4899199 0.4899199 0.4939921 0.4939921 0.5332531 0.5332531 0.5820410 0.5820410 0.6099322 0.6099322 0.7224226 0.7224226 0.8480503 0.8480503 0.8551887 0.8551887 0.9558597 0.9558597 1.1971557 1.1971557 1.3628672 1.3628672 1.4628285 1.4628285 1.5163258 1.5163258 1.5728263 1.5728263 1.6681058 1.6681058 1.7024250 1.7024250 1.7824091 1.7824091 1.8535422 1.8535422 1.9944823 1.9944823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13106 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252040 -5.7252040 -3.2453312 -3.2453312 -3.2396413 -3.2396413 -3.2141682 -3.2141682 -1.9870949 -1.9870949 -1.9840042 -1.9840042 -1.9829100 -1.9829100 -1.9815987 -1.9815987 -1.9779740 -1.9779740 -1.9778901 -1.9778901 -1.9771955 -1.9771955 -1.9764956 -1.9764956 -1.9745214 -1.9745214 -1.9731963 -1.9731963 -0.3035920 -0.3035920 -0.2063026 -0.2063026 0.2970021 0.2970021 0.3754165 0.3754165 0.4899648 0.4899648 0.4938362 0.4938362 0.5332510 0.5332510 0.5820388 0.5820388 0.6099455 0.6099455 0.7223702 0.7223702 0.8474221 0.8474221 0.8545029 0.8545029 0.9558863 0.9558863 1.1971371 1.1971371 1.3629887 1.3629887 1.4633746 1.4633746 1.5155937 1.5155937 1.5727624 1.5727624 1.6676064 1.6676064 1.7034286 1.7034286 1.7820075 1.7820075 1.8530267 1.8530267 1.9941668 1.9941668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13161 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252036 -5.7252036 -3.2453366 -3.2453366 -3.2396407 -3.2396407 -3.2141677 -3.2141677 -1.9870913 -1.9870913 -1.9840056 -1.9840056 -1.9829052 -1.9829052 -1.9816001 -1.9816001 -1.9779756 -1.9779756 -1.9778914 -1.9778914 -1.9771951 -1.9771951 -1.9764942 -1.9764942 -1.9745213 -1.9745213 -1.9731961 -1.9731961 -0.3034414 -0.3034414 -0.2061265 -0.2061265 0.2971308 0.2971308 0.3753997 0.3753997 0.4900095 0.4900095 0.4936807 0.4936807 0.5332489 0.5332489 0.5820343 0.5820343 0.6099592 0.6099592 0.7223170 0.7223170 0.8467967 0.8467967 0.8538178 0.8538178 0.9559133 0.9559133 1.1971175 1.1971175 1.3631096 1.3631096 1.4639034 1.4639034 1.5148599 1.5148599 1.5727139 1.5727139 1.6671090 1.6671090 1.7044341 1.7044341 1.7816060 1.7816060 1.8525161 1.8525161 1.9938533 1.9938533 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13216 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252032 -5.7252032 -3.2453420 -3.2453420 -3.2396401 -3.2396401 -3.2141672 -3.2141672 -1.9870878 -1.9870878 -1.9840070 -1.9840070 -1.9829004 -1.9829004 -1.9816016 -1.9816016 -1.9779773 -1.9779773 -1.9778926 -1.9778926 -1.9771948 -1.9771948 -1.9764929 -1.9764929 -1.9745213 -1.9745213 -1.9731958 -1.9731958 -0.3032902 -0.3032902 -0.2059497 -0.2059497 0.2972599 0.2972599 0.3753824 0.3753824 0.4900538 0.4900538 0.4935259 0.4935259 0.5332467 0.5332467 0.5820273 0.5820273 0.6099732 0.6099732 0.7222631 0.7222631 0.8461740 0.8461740 0.8531334 0.8531334 0.9559406 0.9559406 1.1970970 1.1970970 1.3632300 1.3632300 1.4644145 1.4644145 1.5141245 1.5141245 1.5726813 1.5726813 1.6666137 1.6666137 1.7054411 1.7054411 1.7812048 1.7812048 1.8520104 1.8520104 1.9935417 1.9935417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13271 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252028 -5.7252028 -3.2453474 -3.2453474 -3.2396395 -3.2396395 -3.2141667 -3.2141667 -1.9870842 -1.9870842 -1.9840085 -1.9840085 -1.9828956 -1.9828956 -1.9816030 -1.9816030 -1.9779790 -1.9779790 -1.9778939 -1.9778939 -1.9771944 -1.9771944 -1.9764916 -1.9764916 -1.9745212 -1.9745212 -1.9731956 -1.9731956 -0.3031383 -0.3031383 -0.2057721 -0.2057721 0.2973894 0.2973894 0.3753645 0.3753645 0.4900979 0.4900979 0.4933716 0.4933716 0.5332444 0.5332444 0.5820180 0.5820180 0.6099876 0.6099876 0.7222084 0.7222084 0.8455541 0.8455541 0.8524498 0.8524498 0.9559683 0.9559683 1.1970756 1.1970756 1.3633497 1.3633497 1.4649077 1.4649077 1.5133877 1.5133877 1.5726646 1.5726646 1.6661204 1.6661204 1.7064494 1.7064494 1.7808042 1.7808042 1.8515096 1.8515096 1.9932322 1.9932322 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13326 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252023 -5.7252023 -3.2453522 -3.2453522 -3.2396385 -3.2396385 -3.2141658 -3.2141658 -1.9870746 -1.9870746 -1.9839832 -1.9839832 -1.9828895 -1.9828895 -1.9815881 -1.9815881 -1.9779573 -1.9779573 -1.9778876 -1.9778876 -1.9771937 -1.9771937 -1.9764739 -1.9764739 -1.9745208 -1.9745208 -1.9731774 -1.9731774 -0.3029859 -0.3029859 -0.2055938 -0.2055938 0.2975195 0.2975195 0.3753465 0.3753465 0.4901423 0.4901423 0.4932207 0.4932207 0.5332459 0.5332459 0.5820070 0.5820070 0.6100124 0.6100124 0.7221531 0.7221531 0.8449386 0.8449386 0.8517672 0.8517672 0.9559983 0.9559983 1.1970533 1.1970533 1.3634696 1.3634696 1.4653829 1.4653829 1.5126495 1.5126495 1.5726652 1.5726652 1.6656293 1.6656293 1.7074614 1.7074614 1.7804048 1.7804048 1.8510162 1.8510162 1.9929262 1.9929262 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13381 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252019 -5.7252019 -3.2453577 -3.2453577 -3.2396379 -3.2396379 -3.2141653 -3.2141653 -1.9870711 -1.9870711 -1.9839847 -1.9839847 -1.9828847 -1.9828847 -1.9815895 -1.9815895 -1.9779590 -1.9779590 -1.9778889 -1.9778889 -1.9771934 -1.9771934 -1.9764726 -1.9764726 -1.9745207 -1.9745207 -1.9731772 -1.9731772 -0.3028329 -0.3028329 -0.2054148 -0.2054148 0.2976499 0.2976499 0.3753274 0.3753274 0.4901858 0.4901858 0.4930675 0.4930675 0.5332436 0.5332436 0.5819929 0.5819929 0.6100274 0.6100274 0.7220969 0.7220969 0.8443244 0.8443244 0.8510853 0.8510853 0.9560266 0.9560266 1.1970299 1.1970299 1.3635879 1.3635879 1.4658394 1.4658394 1.5119098 1.5119098 1.5726811 1.5726811 1.6651404 1.6651404 1.7084713 1.7084713 1.7800060 1.7800060 1.8505251 1.8505251 1.9926207 1.9926207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13436 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252014 -5.7252014 -3.2453623 -3.2453623 -3.2396372 -3.2396372 -3.2141647 -3.2141647 -1.9870355 -1.9870355 -1.9839838 -1.9839838 -1.9828784 -1.9828784 -1.9815754 -1.9815754 -1.9779575 -1.9779575 -1.9778873 -1.9778873 -1.9771930 -1.9771930 -1.9764637 -1.9764637 -1.9745203 -1.9745203 -1.9731759 -1.9731759 -0.3026790 -0.3026790 -0.2052351 -0.2052351 0.2977816 0.2977816 0.3753083 0.3753083 0.4902321 0.4902321 0.4929182 0.4929182 0.5332432 0.5332432 0.5819789 0.5819789 0.6100431 0.6100431 0.7220403 0.7220403 0.8437162 0.8437162 0.8504052 0.8504052 0.9560555 0.9560555 1.1970067 1.1970067 1.3637056 1.3637056 1.4662805 1.4662805 1.5111689 1.5111689 1.5727149 1.5727149 1.6646538 1.6646538 1.7094833 1.7094833 1.7796088 1.7796088 1.8500398 1.8500398 1.9923172 1.9923172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13491 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252010 -5.7252010 -3.2453678 -3.2453678 -3.2396366 -3.2396366 -3.2141642 -3.2141642 -1.9870320 -1.9870320 -1.9839852 -1.9839852 -1.9828736 -1.9828736 -1.9815770 -1.9815770 -1.9779592 -1.9779592 -1.9778886 -1.9778886 -1.9771926 -1.9771926 -1.9764624 -1.9764624 -1.9745203 -1.9745203 -1.9731756 -1.9731756 -0.3025248 -0.3025248 -0.2050548 -0.2050548 0.2979127 0.2979127 0.3752881 0.3752881 0.4902749 0.4902749 0.4927661 0.4927661 0.5332409 0.5332409 0.5819600 0.5819600 0.6100587 0.6100587 0.7219825 0.7219825 0.8431078 0.8431078 0.8497251 0.8497251 0.9560845 0.9560845 1.1969814 1.1969814 1.3638225 1.3638225 1.4666995 1.4666995 1.5104267 1.5104267 1.5727641 1.5727641 1.6641695 1.6641695 1.7104935 1.7104935 1.7792129 1.7792129 1.8495585 1.8495585 1.9920156 1.9920156 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13546 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252006 -5.7252006 -3.2453733 -3.2453733 -3.2396360 -3.2396360 -3.2141637 -3.2141637 -1.9870284 -1.9870284 -1.9839867 -1.9839867 -1.9828687 -1.9828687 -1.9815785 -1.9815785 -1.9779610 -1.9779610 -1.9778899 -1.9778899 -1.9771923 -1.9771923 -1.9764611 -1.9764611 -1.9745202 -1.9745202 -1.9731754 -1.9731754 -0.3023700 -0.3023700 -0.2048737 -0.2048737 0.2980443 0.2980443 0.3752673 0.3752673 0.4903174 0.4903174 0.4926146 0.4926146 0.5332385 0.5332385 0.5819386 0.5819386 0.6100747 0.6100747 0.7219239 0.7219239 0.8425023 0.8425023 0.8490460 0.8490460 0.9561138 0.9561138 1.1969551 1.1969551 1.3639387 1.3639387 1.4670993 1.4670993 1.5096834 1.5096834 1.5728301 1.5728301 1.6636876 1.6636876 1.7115032 1.7115032 1.7788188 1.7788188 1.8490822 1.8490822 1.9917160 1.9917160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13601 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252001 -5.7252001 -3.2453789 -3.2453789 -3.2396354 -3.2396354 -3.2141632 -3.2141632 -1.9870249 -1.9870249 -1.9839882 -1.9839882 -1.9828639 -1.9828639 -1.9815800 -1.9815800 -1.9779627 -1.9779627 -1.9778912 -1.9778912 -1.9771919 -1.9771919 -1.9764598 -1.9764598 -1.9745201 -1.9745201 -1.9731752 -1.9731752 -0.3022145 -0.3022145 -0.2046919 -0.2046919 0.2981763 0.2981763 0.3752459 0.3752459 0.4903595 0.4903595 0.4924636 0.4924636 0.5332361 0.5332361 0.5819149 0.5819149 0.6100909 0.6100909 0.7218644 0.7218644 0.8418998 0.8418998 0.8483679 0.8483679 0.9561434 0.9561434 1.1969279 1.1969279 1.3640541 1.3640541 1.4674799 1.4674799 1.5089390 1.5089390 1.5729130 1.5729130 1.6632082 1.6632082 1.7125122 1.7125122 1.7784271 1.7784271 1.8486109 1.8486109 1.9914185 1.9914185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13656 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251997 -5.7251997 -3.2453844 -3.2453844 -3.2396348 -3.2396348 -3.2141627 -3.2141627 -1.9870213 -1.9870213 -1.9839897 -1.9839897 -1.9828590 -1.9828590 -1.9815816 -1.9815816 -1.9779644 -1.9779644 -1.9778926 -1.9778926 -1.9771915 -1.9771915 -1.9764585 -1.9764585 -1.9745201 -1.9745201 -1.9731750 -1.9731750 -0.3020585 -0.3020585 -0.2045094 -0.2045094 0.2983087 0.2983087 0.3752239 0.3752239 0.4904012 0.4904012 0.4923133 0.4923133 0.5332337 0.5332337 0.5818889 0.5818889 0.6101074 0.6101074 0.7218041 0.7218041 0.8413003 0.8413003 0.8476909 0.8476909 0.9561733 0.9561733 1.1968996 1.1968996 1.3641687 1.3641687 1.4678411 1.4678411 1.5081937 1.5081937 1.5730129 1.5730129 1.6627314 1.6627314 1.7135198 1.7135198 1.7780380 1.7780380 1.8481444 1.8481444 1.9911229 1.9911229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13711 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251993 -5.7251993 -3.2453900 -3.2453900 -3.2396342 -3.2396342 -3.2141622 -3.2141622 -1.9870177 -1.9870177 -1.9839912 -1.9839912 -1.9828541 -1.9828541 -1.9815831 -1.9815831 -1.9779662 -1.9779662 -1.9778939 -1.9778939 -1.9771912 -1.9771912 -1.9764572 -1.9764572 -1.9745200 -1.9745200 -1.9731748 -1.9731748 -0.3019019 -0.3019019 -0.2043262 -0.2043262 0.2984414 0.2984414 0.3752013 0.3752013 0.4904426 0.4904426 0.4921635 0.4921635 0.5332312 0.5332312 0.5818604 0.5818604 0.6101241 0.6101241 0.7217429 0.7217429 0.8407038 0.8407038 0.8470149 0.8470149 0.9562035 0.9562035 1.1968704 1.1968704 1.3642824 1.3642824 1.4681828 1.4681828 1.5074473 1.5074473 1.5731298 1.5731298 1.6622574 1.6622574 1.7145257 1.7145257 1.7776519 1.7776519 1.8476829 1.8476829 1.9908292 1.9908292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13767 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251988 -5.7251988 -3.2453956 -3.2453956 -3.2396336 -3.2396336 -3.2141617 -3.2141617 -1.9870141 -1.9870141 -1.9839927 -1.9839927 -1.9828492 -1.9828492 -1.9815847 -1.9815847 -1.9779679 -1.9779679 -1.9778952 -1.9778952 -1.9771908 -1.9771908 -1.9764558 -1.9764558 -1.9745199 -1.9745199 -1.9731746 -1.9731746 -0.3017447 -0.3017447 -0.2041422 -0.2041422 0.2985746 0.2985746 0.3751780 0.3751780 0.4904837 0.4904837 0.4920142 0.4920142 0.5332288 0.5332288 0.5818295 0.5818295 0.6101411 0.6101411 0.7216808 0.7216808 0.8401103 0.8401103 0.8463400 0.8463400 0.9562340 0.9562340 1.1968402 1.1968402 1.3643953 1.3643953 1.4685048 1.4685048 1.5067001 1.5067001 1.5732636 1.5732636 1.6617862 1.6617862 1.7155294 1.7155294 1.7772695 1.7772695 1.8472263 1.8472263 1.9905376 1.9905376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13822 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251984 -5.7251984 -3.2454012 -3.2454012 -3.2396330 -3.2396330 -3.2141612 -3.2141612 -1.9870105 -1.9870105 -1.9839942 -1.9839942 -1.9828442 -1.9828442 -1.9815862 -1.9815862 -1.9779697 -1.9779697 -1.9778965 -1.9778965 -1.9771904 -1.9771904 -1.9764545 -1.9764545 -1.9745199 -1.9745199 -1.9731744 -1.9731744 -0.3015869 -0.3015869 -0.2039576 -0.2039576 0.2987082 0.2987082 0.3751541 0.3751541 0.4905243 0.4905243 0.4918656 0.4918656 0.5332263 0.5332263 0.5817963 0.5817963 0.6101583 0.6101583 0.7216179 0.7216179 0.8395199 0.8395199 0.8456662 0.8456662 0.9562648 0.9562648 1.1968090 1.1968090 1.3645073 1.3645073 1.4688072 1.4688072 1.5059520 1.5059520 1.5734144 1.5734144 1.6613179 1.6613179 1.7165304 1.7165304 1.7768910 1.7768910 1.8467747 1.8467747 1.9902479 1.9902479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13877 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251980 -5.7251980 -3.2454068 -3.2454068 -3.2396324 -3.2396324 -3.2141607 -3.2141607 -1.9870069 -1.9870069 -1.9839957 -1.9839957 -1.9828393 -1.9828393 -1.9815878 -1.9815878 -1.9779714 -1.9779714 -1.9778978 -1.9778978 -1.9771901 -1.9771901 -1.9764531 -1.9764531 -1.9745198 -1.9745198 -1.9731742 -1.9731742 -0.3014285 -0.3014285 -0.2037722 -0.2037722 0.2988422 0.2988422 0.3751296 0.3751296 0.4905645 0.4905645 0.4917175 0.4917175 0.5332238 0.5332238 0.5817607 0.5817607 0.6101757 0.6101757 0.7215542 0.7215542 0.8389325 0.8389325 0.8449937 0.8449937 0.9562959 0.9562959 1.1967768 1.1967768 1.3646183 1.3646183 1.4690899 1.4690899 1.5052032 1.5052032 1.5735822 1.5735822 1.6608528 1.6608528 1.7175280 1.7175280 1.7765171 1.7765171 1.8463280 1.8463280 1.9899602 1.9899602 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13932 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251975 -5.7251975 -3.2454124 -3.2454124 -3.2396318 -3.2396318 -3.2141602 -3.2141602 -1.9870033 -1.9870033 -1.9839972 -1.9839972 -1.9828343 -1.9828343 -1.9815893 -1.9815893 -1.9779732 -1.9779732 -1.9778991 -1.9778991 -1.9771897 -1.9771897 -1.9764518 -1.9764518 -1.9745197 -1.9745197 -1.9731740 -1.9731740 -0.3012695 -0.3012695 -0.2035862 -0.2035862 0.2989766 0.2989766 0.3751045 0.3751045 0.4906044 0.4906044 0.4915700 0.4915700 0.5332213 0.5332213 0.5817227 0.5817227 0.6101933 0.6101933 0.7214895 0.7214895 0.8383483 0.8383483 0.8443223 0.8443223 0.9563272 0.9563272 1.1967436 1.1967436 1.3647284 1.3647284 1.4693528 1.4693528 1.5044537 1.5044537 1.5737667 1.5737667 1.6603909 1.6603909 1.7185216 1.7185216 1.7761483 1.7761483 1.8458863 1.8458863 1.9896744 1.9896744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13987 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251971 -5.7251971 -3.2454181 -3.2454181 -3.2396312 -3.2396312 -3.2141597 -3.2141597 -1.9869996 -1.9869996 -1.9839987 -1.9839987 -1.9828293 -1.9828293 -1.9815909 -1.9815909 -1.9779749 -1.9779749 -1.9779005 -1.9779005 -1.9771893 -1.9771893 -1.9764504 -1.9764504 -1.9745197 -1.9745197 -1.9731737 -1.9731737 -0.3011100 -0.3011100 -0.2033994 -0.2033994 0.2991113 0.2991113 0.3750787 0.3750787 0.4906438 0.4906438 0.4914231 0.4914231 0.5332188 0.5332188 0.5816823 0.5816823 0.6102110 0.6102110 0.7214239 0.7214239 0.8377673 0.8377673 0.8436521 0.8436521 0.9563589 0.9563589 1.1967094 1.1967094 1.3648375 1.3648375 1.4695959 1.4695959 1.5037035 1.5037035 1.5739678 1.5739678 1.6599324 1.6599324 1.7195106 1.7195106 1.7757854 1.7757854 1.8454496 1.8454496 1.9893906 1.9893906 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14042 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251966 -5.7251966 -3.2454237 -3.2454237 -3.2396306 -3.2396306 -3.2141592 -3.2141592 -1.9869960 -1.9869960 -1.9840002 -1.9840002 -1.9828244 -1.9828244 -1.9815924 -1.9815924 -1.9779767 -1.9779767 -1.9779018 -1.9779018 -1.9771890 -1.9771890 -1.9764491 -1.9764491 -1.9745196 -1.9745196 -1.9731735 -1.9731735 -0.3009498 -0.3009498 -0.2032119 -0.2032119 0.2992465 0.2992465 0.3750522 0.3750522 0.4906828 0.4906828 0.4912768 0.4912768 0.5332163 0.5332163 0.5816396 0.5816396 0.6102290 0.6102290 0.7213574 0.7213574 0.8371894 0.8371894 0.8429833 0.8429833 0.9563908 0.9563908 1.1966741 1.1966741 1.3649455 1.3649455 1.4698194 1.4698194 1.5029528 1.5029528 1.5741854 1.5741854 1.6594775 1.6594775 1.7204942 1.7204942 1.7754288 1.7754288 1.8450178 1.8450178 1.9891087 1.9891087 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14097 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251962 -5.7251962 -3.2454294 -3.2454294 -3.2396299 -3.2396299 -3.2141587 -3.2141587 -1.9869923 -1.9869923 -1.9840018 -1.9840018 -1.9828194 -1.9828194 -1.9815940 -1.9815940 -1.9779784 -1.9779784 -1.9779031 -1.9779031 -1.9771886 -1.9771886 -1.9764477 -1.9764477 -1.9745195 -1.9745195 -1.9731733 -1.9731733 -0.3007890 -0.3007890 -0.2030237 -0.2030237 0.2993820 0.2993820 0.3750251 0.3750251 0.4907213 0.4907213 0.4911310 0.4911310 0.5332138 0.5332138 0.5815945 0.5815945 0.6102471 0.6102471 0.7212899 0.7212899 0.8366147 0.8366147 0.8423157 0.8423157 0.9564230 0.9564230 1.1966378 1.1966378 1.3650525 1.3650525 1.4700232 1.4700232 1.5022015 1.5022015 1.5744193 1.5744193 1.6590262 1.6590262 1.7214717 1.7214717 1.7750795 1.7750795 1.8445909 1.8445909 1.9888288 1.9888288 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14152 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251957 -5.7251957 -3.2454351 -3.2454351 -3.2396293 -3.2396293 -3.2141582 -3.2141582 -1.9869887 -1.9869887 -1.9840033 -1.9840033 -1.9828143 -1.9828143 -1.9815955 -1.9815955 -1.9779802 -1.9779802 -1.9779045 -1.9779045 -1.9771882 -1.9771882 -1.9764463 -1.9764463 -1.9745194 -1.9745194 -1.9731731 -1.9731731 -0.3006276 -0.3006276 -0.2028348 -0.2028348 0.2995180 0.2995180 0.3749973 0.3749973 0.4907594 0.4907594 0.4909859 0.4909859 0.5332113 0.5332113 0.5815471 0.5815471 0.6102653 0.6102653 0.7212215 0.7212215 0.8360432 0.8360432 0.8416495 0.8416495 0.9564555 0.9564555 1.1966005 1.1966005 1.3651584 1.3651584 1.4702074 1.4702074 1.5014497 1.5014497 1.5746693 1.5746693 1.6585789 1.6585789 1.7224421 1.7224421 1.7747383 1.7747383 1.8441690 1.8441690 1.9885507 1.9885507 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14207 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251953 -5.7251953 -3.2454408 -3.2454408 -3.2396287 -3.2396287 -3.2141577 -3.2141577 -1.9869850 -1.9869850 -1.9840048 -1.9840048 -1.9828093 -1.9828093 -1.9815971 -1.9815971 -1.9779820 -1.9779820 -1.9779058 -1.9779058 -1.9771878 -1.9771878 -1.9764449 -1.9764449 -1.9745194 -1.9745194 -1.9731729 -1.9731729 -0.3004657 -0.3004657 -0.2026452 -0.2026452 0.2996543 0.2996543 0.3749688 0.3749688 0.4907971 0.4907971 0.4908413 0.4908413 0.5332088 0.5332088 0.5814973 0.5814973 0.6102836 0.6102836 0.7211522 0.7211522 0.8354750 0.8354750 0.8409847 0.8409847 0.9564882 0.9564882 1.1965622 1.1965622 1.3652632 1.3652632 1.4703721 1.4703721 1.5006975 1.5006975 1.5749350 1.5749350 1.6581358 1.6581358 1.7234046 1.7234046 1.7744060 1.7744060 1.8437521 1.8437521 1.9882746 1.9882746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14262 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251949 -5.7251949 -3.2454465 -3.2454465 -3.2396281 -3.2396281 -3.2141572 -3.2141572 -1.9869813 -1.9869813 -1.9840064 -1.9840064 -1.9828043 -1.9828043 -1.9815987 -1.9815987 -1.9779838 -1.9779838 -1.9779072 -1.9779072 -1.9771875 -1.9771875 -1.9764436 -1.9764436 -1.9745193 -1.9745193 -1.9731726 -1.9731726 -0.3003031 -0.3003031 -0.2024549 -0.2024549 0.2997910 0.2997910 0.3749396 0.3749396 0.4906973 0.4906973 0.4908342 0.4908342 0.5332063 0.5332063 0.5814452 0.5814452 0.6103020 0.6103020 0.7210818 0.7210818 0.8349100 0.8349100 0.8403213 0.8403213 0.9565212 0.9565212 1.1965228 1.1965228 1.3653668 1.3653668 1.4705175 1.4705175 1.4999449 1.4999449 1.5752161 1.5752161 1.6576969 1.6576969 1.7243581 1.7243581 1.7740837 1.7740837 1.8433402 1.8433402 1.9880004 1.9880004 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14317 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251944 -5.7251944 -3.2454523 -3.2454523 -3.2396275 -3.2396275 -3.2141566 -3.2141566 -1.9869776 -1.9869776 -1.9840079 -1.9840079 -1.9827992 -1.9827992 -1.9816003 -1.9816003 -1.9779856 -1.9779856 -1.9779085 -1.9779085 -1.9771871 -1.9771871 -1.9764422 -1.9764422 -1.9745192 -1.9745192 -1.9731724 -1.9731724 -0.3001400 -0.3001400 -0.2022639 -0.2022639 0.2999281 0.2999281 0.3749098 0.3749098 0.4905539 0.4905539 0.4908709 0.4908709 0.5332038 0.5332038 0.5813907 0.5813907 0.6103206 0.6103206 0.7210105 0.7210105 0.8343484 0.8343484 0.8396593 0.8396593 0.9565545 0.9565545 1.1964824 1.1964824 1.3654691 1.3654691 1.4706438 1.4706438 1.4991919 1.4991919 1.5755122 1.5755122 1.6572626 1.6572626 1.7253015 1.7253015 1.7737724 1.7737724 1.8429332 1.8429332 1.9877280 1.9877280 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14372 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251940 -5.7251940 -3.2454580 -3.2454580 -3.2396269 -3.2396269 -3.2141561 -3.2141561 -1.9869739 -1.9869739 -1.9840094 -1.9840094 -1.9827941 -1.9827941 -1.9816018 -1.9816018 -1.9779873 -1.9779873 -1.9779099 -1.9779099 -1.9771867 -1.9771867 -1.9764408 -1.9764408 -1.9745192 -1.9745192 -1.9731722 -1.9731722 -0.2999763 -0.2999763 -0.2020722 -0.2020722 0.3000655 0.3000655 0.3748792 0.3748792 0.4904111 0.4904111 0.4909071 0.4909071 0.5332013 0.5332013 0.5813339 0.5813339 0.6103391 0.6103391 0.7209382 0.7209382 0.8337900 0.8337900 0.8389989 0.8389989 0.9565880 0.9565880 1.1964409 1.1964409 1.3655703 1.3655703 1.4707510 1.4707510 1.4984387 1.4984387 1.5758231 1.5758231 1.6568332 1.6568332 1.7262335 1.7262335 1.7734732 1.7734732 1.8425312 1.8425312 1.9874576 1.9874576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14427 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251935 -5.7251935 -3.2454638 -3.2454638 -3.2396262 -3.2396262 -3.2141556 -3.2141556 -1.9869702 -1.9869702 -1.9840110 -1.9840110 -1.9827890 -1.9827890 -1.9816034 -1.9816034 -1.9779891 -1.9779891 -1.9779112 -1.9779112 -1.9771863 -1.9771863 -1.9764394 -1.9764394 -1.9745191 -1.9745191 -1.9731720 -1.9731720 -0.2998120 -0.2998120 -0.2018797 -0.2018797 0.3002034 0.3002034 0.3748480 0.3748480 0.4902689 0.4902689 0.4909429 0.4909429 0.5331989 0.5331989 0.5812748 0.5812748 0.6103578 0.6103578 0.7208649 0.7208649 0.8332350 0.8332350 0.8383399 0.8383399 0.9566218 0.9566218 1.1963984 1.1963984 1.3656701 1.3656701 1.4708395 1.4708395 1.4976852 1.4976852 1.5761482 1.5761482 1.6564087 1.6564087 1.7271530 1.7271530 1.7731876 1.7731876 1.8421341 1.8421341 1.9871890 1.9871890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14482 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251931 -5.7251931 -3.2454696 -3.2454696 -3.2396256 -3.2396256 -3.2141551 -3.2141551 -1.9869664 -1.9869664 -1.9840125 -1.9840125 -1.9827839 -1.9827839 -1.9816050 -1.9816050 -1.9779909 -1.9779909 -1.9779126 -1.9779126 -1.9771860 -1.9771860 -1.9764380 -1.9764380 -1.9745190 -1.9745190 -1.9731717 -1.9731717 -0.2996471 -0.2996471 -0.2016866 -0.2016866 0.3003416 0.3003416 0.3748160 0.3748160 0.4901272 0.4901272 0.4909781 0.4909781 0.5331964 0.5331964 0.5812133 0.5812133 0.6103765 0.6103765 0.7207906 0.7207906 0.8326834 0.8326834 0.8376825 0.8376825 0.9566558 0.9566558 1.1963548 1.1963548 1.3657687 1.3657687 1.4709094 1.4709094 1.4969316 1.4969316 1.5764870 1.5764870 1.6559896 1.6559896 1.7280584 1.7280584 1.7729169 1.7729169 1.8417420 1.8417420 1.9869223 1.9869223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14537 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251926 -5.7251926 -3.2454754 -3.2454754 -3.2396250 -3.2396250 -3.2141546 -3.2141546 -1.9869627 -1.9869627 -1.9840141 -1.9840141 -1.9827788 -1.9827788 -1.9816066 -1.9816066 -1.9779927 -1.9779927 -1.9779139 -1.9779139 -1.9771856 -1.9771856 -1.9764366 -1.9764366 -1.9745189 -1.9745189 -1.9731715 -1.9731715 -0.2994816 -0.2994816 -0.2014928 -0.2014928 0.3004802 0.3004802 0.3747833 0.3747833 0.4899862 0.4899862 0.4910127 0.4910127 0.5331940 0.5331940 0.5811495 0.5811495 0.6103952 0.6103952 0.7207152 0.7207152 0.8321351 0.8321351 0.8370267 0.8370267 0.9566900 0.9566900 1.1963102 1.1963102 1.3658658 1.3658658 1.4709610 1.4709610 1.4961778 1.4961778 1.5768392 1.5768392 1.6555761 1.6555761 1.7289482 1.7289482 1.7726626 1.7726626 1.8413548 1.8413548 1.9866574 1.9866574 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14593 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251921 -5.7251921 -3.2454812 -3.2454812 -3.2396243 -3.2396243 -3.2141540 -3.2141540 -1.9869590 -1.9869590 -1.9840156 -1.9840156 -1.9827737 -1.9827737 -1.9816082 -1.9816082 -1.9779945 -1.9779945 -1.9779153 -1.9779153 -1.9771852 -1.9771852 -1.9764352 -1.9764352 -1.9745188 -1.9745188 -1.9731713 -1.9731713 -0.2993155 -0.2993155 -0.2012982 -0.2012982 0.3006191 0.3006191 0.3747499 0.3747499 0.4898458 0.4898458 0.4910469 0.4910469 0.5331916 0.5331916 0.5810835 0.5810835 0.6104139 0.6104139 0.7206388 0.7206388 0.8315903 0.8315903 0.8363725 0.8363725 0.9567245 0.9567245 1.1962645 1.1962645 1.3659616 1.3659616 1.4709946 1.4709946 1.4954238 1.4954238 1.5772041 1.5772041 1.6551686 1.6551686 1.7298207 1.7298207 1.7724263 1.7724263 1.8409726 1.8409726 1.9863943 1.9863943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14648 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251917 -5.7251917 -3.2454871 -3.2454871 -3.2396237 -3.2396237 -3.2141535 -3.2141535 -1.9869552 -1.9869552 -1.9840172 -1.9840172 -1.9827685 -1.9827685 -1.9816098 -1.9816098 -1.9779963 -1.9779963 -1.9779166 -1.9779166 -1.9771848 -1.9771848 -1.9764337 -1.9764337 -1.9745188 -1.9745188 -1.9731710 -1.9731710 -0.2991488 -0.2991488 -0.2011030 -0.2011030 0.3007584 0.3007584 0.3747158 0.3747158 0.4897059 0.4897059 0.4910805 0.4910805 0.5331892 0.5331892 0.5810151 0.5810151 0.6104325 0.6104325 0.7205614 0.7205614 0.8310489 0.8310489 0.8357199 0.8357199 0.9567593 0.9567593 1.1962177 1.1962177 1.3660559 1.3660559 1.4710103 1.4710103 1.4946699 1.4946699 1.5775811 1.5775811 1.6547673 1.6547673 1.7306741 1.7306741 1.7722099 1.7722099 1.8405954 1.8405954 1.9861331 1.9861331 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14703 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251912 -5.7251912 -3.2454929 -3.2454929 -3.2396231 -3.2396231 -3.2141530 -3.2141530 -1.9869514 -1.9869514 -1.9840187 -1.9840187 -1.9827634 -1.9827634 -1.9816113 -1.9816113 -1.9779981 -1.9779981 -1.9779180 -1.9779180 -1.9771844 -1.9771844 -1.9764323 -1.9764323 -1.9745187 -1.9745187 -1.9731708 -1.9731708 -0.2989816 -0.2989816 -0.2009070 -0.2009070 0.3008981 0.3008981 0.3746809 0.3746809 0.4895667 0.4895667 0.4911135 0.4911135 0.5331868 0.5331868 0.5809444 0.5809444 0.6104512 0.6104512 0.7204828 0.7204828 0.8305110 0.8305110 0.8350691 0.8350691 0.9567942 0.9567942 1.1961698 1.1961698 1.3661488 1.3661488 1.4710087 1.4710087 1.4939159 1.4939159 1.5779698 1.5779698 1.6543726 1.6543726 1.7315065 1.7315065 1.7720152 1.7720152 1.8402231 1.8402231 1.9858736 1.9858736 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14758 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251908 -5.7251908 -3.2454988 -3.2454988 -3.2396224 -3.2396224 -3.2141525 -3.2141525 -1.9869477 -1.9869477 -1.9840203 -1.9840203 -1.9827582 -1.9827582 -1.9816129 -1.9816129 -1.9780000 -1.9780000 -1.9779194 -1.9779194 -1.9771840 -1.9771840 -1.9764309 -1.9764309 -1.9745186 -1.9745186 -1.9731706 -1.9731706 -0.2988137 -0.2988137 -0.2007104 -0.2007104 0.3010382 0.3010382 0.3746453 0.3746453 0.4894281 0.4894281 0.4911460 0.4911460 0.5331845 0.5331845 0.5808715 0.5808715 0.6104698 0.6104698 0.7204032 0.7204032 0.8299766 0.8299766 0.8344200 0.8344200 0.9568294 0.9568294 1.1961208 1.1961208 1.3662401 1.3662401 1.4709899 1.4709899 1.4931619 1.4931619 1.5783693 1.5783693 1.6539848 1.6539848 1.7323158 1.7323158 1.7718443 1.7718443 1.8398557 1.8398557 1.9856160 1.9856160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14813 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251903 -5.7251903 -3.2455047 -3.2455047 -3.2396218 -3.2396218 -3.2141519 -3.2141519 -1.9869439 -1.9869439 -1.9840219 -1.9840219 -1.9827530 -1.9827530 -1.9816145 -1.9816145 -1.9780018 -1.9780018 -1.9779207 -1.9779207 -1.9771836 -1.9771836 -1.9764295 -1.9764295 -1.9745185 -1.9745185 -1.9731703 -1.9731703 -0.2986453 -0.2986453 -0.2005130 -0.2005130 0.3011786 0.3011786 0.3746089 0.3746089 0.4892900 0.4892900 0.4911779 0.4911779 0.5331822 0.5331822 0.5807963 0.5807963 0.6104884 0.6104884 0.7203225 0.7203225 0.8294456 0.8294456 0.8337726 0.8337726 0.9568648 0.9568648 1.1960708 1.1960708 1.3663298 1.3663298 1.4709543 1.4709543 1.4924080 1.4924080 1.5787790 1.5787790 1.6536045 1.6536045 1.7330998 1.7330998 1.7716994 1.7716994 1.8394933 1.8394933 1.9853601 1.9853601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14868 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251899 -5.7251899 -3.2455106 -3.2455106 -3.2396212 -3.2396212 -3.2141514 -3.2141514 -1.9869401 -1.9869401 -1.9840235 -1.9840235 -1.9827478 -1.9827478 -1.9816161 -1.9816161 -1.9780036 -1.9780036 -1.9779221 -1.9779221 -1.9771832 -1.9771832 -1.9764280 -1.9764280 -1.9745184 -1.9745184 -1.9731701 -1.9731701 -0.2984763 -0.2984763 -0.2003149 -0.2003149 0.3013194 0.3013194 0.3745717 0.3745717 0.4891526 0.4891526 0.4912092 0.4912092 0.5331800 0.5331800 0.5807188 0.5807188 0.6105069 0.6105069 0.7202406 0.7202406 0.8289182 0.8289182 0.8331270 0.8331270 0.9569005 0.9569005 1.1960196 1.1960196 1.3664178 1.3664178 1.4709022 1.4709022 1.4916541 1.4916541 1.5791983 1.5791983 1.6532319 1.6532319 1.7338563 1.7338563 1.7715826 1.7715826 1.8391358 1.8391358 1.9851060 1.9851060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14923 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251894 -5.7251894 -3.2455165 -3.2455165 -3.2396205 -3.2396205 -3.2141509 -3.2141509 -1.9869363 -1.9869363 -1.9840250 -1.9840250 -1.9827426 -1.9827426 -1.9816177 -1.9816177 -1.9780054 -1.9780054 -1.9779235 -1.9779235 -1.9771828 -1.9771828 -1.9764266 -1.9764266 -1.9745184 -1.9745184 -1.9731699 -1.9731699 -0.2983067 -0.2983067 -0.2001162 -0.2001162 0.3014605 0.3014605 0.3745338 0.3745338 0.4890157 0.4890157 0.4912399 0.4912399 0.5331778 0.5331778 0.5806390 0.5806390 0.6105253 0.6105253 0.7201576 0.7201576 0.8283944 0.8283944 0.8324833 0.8324833 0.9569363 0.9569363 1.1959674 1.1959674 1.3665043 1.3665043 1.4708341 1.4708341 1.4909005 1.4909005 1.5796263 1.5796263 1.6528674 1.6528674 1.7345829 1.7345829 1.7714965 1.7714965 1.8387832 1.8387832 1.9848536 1.9848536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14978 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251889 -5.7251889 -3.2455224 -3.2455224 -3.2396199 -3.2396199 -3.2141504 -3.2141504 -1.9869324 -1.9869324 -1.9840266 -1.9840266 -1.9827374 -1.9827374 -1.9816193 -1.9816193 -1.9780072 -1.9780072 -1.9779249 -1.9779249 -1.9771824 -1.9771824 -1.9764251 -1.9764251 -1.9745183 -1.9745183 -1.9731696 -1.9731696 -0.2981365 -0.2981365 -0.1999167 -0.1999167 0.3016020 0.3016020 0.3744951 0.3744951 0.4888795 0.4888795 0.4912700 0.4912700 0.5331756 0.5331756 0.5805570 0.5805570 0.6105435 0.6105435 0.7200735 0.7200735 0.8278741 0.8278741 0.8318414 0.8318414 0.9569724 0.9569724 1.1959140 1.1959140 1.3665889 1.3665889 1.4707502 1.4707502 1.4901470 1.4901470 1.5800623 1.5800623 1.6525117 1.6525117 1.7352770 1.7352770 1.7714433 1.7714433 1.8384355 1.8384355 1.9846029 1.9846029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15033 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251885 -5.7251885 -3.2455284 -3.2455284 -3.2396192 -3.2396192 -3.2141498 -3.2141498 -1.9869286 -1.9869286 -1.9840282 -1.9840282 -1.9827322 -1.9827322 -1.9816209 -1.9816209 -1.9780091 -1.9780091 -1.9779262 -1.9779262 -1.9771821 -1.9771821 -1.9764237 -1.9764237 -1.9745182 -1.9745182 -1.9731694 -1.9731694 -0.2979657 -0.2979657 -0.1997165 -0.1997165 0.3017438 0.3017438 0.3744556 0.3744556 0.4887439 0.4887439 0.4912995 0.4912995 0.5331735 0.5331735 0.5804727 0.5804727 0.6105617 0.6105617 0.7199883 0.7199883 0.8273574 0.8273574 0.8312014 0.8312014 0.9570087 0.9570087 1.1958595 1.1958595 1.3666718 1.3666718 1.4706510 1.4706510 1.4893937 1.4893937 1.5805054 1.5805054 1.6521651 1.6521651 1.7359363 1.7359363 1.7714257 1.7714257 1.8380928 1.8380928 1.9843540 1.9843540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15088 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251880 -5.7251880 -3.2455343 -3.2455343 -3.2396186 -3.2396186 -3.2141493 -3.2141493 -1.9869248 -1.9869248 -1.9840298 -1.9840298 -1.9827269 -1.9827269 -1.9816226 -1.9816226 -1.9780109 -1.9780109 -1.9779276 -1.9779276 -1.9771817 -1.9771817 -1.9764222 -1.9764222 -1.9745181 -1.9745181 -1.9731691 -1.9731691 -0.2977944 -0.2977944 -0.1995156 -0.1995156 0.3018860 0.3018860 0.3744154 0.3744154 0.4886089 0.4886089 0.4913283 0.4913283 0.5331715 0.5331715 0.5803862 0.5803862 0.6105797 0.6105797 0.7199018 0.7199018 0.8268443 0.8268443 0.8305634 0.8305634 0.9570452 0.9570452 1.1958039 1.1958039 1.3667529 1.3667529 1.4705369 1.4705369 1.4886406 1.4886406 1.5809549 1.5809549 1.6518281 1.6518281 1.7365582 1.7365582 1.7714459 1.7714459 1.8377549 1.8377549 1.9841067 1.9841067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15143 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251875 -5.7251875 -3.2455403 -3.2455403 -3.2396180 -3.2396180 -3.2141487 -3.2141487 -1.9869209 -1.9869209 -1.9840314 -1.9840314 -1.9827217 -1.9827217 -1.9816242 -1.9816242 -1.9780127 -1.9780127 -1.9779290 -1.9779290 -1.9771813 -1.9771813 -1.9764207 -1.9764207 -1.9745180 -1.9745180 -1.9731689 -1.9731689 -0.2976224 -0.2976224 -0.1993141 -0.1993141 0.3020285 0.3020285 0.3743743 0.3743743 0.4884744 0.4884744 0.4913565 0.4913565 0.5331695 0.5331695 0.5802974 0.5802974 0.6105976 0.6105976 0.7198142 0.7198142 0.8263349 0.8263349 0.8299273 0.8299273 0.9570819 0.9570819 1.1957472 1.1957472 1.3668321 1.3668321 1.4704082 1.4704082 1.4878879 1.4878879 1.5814098 1.5814098 1.6515014 1.6515014 1.7371405 1.7371405 1.7715064 1.7715064 1.8374220 1.8374220 1.9838612 1.9838612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15198 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251871 -5.7251871 -3.2455463 -3.2455463 -3.2396173 -3.2396173 -3.2141482 -3.2141482 -1.9869171 -1.9869171 -1.9840330 -1.9840330 -1.9827164 -1.9827164 -1.9816258 -1.9816258 -1.9780146 -1.9780146 -1.9779304 -1.9779304 -1.9771809 -1.9771809 -1.9764193 -1.9764193 -1.9745179 -1.9745179 -1.9731686 -1.9731686 -0.2974499 -0.2974499 -0.1991118 -0.1991118 0.3021714 0.3021714 0.3743324 0.3743324 0.4883406 0.4883406 0.4913840 0.4913840 0.5331676 0.5331676 0.5802065 0.5802065 0.6106153 0.6106153 0.7197254 0.7197254 0.8258291 0.8258291 0.8292932 0.8292932 0.9571188 0.9571188 1.1956894 1.1956894 1.3669094 1.3669094 1.4702654 1.4702654 1.4871355 1.4871355 1.5818692 1.5818692 1.6511854 1.6511854 1.7376807 1.7376807 1.7716093 1.7716093 1.8370939 1.8370939 1.9836172 1.9836172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15253 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251866 -5.7251866 -3.2455523 -3.2455523 -3.2396167 -3.2396167 -3.2141477 -3.2141477 -1.9869132 -1.9869132 -1.9840345 -1.9840345 -1.9827111 -1.9827111 -1.9816274 -1.9816274 -1.9780164 -1.9780164 -1.9779318 -1.9779318 -1.9771805 -1.9771805 -1.9764178 -1.9764178 -1.9745178 -1.9745178 -1.9731684 -1.9731684 -0.2972768 -0.2972768 -0.1989088 -0.1989088 0.3023146 0.3023146 0.3742898 0.3742898 0.4882074 0.4882074 0.4914108 0.4914108 0.5331657 0.5331657 0.5801133 0.5801133 0.6106328 0.6106328 0.7196354 0.7196354 0.8253271 0.8253271 0.8286611 0.8286611 0.9571559 0.9571559 1.1956304 1.1956304 1.3669847 1.3669847 1.4701088 1.4701088 1.4863834 1.4863834 1.5823321 1.5823321 1.6508807 1.6508807 1.7381770 1.7381770 1.7717569 1.7717569 1.8367707 1.8367707 1.9833750 1.9833750 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4413.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15308 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251861 -5.7251861 -3.2455583 -3.2455583 -3.2396160 -3.2396160 -3.2141471 -3.2141471 -1.9869093 -1.9869093 -1.9840361 -1.9840361 -1.9827058 -1.9827058 -1.9816290 -1.9816290 -1.9780183 -1.9780183 -1.9779332 -1.9779332 -1.9771801 -1.9771801 -1.9764163 -1.9764163 -1.9745178 -1.9745178 -1.9731682 -1.9731682 -0.2971031 -0.2971031 -0.1987051 -0.1987051 0.3024581 0.3024581 0.3742463 0.3742463 0.4880748 0.4880748 0.4914370 0.4914370 0.5331639 0.5331639 0.5800179 0.5800179 0.6106502 0.6106502 0.7195441 0.7195441 0.8248287 0.8248287 0.8280312 0.8280312 0.9571932 0.9571932 1.1955703 1.1955703 1.3670580 1.3670580 1.4699389 1.4699389 1.4856317 1.4856317 1.5827977 1.5827977 1.6505880 1.6505880 1.7386274 1.7386274 1.7719507 1.7719507 1.8364524 1.8364524 1.9831343 1.9831343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15363 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251857 -5.7251857 -3.2455643 -3.2455643 -3.2396154 -3.2396154 -3.2141466 -3.2141466 -1.9869055 -1.9869055 -1.9840377 -1.9840377 -1.9827005 -1.9827005 -1.9816306 -1.9816306 -1.9780201 -1.9780201 -1.9779346 -1.9779346 -1.9771796 -1.9771796 -1.9764148 -1.9764148 -1.9745177 -1.9745177 -1.9731679 -1.9731679 -0.2969289 -0.2969289 -0.1985007 -0.1985007 0.3026020 0.3026020 0.3742019 0.3742019 0.4879428 0.4879428 0.4914624 0.4914624 0.5331622 0.5331622 0.5799203 0.5799203 0.6106673 0.6106673 0.7194516 0.7194516 0.8243340 0.8243340 0.8274033 0.8274033 0.9572307 0.9572307 1.1955090 1.1955090 1.3671292 1.3671292 1.4697561 1.4697561 1.4848804 1.4848804 1.5832648 1.5832648 1.6503079 1.6503079 1.7390305 1.7390305 1.7721923 1.7721923 1.8361390 1.8361390 1.9828952 1.9828952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15419 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251852 -5.7251852 -3.2455704 -3.2455704 -3.2396147 -3.2396147 -3.2141460 -3.2141460 -1.9869016 -1.9869016 -1.9840393 -1.9840393 -1.9826952 -1.9826952 -1.9816323 -1.9816323 -1.9780220 -1.9780220 -1.9779360 -1.9779360 -1.9771792 -1.9771792 -1.9764133 -1.9764133 -1.9745176 -1.9745176 -1.9731677 -1.9731677 -0.2967540 -0.2967540 -0.1982957 -0.1982957 0.3027462 0.3027462 0.3741568 0.3741568 0.4878115 0.4878115 0.4914871 0.4914871 0.5331605 0.5331605 0.5798205 0.5798205 0.6106841 0.6106841 0.7193579 0.7193579 0.8238431 0.8238431 0.8267776 0.8267776 0.9572683 0.9572683 1.1954466 1.1954466 1.3671982 1.3671982 1.4695607 1.4695607 1.4841296 1.4841296 1.5837325 1.5837325 1.6500411 1.6500411 1.7393853 1.7393853 1.7724827 1.7724827 1.8358304 1.8358304 1.9826578 1.9826578 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15474 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251848 -5.7251848 -3.2455774 -3.2455774 -3.2396142 -3.2396142 -3.2141457 -3.2141457 -1.9869247 -1.9869247 -1.9840417 -1.9840417 -1.9827012 -1.9827012 -1.9816483 -1.9816483 -1.9780401 -1.9780401 -1.9779523 -1.9779523 -1.9771792 -1.9771792 -1.9764237 -1.9764237 -1.9745182 -1.9745182 -1.9731677 -1.9731677 -0.2965787 -0.2965787 -0.1980899 -0.1980899 0.3028898 0.3028898 0.3741099 0.3741099 0.4876793 0.4876793 0.4915044 0.4915044 0.5331585 0.5331585 0.5797156 0.5797156 0.6106939 0.6106939 0.7192614 0.7192614 0.8233557 0.8233557 0.8261529 0.8261529 0.9573052 0.9573052 1.1953826 1.1953826 1.3672644 1.3672644 1.4693529 1.4693529 1.4833769 1.4833769 1.5841976 1.5841976 1.6497868 1.6497868 1.7396871 1.7396871 1.7728213 1.7728213 1.8355181 1.8355181 1.9824083 1.9824083 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15529 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251843 -5.7251843 -3.2455834 -3.2455834 -3.2396136 -3.2396136 -3.2141451 -3.2141451 -1.9869208 -1.9869208 -1.9840433 -1.9840433 -1.9826959 -1.9826959 -1.9816499 -1.9816499 -1.9780421 -1.9780421 -1.9779537 -1.9779537 -1.9771788 -1.9771788 -1.9764222 -1.9764222 -1.9745181 -1.9745181 -1.9731674 -1.9731674 -0.2964027 -0.2964027 -0.1978834 -0.1978834 0.3030347 0.3030347 0.3740631 0.3740631 0.4875491 0.4875491 0.4915277 0.4915277 0.5331571 0.5331571 0.5796114 0.5796114 0.6107102 0.6107102 0.7191651 0.7191651 0.8228723 0.8228723 0.8255315 0.8255315 0.9573432 0.9573432 1.1953179 1.1953179 1.3673289 1.3673289 1.4691338 1.4691338 1.4826271 1.4826271 1.5846632 1.5846632 1.6495487 1.6495487 1.7399435 1.7399435 1.7732110 1.7732110 1.8352192 1.8352192 1.9821740 1.9821740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15584 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251838 -5.7251838 -3.2455895 -3.2455895 -3.2396129 -3.2396129 -3.2141446 -3.2141446 -1.9869169 -1.9869169 -1.9840449 -1.9840449 -1.9826906 -1.9826906 -1.9816516 -1.9816516 -1.9780440 -1.9780440 -1.9779552 -1.9779552 -1.9771783 -1.9771783 -1.9764207 -1.9764207 -1.9745180 -1.9745180 -1.9731672 -1.9731672 -0.2962261 -0.2962261 -0.1976763 -0.1976763 0.3031799 0.3031799 0.3740154 0.3740154 0.4874196 0.4874196 0.4915502 0.4915502 0.5331557 0.5331557 0.5795051 0.5795051 0.6107263 0.6107263 0.7190675 0.7190675 0.8223927 0.8223927 0.8249124 0.8249124 0.9573815 0.9573815 1.1952520 1.1952520 1.3673911 1.3673911 1.4689036 1.4689036 1.4818778 1.4818778 1.5851261 1.5851261 1.6493261 1.6493261 1.7401508 1.7401508 1.7736502 1.7736502 1.8349251 1.8349251 1.9819412 1.9819412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15639 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251833 -5.7251833 -3.2455956 -3.2455956 -3.2396123 -3.2396123 -3.2141440 -3.2141440 -1.9869130 -1.9869130 -1.9840465 -1.9840465 -1.9826853 -1.9826853 -1.9816532 -1.9816532 -1.9780459 -1.9780459 -1.9779566 -1.9779566 -1.9771779 -1.9771779 -1.9764193 -1.9764193 -1.9745180 -1.9745180 -1.9731669 -1.9731669 -0.2960490 -0.2960490 -0.1974684 -0.1974684 0.3033255 0.3033255 0.3739668 0.3739668 0.4872906 0.4872906 0.4915719 0.4915719 0.5331544 0.5331544 0.5793967 0.5793967 0.6107421 0.6107421 0.7189685 0.7189685 0.8219170 0.8219170 0.8242956 0.8242956 0.9574199 0.9574199 1.1951849 1.1951849 1.3674510 1.3674510 1.4686625 1.4686625 1.4811292 1.4811292 1.5855851 1.5855851 1.6491197 1.6491197 1.7403096 1.7403096 1.7741382 1.7741382 1.8346359 1.8346359 1.9817099 1.9817099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15694 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251829 -5.7251829 -3.2456017 -3.2456017 -3.2396116 -3.2396116 -3.2141435 -3.2141435 -1.9869091 -1.9869091 -1.9840482 -1.9840482 -1.9826799 -1.9826799 -1.9816549 -1.9816549 -1.9780478 -1.9780478 -1.9779581 -1.9779581 -1.9771775 -1.9771775 -1.9764178 -1.9764178 -1.9745179 -1.9745179 -1.9731667 -1.9731667 -0.2958712 -0.2958712 -0.1972598 -0.1972598 0.3034713 0.3034713 0.3739173 0.3739173 0.4871623 0.4871623 0.4915929 0.4915929 0.5331532 0.5331532 0.5792861 0.5792861 0.6107576 0.6107576 0.7188683 0.7188683 0.8214450 0.8214450 0.8236811 0.8236811 0.9574584 0.9574584 1.1951166 1.1951166 1.3675083 1.3675083 1.4684110 1.4684110 1.4803811 1.4803811 1.5860392 1.5860392 1.6489304 1.6489304 1.7404212 1.7404212 1.7746739 1.7746739 1.8343514 1.8343514 1.9814800 1.9814800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15749 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251824 -5.7251824 -3.2456079 -3.2456079 -3.2396109 -3.2396109 -3.2141429 -3.2141429 -1.9869052 -1.9869052 -1.9840498 -1.9840498 -1.9826746 -1.9826746 -1.9816565 -1.9816565 -1.9780498 -1.9780498 -1.9779595 -1.9779595 -1.9771771 -1.9771771 -1.9764163 -1.9764163 -1.9745178 -1.9745178 -1.9731664 -1.9731664 -0.2956929 -0.2956929 -0.1970506 -0.1970506 0.3036175 0.3036175 0.3738670 0.3738670 0.4870346 0.4870346 0.4916130 0.4916130 0.5331522 0.5331522 0.5791733 0.5791733 0.6107728 0.6107728 0.7187667 0.7187667 0.8209769 0.8209769 0.8230689 0.8230689 0.9574972 0.9574972 1.1950472 1.1950472 1.3675631 1.3675631 1.4681495 1.4681495 1.4796337 1.4796337 1.5864871 1.5864871 1.6487590 1.6487590 1.7404868 1.7404868 1.7752559 1.7752559 1.8340717 1.8340717 1.9812517 1.9812517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15804 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251819 -5.7251819 -3.2456140 -3.2456140 -3.2396103 -3.2396103 -3.2141424 -3.2141424 -1.9869013 -1.9869013 -1.9840514 -1.9840514 -1.9826692 -1.9826692 -1.9816582 -1.9816582 -1.9780517 -1.9780517 -1.9779610 -1.9779610 -1.9771767 -1.9771767 -1.9764148 -1.9764148 -1.9745177 -1.9745177 -1.9731662 -1.9731662 -0.2955141 -0.2955141 -0.1968406 -0.1968406 0.3037640 0.3037640 0.3738158 0.3738158 0.4869075 0.4869075 0.4916324 0.4916324 0.5331512 0.5331512 0.5790584 0.5790584 0.6107877 0.6107877 0.7186638 0.7186638 0.8205127 0.8205127 0.8224591 0.8224591 0.9575361 0.9575361 1.1949766 1.1949766 1.3676154 1.3676154 1.4678784 1.4678784 1.4788869 1.4788869 1.5869276 1.5869276 1.6486063 1.6486063 1.7405081 1.7405081 1.7758825 1.7758825 1.8337967 1.8337967 1.9810247 1.9810247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15859 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251814 -5.7251814 -3.2456202 -3.2456202 -3.2396096 -3.2396096 -3.2141418 -3.2141418 -1.9868973 -1.9868973 -1.9840530 -1.9840530 -1.9826638 -1.9826638 -1.9816599 -1.9816599 -1.9780536 -1.9780536 -1.9779625 -1.9779625 -1.9771763 -1.9771763 -1.9764133 -1.9764133 -1.9745176 -1.9745176 -1.9731659 -1.9731659 -0.2953346 -0.2953346 -0.1966300 -0.1966300 0.3039108 0.3039108 0.3737636 0.3737636 0.4867810 0.4867810 0.4916509 0.4916509 0.5331503 0.5331503 0.5789414 0.5789414 0.6108023 0.6108023 0.7185594 0.7185594 0.8200524 0.8200524 0.8218518 0.8218518 0.9575752 0.9575752 1.1949048 1.1949048 1.3676650 1.3676650 1.4675981 1.4675981 1.4781409 1.4781409 1.5873596 1.5873596 1.6484732 1.6484732 1.7404871 1.7404871 1.7765518 1.7765518 1.8335266 1.8335266 1.9807992 1.9807992 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15914 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251809 -5.7251809 -3.2456264 -3.2456264 -3.2396089 -3.2396089 -3.2141413 -3.2141413 -1.9868934 -1.9868934 -1.9840547 -1.9840547 -1.9826584 -1.9826584 -1.9816615 -1.9816615 -1.9780556 -1.9780556 -1.9779639 -1.9779639 -1.9771759 -1.9771759 -1.9764118 -1.9764118 -1.9745175 -1.9745175 -1.9731657 -1.9731657 -0.2951546 -0.2951546 -0.1964186 -0.1964186 0.3040579 0.3040579 0.3737106 0.3737106 0.4866552 0.4866552 0.4916686 0.4916686 0.5331496 0.5331496 0.5788223 0.5788223 0.6108165 0.6108165 0.7184537 0.7184537 0.8195960 0.8195960 0.8212468 0.8212468 0.9576145 0.9576145 1.1948317 1.1948317 1.3677119 1.3677119 1.4673091 1.4673091 1.4773956 1.4773956 1.5877820 1.5877820 1.6483605 1.6483605 1.7404259 1.7404259 1.7772616 1.7772616 1.8332611 1.8332611 1.9805751 1.9805751 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15969 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251805 -5.7251805 -3.2456325 -3.2456325 -3.2396083 -3.2396083 -3.2141407 -3.2141407 -1.9868895 -1.9868895 -1.9840563 -1.9840563 -1.9826530 -1.9826530 -1.9816632 -1.9816632 -1.9780575 -1.9780575 -1.9779654 -1.9779654 -1.9771755 -1.9771755 -1.9764103 -1.9764103 -1.9745174 -1.9745174 -1.9731654 -1.9731654 -0.2949739 -0.2949739 -0.1962066 -0.1962066 0.3042053 0.3042053 0.3736567 0.3736567 0.4865299 0.4865299 0.4916854 0.4916854 0.5331490 0.5331490 0.5787011 0.5787011 0.6108303 0.6108303 0.7183466 0.7183466 0.8191435 0.8191435 0.8206444 0.8206444 0.9576539 0.9576539 1.1947575 1.1947575 1.3677559 1.3677559 1.4670117 1.4670117 1.4766510 1.4766510 1.5881933 1.5881933 1.6482692 1.6482692 1.7403266 1.7403266 1.7780098 1.7780098 1.8330004 1.8330004 1.9803524 1.9803524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16024 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251800 -5.7251800 -3.2456387 -3.2456387 -3.2396076 -3.2396076 -3.2141402 -3.2141402 -1.9868855 -1.9868855 -1.9840580 -1.9840580 -1.9826476 -1.9826476 -1.9816648 -1.9816648 -1.9780595 -1.9780595 -1.9779668 -1.9779668 -1.9771750 -1.9771750 -1.9764088 -1.9764088 -1.9745173 -1.9745173 -1.9731651 -1.9731651 -0.2947928 -0.2947928 -0.1959939 -0.1959939 0.3043531 0.3043531 0.3736019 0.3736019 0.4864053 0.4864053 0.4917014 0.4917014 0.5331485 0.5331485 0.5785778 0.5785778 0.6108438 0.6108438 0.7182381 0.7182381 0.8186950 0.8186950 0.8200445 0.8200445 0.9576934 0.9576934 1.1946821 1.1946821 1.3677972 1.3677972 1.4667063 1.4667063 1.4759072 1.4759072 1.5885926 1.5885926 1.6482000 1.6482000 1.7401915 1.7401915 1.7787942 1.7787942 1.8327444 1.8327444 1.9801310 1.9801310 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16079 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251795 -5.7251795 -3.2456450 -3.2456450 -3.2396069 -3.2396069 -3.2141396 -3.2141396 -1.9868815 -1.9868815 -1.9840596 -1.9840596 -1.9826421 -1.9826421 -1.9816665 -1.9816665 -1.9780614 -1.9780614 -1.9779683 -1.9779683 -1.9771746 -1.9771746 -1.9764073 -1.9764073 -1.9745172 -1.9745172 -1.9731649 -1.9731649 -0.2946110 -0.2946110 -0.1957804 -0.1957804 0.3045011 0.3045011 0.3735461 0.3735461 0.4862813 0.4862813 0.4917165 0.4917165 0.5331482 0.5331482 0.5784524 0.5784524 0.6108568 0.6108568 0.7181282 0.7181282 0.8182504 0.8182504 0.8194471 0.8194471 0.9577332 0.9577332 1.1946054 1.1946054 1.3678355 1.3678355 1.4663933 1.4663933 1.4751642 1.4751642 1.5889787 1.5889787 1.6481539 1.6481539 1.7400228 1.7400228 1.7796124 1.7796124 1.8324931 1.8324931 1.9799109 1.9799109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16134 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251790 -5.7251790 -3.2456512 -3.2456512 -3.2396062 -3.2396062 -3.2141390 -3.2141390 -1.9868776 -1.9868776 -1.9840612 -1.9840612 -1.9826367 -1.9826367 -1.9816682 -1.9816682 -1.9780634 -1.9780634 -1.9779698 -1.9779698 -1.9771742 -1.9771742 -1.9764058 -1.9764058 -1.9745171 -1.9745171 -1.9731646 -1.9731646 -0.2944287 -0.2944287 -0.1955663 -0.1955663 0.3046494 0.3046494 0.3734894 0.3734894 0.4861578 0.4861578 0.4917307 0.4917307 0.5331480 0.5331480 0.5783250 0.5783250 0.6108695 0.6108695 0.7180168 0.7180168 0.8178098 0.8178098 0.8188523 0.8188523 0.9577730 0.9577730 1.1945276 1.1945276 1.3678707 1.3678707 1.4660731 1.4660731 1.4744221 1.4744221 1.5893503 1.5893503 1.6481317 1.6481317 1.7398228 1.7398228 1.7804622 1.7804622 1.8322465 1.8322465 1.9796921 1.9796921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16189 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251785 -5.7251785 -3.2456574 -3.2456574 -3.2396056 -3.2396056 -3.2141385 -3.2141385 -1.9868736 -1.9868736 -1.9840629 -1.9840629 -1.9826312 -1.9826312 -1.9816698 -1.9816698 -1.9780653 -1.9780653 -1.9779712 -1.9779712 -1.9771738 -1.9771738 -1.9764042 -1.9764042 -1.9745170 -1.9745170 -1.9731644 -1.9731644 -0.2942458 -0.2942458 -0.1953515 -0.1953515 0.3047981 0.3047981 0.3734318 0.3734318 0.4860350 0.4860350 0.4917440 0.4917440 0.5331480 0.5331480 0.5781955 0.5781955 0.6108818 0.6108818 0.7179039 0.7179039 0.8173731 0.8173731 0.8182602 0.8182602 0.9578131 0.9578131 1.1944485 1.1944485 1.3679029 1.3679029 1.4657461 1.4657461 1.4736808 1.4736808 1.5897063 1.5897063 1.6481342 1.6481342 1.7395935 1.7395935 1.7813416 1.7813416 1.8320046 1.8320046 1.9794746 1.9794746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16244 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251780 -5.7251780 -3.2456637 -3.2456637 -3.2396049 -3.2396049 -3.2141379 -3.2141379 -1.9868696 -1.9868696 -1.9840645 -1.9840645 -1.9826258 -1.9826258 -1.9816715 -1.9816715 -1.9780673 -1.9780673 -1.9779727 -1.9779727 -1.9771734 -1.9771734 -1.9764027 -1.9764027 -1.9745169 -1.9745169 -1.9731641 -1.9731641 -0.2940623 -0.2940623 -0.1951360 -0.1951360 0.3049470 0.3049470 0.3733732 0.3733732 0.4859129 0.4859129 0.4917564 0.4917564 0.5331481 0.5331481 0.5780639 0.5780639 0.6108937 0.6108937 0.7177896 0.7177896 0.8169405 0.8169405 0.8176706 0.8176706 0.9578532 0.9578532 1.1943681 1.1943681 1.3679320 1.3679320 1.4654126 1.4654126 1.4729404 1.4729404 1.5900457 1.5900457 1.6481622 1.6481622 1.7393369 1.7393369 1.7822484 1.7822484 1.8317673 1.8317673 1.9792584 1.9792584 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16300 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251776 -5.7251776 -3.2456699 -3.2456699 -3.2396042 -3.2396042 -3.2141374 -3.2141374 -1.9868656 -1.9868656 -1.9840662 -1.9840662 -1.9826203 -1.9826203 -1.9816732 -1.9816732 -1.9780693 -1.9780693 -1.9779742 -1.9779742 -1.9771729 -1.9771729 -1.9764012 -1.9764012 -1.9745168 -1.9745168 -1.9731638 -1.9731638 -0.2938783 -0.2938783 -0.1949198 -0.1949198 0.3050962 0.3050962 0.3733136 0.3733136 0.4857913 0.4857913 0.4917678 0.4917678 0.5331483 0.5331483 0.5779302 0.5779302 0.6109051 0.6109051 0.7176738 0.7176738 0.8165119 0.8165119 0.8170838 0.8170838 0.9578935 0.9578935 1.1942866 1.1942866 1.3679578 1.3679578 1.4650731 1.4650731 1.4722008 1.4722008 1.5903674 1.5903674 1.6482166 1.6482166 1.7390552 1.7390552 1.7831807 1.7831807 1.8315346 1.8315346 1.9790434 1.9790434 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16355 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251771 -5.7251771 -3.2456762 -3.2456762 -3.2396035 -3.2396035 -3.2141368 -3.2141368 -1.9868616 -1.9868616 -1.9840679 -1.9840679 -1.9826148 -1.9826148 -1.9816749 -1.9816749 -1.9780712 -1.9780712 -1.9779757 -1.9779757 -1.9771725 -1.9771725 -1.9763996 -1.9763996 -1.9745167 -1.9745167 -1.9731636 -1.9731636 -0.2936936 -0.2936936 -0.1947029 -0.1947029 0.3052457 0.3052457 0.3732531 0.3732531 0.4856703 0.4856703 0.4917783 0.4917783 0.5331488 0.5331488 0.5777946 0.5777946 0.6109161 0.6109161 0.7175565 0.7175565 0.8160873 0.8160873 0.8164997 0.8164997 0.9579340 0.9579340 1.1942038 1.1942038 1.3679803 1.3679803 1.4647278 1.4647278 1.4714623 1.4714623 1.5906704 1.5906704 1.6482979 1.6482979 1.7387500 1.7387500 1.7841366 1.7841366 1.8313066 1.8313066 1.9788296 1.9788296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16410 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251766 -5.7251766 -3.2456825 -3.2456825 -3.2396029 -3.2396029 -3.2141362 -3.2141362 -1.9868576 -1.9868576 -1.9840695 -1.9840695 -1.9826093 -1.9826093 -1.9816765 -1.9816765 -1.9780732 -1.9780732 -1.9779771 -1.9779771 -1.9771721 -1.9771721 -1.9763981 -1.9763981 -1.9745166 -1.9745166 -1.9731633 -1.9731633 -0.2935085 -0.2935085 -0.1944853 -0.1944853 0.3053955 0.3053955 0.3731917 0.3731917 0.4855500 0.4855500 0.4917878 0.4917878 0.5331494 0.5331494 0.5776569 0.5776569 0.6109266 0.6109266 0.7174377 0.7174377 0.8156668 0.8156668 0.8159184 0.8159184 0.9579746 0.9579746 1.1941197 1.1941197 1.3679994 1.3679994 1.4643771 1.4643771 1.4707246 1.4707246 1.5909538 1.5909538 1.6484070 1.6484070 1.7384230 1.7384230 1.7851145 1.7851145 1.8310832 1.8310832 1.9786170 1.9786170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16465 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251761 -5.7251761 -3.2456888 -3.2456888 -3.2396022 -3.2396022 -3.2141357 -3.2141357 -1.9868535 -1.9868535 -1.9840712 -1.9840712 -1.9826038 -1.9826038 -1.9816782 -1.9816782 -1.9780752 -1.9780752 -1.9779786 -1.9779786 -1.9771717 -1.9771717 -1.9763965 -1.9763965 -1.9745165 -1.9745165 -1.9731630 -1.9731630 -0.2933227 -0.2933227 -0.1942670 -0.1942670 0.3055456 0.3055456 0.3731292 0.3731292 0.4854302 0.4854302 0.4917964 0.4917964 0.5331501 0.5331501 0.5775172 0.5775172 0.6109367 0.6109367 0.7173173 0.7173173 0.8152503 0.8152503 0.8153398 0.8153398 0.9580153 0.9580153 1.1940344 1.1940344 1.3680150 1.3680150 1.4640214 1.4640214 1.4699880 1.4699880 1.5912166 1.5912166 1.6485444 1.6485444 1.7380760 1.7380760 1.7861127 1.7861127 1.8308643 1.8308643 1.9784056 1.9784056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16520 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251756 -5.7251756 -3.2456951 -3.2456951 -3.2396015 -3.2396015 -3.2141351 -3.2141351 -1.9868495 -1.9868495 -1.9840729 -1.9840729 -1.9825983 -1.9825983 -1.9816799 -1.9816799 -1.9780772 -1.9780772 -1.9779801 -1.9779801 -1.9771712 -1.9771712 -1.9763950 -1.9763950 -1.9745164 -1.9745164 -1.9731627 -1.9731627 -0.2931364 -0.2931364 -0.1940481 -0.1940481 0.3056960 0.3056960 0.3730658 0.3730658 0.4853111 0.4853111 0.4918039 0.4918039 0.5331511 0.5331511 0.5773755 0.5773755 0.6109464 0.6109464 0.7171954 0.7171954 0.8147640 0.8147640 0.8148379 0.8148379 0.9580562 0.9580562 1.1939478 1.1939478 1.3680271 1.3680271 1.4636611 1.4636611 1.4692523 1.4692523 1.5914581 1.5914581 1.6487107 1.6487107 1.7377102 1.7377102 1.7871297 1.7871297 1.8306501 1.8306501 1.9781953 1.9781953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16575 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251751 -5.7251751 -3.2457015 -3.2457015 -3.2396008 -3.2396008 -3.2141345 -3.2141345 -1.9868455 -1.9868455 -1.9840745 -1.9840745 -1.9825928 -1.9825928 -1.9816816 -1.9816816 -1.9780791 -1.9780791 -1.9779816 -1.9779816 -1.9771708 -1.9771708 -1.9763934 -1.9763934 -1.9745163 -1.9745163 -1.9731625 -1.9731625 -0.2929495 -0.2929495 -0.1938284 -0.1938284 0.3058466 0.3058466 0.3730014 0.3730014 0.4851926 0.4851926 0.4918104 0.4918104 0.5331522 0.5331522 0.5772318 0.5772318 0.6109555 0.6109555 0.7170720 0.7170720 0.8141911 0.8141911 0.8144296 0.8144296 0.9580972 0.9580972 1.1938600 1.1938600 1.3680355 1.3680355 1.4632964 1.4632964 1.4685177 1.4685177 1.5916775 1.5916775 1.6489063 1.6489063 1.7373272 1.7373272 1.7881643 1.7881643 1.8304404 1.8304404 1.9779860 1.9779860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16630 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251746 -5.7251746 -3.2457078 -3.2457078 -3.2396001 -3.2396001 -3.2141340 -3.2141340 -1.9868414 -1.9868414 -1.9840762 -1.9840762 -1.9825873 -1.9825873 -1.9816832 -1.9816832 -1.9780811 -1.9780811 -1.9779831 -1.9779831 -1.9771704 -1.9771704 -1.9763919 -1.9763919 -1.9745162 -1.9745162 -1.9731622 -1.9731622 -0.2927620 -0.2927620 -0.1936081 -0.1936081 0.3059975 0.3059975 0.3729360 0.3729360 0.4850747 0.4850747 0.4918160 0.4918160 0.5331535 0.5331535 0.5770861 0.5770861 0.6109642 0.6109642 0.7169469 0.7169469 0.8136211 0.8136211 0.8140254 0.8140254 0.9581383 0.9581383 1.1937709 1.1937709 1.3680403 1.3680403 1.4629277 1.4629277 1.4677841 1.4677841 1.5918742 1.5918742 1.6491317 1.6491317 1.7369281 1.7369281 1.7892150 1.7892150 1.8302352 1.8302352 1.9777779 1.9777779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16685 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251741 -5.7251741 -3.2457142 -3.2457142 -3.2395994 -3.2395994 -3.2141334 -3.2141334 -1.9868374 -1.9868374 -1.9840779 -1.9840779 -1.9825817 -1.9825817 -1.9816849 -1.9816849 -1.9780831 -1.9780831 -1.9779846 -1.9779846 -1.9771699 -1.9771699 -1.9763903 -1.9763903 -1.9745161 -1.9745161 -1.9731619 -1.9731619 -0.2925740 -0.2925740 -0.1933871 -0.1933871 0.3061487 0.3061487 0.3728696 0.3728696 0.4849574 0.4849574 0.4918204 0.4918204 0.5331551 0.5331551 0.5769384 0.5769384 0.6109724 0.6109724 0.7168203 0.7168203 0.8130540 0.8130540 0.8136252 0.8136252 0.9581795 0.9581795 1.1936805 1.1936805 1.3680412 1.3680412 1.4625553 1.4625553 1.4670516 1.4670516 1.5920476 1.5920476 1.6493872 1.6493872 1.7365141 1.7365141 1.7902808 1.7902808 1.8300345 1.8300345 1.9775709 1.9775709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16740 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251736 -5.7251736 -3.2457205 -3.2457205 -3.2395987 -3.2395987 -3.2141328 -3.2141328 -1.9868333 -1.9868333 -1.9840795 -1.9840795 -1.9825762 -1.9825762 -1.9816866 -1.9816866 -1.9780851 -1.9780851 -1.9779861 -1.9779861 -1.9771695 -1.9771695 -1.9763887 -1.9763887 -1.9745160 -1.9745160 -1.9731616 -1.9731616 -0.2923854 -0.2923854 -0.1931654 -0.1931654 0.3063001 0.3063001 0.3728022 0.3728022 0.4848407 0.4848407 0.4918239 0.4918239 0.5331568 0.5331568 0.5767887 0.5767887 0.6109800 0.6109800 0.7166921 0.7166921 0.8124899 0.8124899 0.8132293 0.8132293 0.9582209 0.9582209 1.1935889 1.1935889 1.3680382 1.3680382 1.4621795 1.4621795 1.4663202 1.4663202 1.5921973 1.5921973 1.6496731 1.6496731 1.7360862 1.7360862 1.7913605 1.7913605 1.8298384 1.8298384 1.9773649 1.9773649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16795 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251731 -5.7251731 -3.2457269 -3.2457269 -3.2395980 -3.2395980 -3.2141322 -3.2141322 -1.9868292 -1.9868292 -1.9840812 -1.9840812 -1.9825706 -1.9825706 -1.9816883 -1.9816883 -1.9780871 -1.9780871 -1.9779876 -1.9779876 -1.9771691 -1.9771691 -1.9763871 -1.9763871 -1.9745159 -1.9745159 -1.9731614 -1.9731614 -0.2921963 -0.2921963 -0.1929429 -0.1929429 0.3064518 0.3064518 0.3727337 0.3727337 0.4847246 0.4847246 0.4918262 0.4918262 0.5331587 0.5331587 0.5766371 0.5766371 0.6109872 0.6109872 0.7165623 0.7165623 0.8119287 0.8119287 0.8128374 0.8128374 0.9582623 0.9582623 1.1934959 1.1934959 1.3680313 1.3680313 1.4618008 1.4618008 1.4655899 1.4655899 1.5923228 1.5923228 1.6499894 1.6499894 1.7356454 1.7356454 1.7924532 1.7924532 1.8296467 1.8296467 1.9771598 1.9771598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16850 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251726 -5.7251726 -3.2457333 -3.2457333 -3.2395973 -3.2395973 -3.2141317 -3.2141317 -1.9868251 -1.9868251 -1.9840829 -1.9840829 -1.9825650 -1.9825650 -1.9816899 -1.9816899 -1.9780891 -1.9780891 -1.9779891 -1.9779891 -1.9771686 -1.9771686 -1.9763856 -1.9763856 -1.9745158 -1.9745158 -1.9731611 -1.9731611 -0.2920066 -0.2920066 -0.1927199 -0.1927199 0.3066038 0.3066038 0.3726642 0.3726642 0.4846091 0.4846091 0.4918275 0.4918275 0.5331609 0.5331609 0.5764836 0.5764836 0.6109939 0.6109939 0.7164309 0.7164309 0.8113706 0.8113706 0.8124497 0.8124497 0.9583039 0.9583039 1.1934017 1.1934017 1.3680202 1.3680202 1.4614193 1.4614193 1.4648608 1.4648608 1.5924239 1.5924239 1.6503363 1.6503363 1.7351927 1.7351927 1.7935581 1.7935581 1.8294595 1.8294595 1.9769558 1.9769558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16905 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251721 -5.7251721 -3.2457397 -3.2457397 -3.2395967 -3.2395967 -3.2141311 -3.2141311 -1.9868211 -1.9868211 -1.9840846 -1.9840846 -1.9825594 -1.9825594 -1.9816916 -1.9816916 -1.9780911 -1.9780911 -1.9779906 -1.9779906 -1.9771682 -1.9771682 -1.9763840 -1.9763840 -1.9745157 -1.9745157 -1.9731608 -1.9731608 -0.2918163 -0.2918163 -0.1924961 -0.1924961 0.3067560 0.3067560 0.3725937 0.3725937 0.4844942 0.4844942 0.4918276 0.4918276 0.5331633 0.5331633 0.5763281 0.5763281 0.6110000 0.6110000 0.7162978 0.7162978 0.8108155 0.8108155 0.8120662 0.8120662 0.9583456 0.9583456 1.1933061 1.1933061 1.3680051 1.3680051 1.4610354 1.4610354 1.4641327 1.4641327 1.5925005 1.5925005 1.6507137 1.6507137 1.7347288 1.7347288 1.7946742 1.7946742 1.8292768 1.8292768 1.9767527 1.9767527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16960 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251716 -5.7251716 -3.2457461 -3.2457461 -3.2395960 -3.2395960 -3.2141305 -3.2141305 -1.9868170 -1.9868170 -1.9840863 -1.9840863 -1.9825538 -1.9825538 -1.9816933 -1.9816933 -1.9780931 -1.9780931 -1.9779921 -1.9779921 -1.9771678 -1.9771678 -1.9763824 -1.9763824 -1.9745156 -1.9745156 -1.9731605 -1.9731605 -0.2916254 -0.2916254 -0.1922716 -0.1922716 0.3069085 0.3069085 0.3725222 0.3725222 0.4843799 0.4843799 0.4918267 0.4918267 0.5331659 0.5331659 0.5761707 0.5761707 0.6110056 0.6110056 0.7161631 0.7161631 0.8102634 0.8102634 0.8116868 0.8116868 0.9583874 0.9583874 1.1932093 1.1932093 1.3679857 1.3679857 1.4606493 1.4606493 1.4634059 1.4634059 1.5925524 1.5925524 1.6511215 1.6511215 1.7342544 1.7342544 1.7958008 1.7958008 1.8290984 1.8290984 1.9765506 1.9765506 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17015 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251711 -5.7251711 -3.2457526 -3.2457526 -3.2395953 -3.2395953 -3.2141299 -3.2141299 -1.9868129 -1.9868129 -1.9840880 -1.9840880 -1.9825482 -1.9825482 -1.9816950 -1.9816950 -1.9780951 -1.9780951 -1.9779936 -1.9779936 -1.9771673 -1.9771673 -1.9763808 -1.9763808 -1.9745154 -1.9745154 -1.9731602 -1.9731602 -0.2914340 -0.2914340 -0.1920465 -0.1920465 0.3070613 0.3070613 0.3724496 0.3724496 0.4842663 0.4842663 0.4918246 0.4918246 0.5331687 0.5331687 0.5760113 0.5760113 0.6110107 0.6110107 0.7160267 0.7160267 0.8097145 0.8097145 0.8113116 0.8113116 0.9584294 0.9584294 1.1931112 1.1931112 1.3679619 1.3679619 1.4602615 1.4602615 1.4626802 1.4626802 1.5925797 1.5925797 1.6515596 1.6515596 1.7337703 1.7337703 1.7969372 1.7969372 1.8289245 1.8289245 1.9763494 1.9763494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17070 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251706 -5.7251706 -3.2457590 -3.2457590 -3.2395946 -3.2395946 -3.2141294 -3.2141294 -1.9868088 -1.9868088 -1.9840897 -1.9840897 -1.9825426 -1.9825426 -1.9816967 -1.9816967 -1.9780971 -1.9780971 -1.9779951 -1.9779951 -1.9771669 -1.9771669 -1.9763792 -1.9763792 -1.9745153 -1.9745153 -1.9731600 -1.9731600 -0.2912421 -0.2912421 -0.1918206 -0.1918206 0.3072143 0.3072143 0.3723759 0.3723759 0.4841532 0.4841532 0.4918213 0.4918213 0.5331718 0.5331718 0.5758501 0.5758501 0.6110152 0.6110152 0.7158886 0.7158886 0.8091687 0.8091687 0.8109406 0.8109406 0.9584714 0.9584714 1.1930117 1.1930117 1.3679337 1.3679337 1.4598721 1.4598721 1.4619558 1.4619558 1.5925823 1.5925823 1.6520275 1.6520275 1.7332770 1.7332770 1.7980827 1.7980827 1.8287550 1.8287550 1.9761490 1.9761490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17126 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251701 -5.7251701 -3.2457655 -3.2457655 -3.2395939 -3.2395939 -3.2141288 -3.2141288 -1.9868046 -1.9868046 -1.9840914 -1.9840914 -1.9825370 -1.9825370 -1.9816983 -1.9816983 -1.9780991 -1.9780991 -1.9779966 -1.9779966 -1.9771664 -1.9771664 -1.9763776 -1.9763776 -1.9745152 -1.9745152 -1.9731597 -1.9731597 -0.2910495 -0.2910495 -0.1915941 -0.1915941 0.3073675 0.3073675 0.3723012 0.3723012 0.4840407 0.4840407 0.4918169 0.4918169 0.5331751 0.5331751 0.5756869 0.5756869 0.6110192 0.6110192 0.7157489 0.7157489 0.8086261 0.8086261 0.8105737 0.8105737 0.9585135 0.9585135 1.1929110 1.1929110 1.3679010 1.3679010 1.4594815 1.4594815 1.4612326 1.4612326 1.5925606 1.5925606 1.6525251 1.6525251 1.7327752 1.7327752 1.7992368 1.7992368 1.8285898 1.8285898 1.9759495 1.9759495 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17181 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251696 -5.7251696 -3.2457719 -3.2457719 -3.2395932 -3.2395932 -3.2141282 -3.2141282 -1.9868005 -1.9868005 -1.9840931 -1.9840931 -1.9825314 -1.9825314 -1.9817000 -1.9817000 -1.9781011 -1.9781011 -1.9779981 -1.9779981 -1.9771660 -1.9771660 -1.9763760 -1.9763760 -1.9745151 -1.9745151 -1.9731594 -1.9731594 -0.2908565 -0.2908565 -0.1913669 -0.1913669 0.3075210 0.3075210 0.3722254 0.3722254 0.4839289 0.4839289 0.4918114 0.4918114 0.5331787 0.5331787 0.5755219 0.5755219 0.6110226 0.6110226 0.7156074 0.7156074 0.8080867 0.8080867 0.8102111 0.8102111 0.9585557 0.9585557 1.1928089 1.1928089 1.3678637 1.3678637 1.4590898 1.4590898 1.4605107 1.4605107 1.5925147 1.5925147 1.6530519 1.6530519 1.7322654 1.7322654 1.8003990 1.8003990 1.8284290 1.8284290 1.9757509 1.9757509 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17236 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251691 -5.7251691 -3.2457784 -3.2457784 -3.2395925 -3.2395925 -3.2141276 -3.2141276 -1.9867964 -1.9867964 -1.9840948 -1.9840948 -1.9825258 -1.9825258 -1.9817017 -1.9817017 -1.9781031 -1.9781031 -1.9779996 -1.9779996 -1.9771655 -1.9771655 -1.9763744 -1.9763744 -1.9745150 -1.9745150 -1.9731591 -1.9731591 -0.2906628 -0.2906628 -0.1911390 -0.1911390 0.3076747 0.3076747 0.3721485 0.3721485 0.4838176 0.4838176 0.4918046 0.4918046 0.5331826 0.5331826 0.5753550 0.5753550 0.6110255 0.6110255 0.7154642 0.7154642 0.8075505 0.8075505 0.8098527 0.8098527 0.9585980 0.9585980 1.1927055 1.1927055 1.3678217 1.3678217 1.4586975 1.4586975 1.4597900 1.4597900 1.5924450 1.5924450 1.6536073 1.6536073 1.7317481 1.7317481 1.8015686 1.8015686 1.8282725 1.8282725 1.9755530 1.9755530 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17291 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251686 -5.7251686 -3.2457849 -3.2457849 -3.2395918 -3.2395918 -3.2141270 -3.2141270 -1.9867922 -1.9867922 -1.9840965 -1.9840965 -1.9825201 -1.9825201 -1.9817034 -1.9817034 -1.9781052 -1.9781052 -1.9780011 -1.9780011 -1.9771651 -1.9771651 -1.9763728 -1.9763728 -1.9745149 -1.9745149 -1.9731588 -1.9731588 -0.2904686 -0.2904686 -0.1909105 -0.1909105 0.3078286 0.3078286 0.3720705 0.3720705 0.4837069 0.4837069 0.4917966 0.4917966 0.5331867 0.5331867 0.5751862 0.5751862 0.6110278 0.6110278 0.7153194 0.7153194 0.8070175 0.8070175 0.8094985 0.8094985 0.9586405 0.9586405 1.1926007 1.1926007 1.3677749 1.3677749 1.4583048 1.4583048 1.4590706 1.4590706 1.5923519 1.5923519 1.6541908 1.6541908 1.7312237 1.7312237 1.8027453 1.8027453 1.8281203 1.8281203 1.9753559 1.9753559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17346 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251681 -5.7251681 -3.2457914 -3.2457914 -3.2395911 -3.2395911 -3.2141264 -3.2141264 -1.9867881 -1.9867881 -1.9840982 -1.9840982 -1.9825145 -1.9825145 -1.9817050 -1.9817050 -1.9781072 -1.9781072 -1.9780026 -1.9780026 -1.9771647 -1.9771647 -1.9763711 -1.9763711 -1.9745148 -1.9745148 -1.9731585 -1.9731585 -0.2902738 -0.2902738 -0.1906812 -0.1906812 0.3079828 0.3079828 0.3719915 0.3719915 0.4835968 0.4835968 0.4917874 0.4917874 0.5331911 0.5331911 0.5750156 0.5750156 0.6110296 0.6110296 0.7151728 0.7151728 0.8064879 0.8064879 0.8091486 0.8091486 0.9586830 0.9586830 1.1924947 1.1924947 1.3677232 1.3677232 1.4579118 1.4579118 1.4583525 1.4583525 1.5922357 1.5922357 1.6548019 1.6548019 1.7306926 1.7306926 1.8039286 1.8039286 1.8279724 1.8279724 1.9751596 1.9751596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17401 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251676 -5.7251676 -3.2457979 -3.2457979 -3.2395903 -3.2395903 -3.2141258 -3.2141258 -1.9867839 -1.9867839 -1.9840999 -1.9840999 -1.9825088 -1.9825088 -1.9817067 -1.9817067 -1.9781092 -1.9781092 -1.9780041 -1.9780041 -1.9771642 -1.9771642 -1.9763695 -1.9763695 -1.9745147 -1.9745147 -1.9731582 -1.9731582 -0.2900785 -0.2900785 -0.1904513 -0.1904513 0.3081372 0.3081372 0.3719113 0.3719113 0.4834873 0.4834873 0.4917769 0.4917769 0.5331958 0.5331958 0.5748432 0.5748432 0.6110308 0.6110308 0.7150244 0.7150244 0.8059615 0.8059615 0.8088028 0.8088028 0.9587255 0.9587255 1.1923873 1.1923873 1.3676666 1.3676666 1.4575190 1.4575190 1.4576358 1.4576358 1.5920970 1.5920970 1.6554398 1.6554398 1.7301552 1.7301552 1.8051181 1.8051181 1.8278288 1.8278288 1.9749640 1.9749640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17456 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251671 -5.7251671 -3.2458045 -3.2458045 -3.2395896 -3.2395896 -3.2141253 -3.2141253 -1.9867798 -1.9867798 -1.9841016 -1.9841016 -1.9825031 -1.9825031 -1.9817084 -1.9817084 -1.9781112 -1.9781112 -1.9780057 -1.9780057 -1.9771638 -1.9771638 -1.9763679 -1.9763679 -1.9745145 -1.9745145 -1.9731580 -1.9731580 -0.2898826 -0.2898826 -0.1902207 -0.1902207 0.3082919 0.3082919 0.3718300 0.3718300 0.4833784 0.4833784 0.4917652 0.4917652 0.5332007 0.5332007 0.5746689 0.5746689 0.6110314 0.6110314 0.7148743 0.7148743 0.8054385 0.8054385 0.8084613 0.8084613 0.9587682 0.9587682 1.1922785 1.1922785 1.3676048 1.3676048 1.4569204 1.4569204 1.4571265 1.4571265 1.5919363 1.5919363 1.6561040 1.6561040 1.7296119 1.7296119 1.8063135 1.8063135 1.8276895 1.8276895 1.9747691 1.9747691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17511 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251666 -5.7251666 -3.2458119 -3.2458119 -3.2395893 -3.2395893 -3.2141254 -3.2141254 -1.9867831 -1.9867831 -1.9841044 -1.9841044 -1.9824978 -1.9824978 -1.9817350 -1.9817350 -1.9781535 -1.9781535 -1.9780079 -1.9780079 -1.9771652 -1.9771652 -1.9763746 -1.9763746 -1.9745393 -1.9745393 -1.9731583 -1.9731583 -0.2896864 -0.2896864 -0.1899895 -0.1899895 0.3084458 0.3084458 0.3717460 0.3717460 0.4832696 0.4832696 0.4917519 0.4917519 0.5332022 0.5332022 0.5744907 0.5744907 0.6110220 0.6110220 0.7147203 0.7147203 0.8049185 0.8049185 0.8081228 0.8081228 0.9588083 0.9588083 1.1921674 1.1921674 1.3675379 1.3675379 1.4562060 1.4562060 1.4567318 1.4567318 1.5917522 1.5917522 1.6567935 1.6567935 1.7290625 1.7290625 1.8075131 1.8075131 1.8275481 1.8275481 1.9745733 1.9745733 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17566 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251661 -5.7251661 -3.2458184 -3.2458184 -3.2395886 -3.2395886 -3.2141249 -3.2141249 -1.9867789 -1.9867789 -1.9841061 -1.9841061 -1.9824921 -1.9824921 -1.9817367 -1.9817367 -1.9781556 -1.9781556 -1.9780094 -1.9780094 -1.9771647 -1.9771647 -1.9763730 -1.9763730 -1.9745393 -1.9745393 -1.9731580 -1.9731580 -0.2894894 -0.2894894 -0.1897575 -0.1897575 0.3086009 0.3086009 0.3716624 0.3716624 0.4831619 0.4831619 0.4917377 0.4917377 0.5332077 0.5332077 0.5743127 0.5743127 0.6110215 0.6110215 0.7145666 0.7145666 0.8044023 0.8044023 0.8077898 0.8077898 0.9588512 0.9588512 1.1920560 1.1920560 1.3674657 1.3674657 1.4554933 1.4554933 1.4563407 1.4563407 1.5915492 1.5915492 1.6575079 1.6575079 1.7285082 1.7285082 1.8087192 1.8087192 1.8274172 1.8274172 1.9743797 1.9743797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17621 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251656 -5.7251656 -3.2458250 -3.2458250 -3.2395879 -3.2395879 -3.2141243 -3.2141243 -1.9867747 -1.9867747 -1.9841078 -1.9841078 -1.9824864 -1.9824864 -1.9817384 -1.9817384 -1.9781576 -1.9781576 -1.9780109 -1.9780109 -1.9771643 -1.9771643 -1.9763714 -1.9763714 -1.9745392 -1.9745392 -1.9731577 -1.9731577 -0.2892919 -0.2892919 -0.1895249 -0.1895249 0.3087562 0.3087562 0.3715778 0.3715778 0.4830548 0.4830548 0.4917221 0.4917221 0.5332136 0.5332136 0.5741330 0.5741330 0.6110203 0.6110203 0.7144112 0.7144112 0.8038895 0.8038895 0.8074611 0.8074611 0.9588941 0.9588941 1.1919431 1.1919431 1.3673881 1.3673881 1.4547820 1.4547820 1.4559507 1.4559507 1.5913261 1.5913261 1.6582463 1.6582463 1.7279490 1.7279490 1.8099300 1.8099300 1.8272905 1.8272905 1.9741868 1.9741868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17676 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251651 -5.7251651 -3.2458315 -3.2458315 -3.2395872 -3.2395872 -3.2141237 -3.2141237 -1.9867706 -1.9867706 -1.9841095 -1.9841095 -1.9824807 -1.9824807 -1.9817401 -1.9817401 -1.9781597 -1.9781597 -1.9780124 -1.9780124 -1.9771638 -1.9771638 -1.9763697 -1.9763697 -1.9745392 -1.9745392 -1.9731574 -1.9731574 -0.2890938 -0.2890938 -0.1892915 -0.1892915 0.3089117 0.3089117 0.3714920 0.3714920 0.4829482 0.4829482 0.4917052 0.4917052 0.5332197 0.5332197 0.5739515 0.5739515 0.6110186 0.6110186 0.7142540 0.7142540 0.8033801 0.8033801 0.8071366 0.8071366 0.9589370 0.9589370 1.1918289 1.1918289 1.3673051 1.3673051 1.4540722 1.4540722 1.4555620 1.4555620 1.5910833 1.5910833 1.6590081 1.6590081 1.7273850 1.7273850 1.8111455 1.8111455 1.8271679 1.8271679 1.9739945 1.9739945 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17731 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251645 -5.7251645 -3.2458381 -3.2458381 -3.2395865 -3.2395865 -3.2141231 -3.2141231 -1.9867664 -1.9867664 -1.9841112 -1.9841112 -1.9824750 -1.9824750 -1.9817417 -1.9817417 -1.9781618 -1.9781618 -1.9780140 -1.9780140 -1.9771634 -1.9771634 -1.9763681 -1.9763681 -1.9745391 -1.9745391 -1.9731571 -1.9731571 -0.2888952 -0.2888952 -0.1890575 -0.1890575 0.3090674 0.3090674 0.3714051 0.3714051 0.4828422 0.4828422 0.4916869 0.4916869 0.5332262 0.5332262 0.5737683 0.5737683 0.6110163 0.6110163 0.7140950 0.7140950 0.8028742 0.8028742 0.8068164 0.8068164 0.9589801 0.9589801 1.1917134 1.1917134 1.3672166 1.3672166 1.4533638 1.4533638 1.4551748 1.4551748 1.5908217 1.5908217 1.6597923 1.6597923 1.7268165 1.7268165 1.8123653 1.8123653 1.8270495 1.8270495 1.9738027 1.9738027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17786 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251640 -5.7251640 -3.2458447 -3.2458447 -3.2395858 -3.2395858 -3.2141225 -3.2141225 -1.9867622 -1.9867622 -1.9841129 -1.9841129 -1.9824693 -1.9824693 -1.9817434 -1.9817434 -1.9781638 -1.9781638 -1.9780155 -1.9780155 -1.9771629 -1.9771629 -1.9763665 -1.9763665 -1.9745391 -1.9745391 -1.9731568 -1.9731568 -0.2886960 -0.2886960 -0.1888228 -0.1888228 0.3092233 0.3092233 0.3713170 0.3713170 0.4827368 0.4827368 0.4916673 0.4916673 0.5332330 0.5332330 0.5735832 0.5735832 0.6110134 0.6110134 0.7139342 0.7139342 0.8023718 0.8023718 0.8065005 0.8065005 0.9590232 0.9590232 1.1915964 1.1915964 1.3671224 1.3671224 1.4526568 1.4526568 1.4547894 1.4547894 1.5905417 1.5905417 1.6605982 1.6605982 1.7262437 1.7262437 1.8135892 1.8135892 1.8269353 1.8269353 1.9736116 1.9736116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17841 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251635 -5.7251635 -3.2458513 -3.2458513 -3.2395850 -3.2395850 -3.2141219 -3.2141219 -1.9867580 -1.9867580 -1.9841147 -1.9841147 -1.9824635 -1.9824635 -1.9817451 -1.9817451 -1.9781659 -1.9781659 -1.9780170 -1.9780170 -1.9771625 -1.9771625 -1.9763648 -1.9763648 -1.9745390 -1.9745390 -1.9731565 -1.9731565 -0.2884962 -0.2884962 -0.1885875 -0.1885875 0.3093794 0.3093794 0.3712277 0.3712277 0.4826320 0.4826320 0.4916463 0.4916463 0.5332402 0.5332402 0.5733965 0.5733965 0.6110100 0.6110100 0.7137716 0.7137716 0.8018730 0.8018730 0.8061888 0.8061888 0.9590664 0.9590664 1.1914781 1.1914781 1.3670225 1.3670225 1.4519513 1.4519513 1.4544060 1.4544060 1.5902440 1.5902440 1.6614251 1.6614251 1.7256668 1.7256668 1.8148169 1.8148169 1.8268251 1.8268251 1.9734209 1.9734209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17896 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251630 -5.7251630 -3.2458579 -3.2458579 -3.2395843 -3.2395843 -3.2141213 -3.2141213 -1.9867538 -1.9867538 -1.9841164 -1.9841164 -1.9824578 -1.9824578 -1.9817468 -1.9817468 -1.9781680 -1.9781680 -1.9780186 -1.9780186 -1.9771620 -1.9771620 -1.9763632 -1.9763632 -1.9745390 -1.9745390 -1.9731562 -1.9731562 -0.2882959 -0.2882959 -0.1883514 -0.1883514 0.3095357 0.3095357 0.3711373 0.3711373 0.4825277 0.4825277 0.4916240 0.4916240 0.5332477 0.5332477 0.5732079 0.5732079 0.6110059 0.6110059 0.7136071 0.7136071 0.8013777 0.8013777 0.8058814 0.8058814 0.9591096 0.9591096 1.1913584 1.1913584 1.3669167 1.3669167 1.4512473 1.4512473 1.4540248 1.4540248 1.5899293 1.5899293 1.6622722 1.6622722 1.7250860 1.7250860 1.8160482 1.8160482 1.8267190 1.8267190 1.9732308 1.9732308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17952 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251625 -5.7251625 -3.2458646 -3.2458646 -3.2395836 -3.2395836 -3.2141207 -3.2141207 -1.9867496 -1.9867496 -1.9841181 -1.9841181 -1.9824521 -1.9824521 -1.9817484 -1.9817484 -1.9781700 -1.9781700 -1.9780201 -1.9780201 -1.9771616 -1.9771616 -1.9763615 -1.9763615 -1.9745389 -1.9745389 -1.9731559 -1.9731559 -0.2880950 -0.2880950 -0.1881147 -0.1881147 0.3096922 0.3096922 0.3710457 0.3710457 0.4824240 0.4824240 0.4916002 0.4916002 0.5332555 0.5332555 0.5730177 0.5730177 0.6110012 0.6110012 0.7134409 0.7134409 0.8008859 0.8008859 0.8055783 0.8055783 0.9591529 0.9591529 1.1912373 1.1912373 1.3668051 1.3668051 1.4505448 1.4505448 1.4536459 1.4536459 1.5895983 1.5895983 1.6631389 1.6631389 1.7245015 1.7245015 1.8172829 1.8172829 1.8266170 1.8266170 1.9730412 1.9730412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18007 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251620 -5.7251620 -3.2458712 -3.2458712 -3.2395829 -3.2395829 -3.2141201 -3.2141201 -1.9867454 -1.9867454 -1.9841199 -1.9841199 -1.9824463 -1.9824463 -1.9817501 -1.9817501 -1.9781721 -1.9781721 -1.9780216 -1.9780216 -1.9771611 -1.9771611 -1.9763598 -1.9763598 -1.9745389 -1.9745389 -1.9731556 -1.9731556 -0.2878936 -0.2878936 -0.1878773 -0.1878773 0.3098489 0.3098489 0.3709530 0.3709530 0.4823209 0.4823209 0.4915750 0.4915750 0.5332637 0.5332637 0.5728257 0.5728257 0.6109960 0.6109960 0.7132728 0.7132728 0.8003978 0.8003978 0.8052795 0.8052795 0.9591963 0.9591963 1.1911148 1.1911148 1.3666874 1.3666874 1.4498438 1.4498438 1.4532697 1.4532697 1.5892515 1.5892515 1.6640242 1.6640242 1.7239135 1.7239135 1.8185209 1.8185209 1.8265190 1.8265190 1.9728520 1.9728520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18062 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251614 -5.7251614 -3.2458778 -3.2458778 -3.2395822 -3.2395822 -3.2141195 -3.2141195 -1.9867412 -1.9867412 -1.9841216 -1.9841216 -1.9824406 -1.9824406 -1.9817518 -1.9817518 -1.9781742 -1.9781742 -1.9780232 -1.9780232 -1.9771606 -1.9771606 -1.9763582 -1.9763582 -1.9745388 -1.9745388 -1.9731553 -1.9731553 -0.2876917 -0.2876917 -0.1876392 -0.1876392 0.3100057 0.3100057 0.3708590 0.3708590 0.4822183 0.4822183 0.4915484 0.4915484 0.5332722 0.5332722 0.5726321 0.5726321 0.6109901 0.6109901 0.7131028 0.7131028 0.7999133 0.7999133 0.8049850 0.8049850 0.9592397 0.9592397 1.1909909 1.1909909 1.3665637 1.3665637 1.4491443 1.4491443 1.4528962 1.4528962 1.5888895 1.5888895 1.6649276 1.6649276 1.7233222 1.7233222 1.8197618 1.8197618 1.8264251 1.8264251 1.9726633 1.9726633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18117 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251609 -5.7251609 -3.2458845 -3.2458845 -3.2395814 -3.2395814 -3.2141189 -3.2141189 -1.9867370 -1.9867370 -1.9841233 -1.9841233 -1.9824348 -1.9824348 -1.9817534 -1.9817534 -1.9781763 -1.9781763 -1.9780247 -1.9780247 -1.9771602 -1.9771602 -1.9763565 -1.9763565 -1.9745387 -1.9745387 -1.9731550 -1.9731550 -0.2874892 -0.2874892 -0.1874005 -0.1874005 0.3101628 0.3101628 0.3707638 0.3707638 0.4821163 0.4821163 0.4915204 0.4915204 0.5332812 0.5332812 0.5724368 0.5724368 0.6109837 0.6109837 0.7129311 0.7129311 0.7994324 0.7994324 0.8046947 0.8046947 0.9592831 0.9592831 1.1908656 1.1908656 1.3664338 1.3664338 1.4484464 1.4484464 1.4525258 1.4525258 1.5885130 1.5885130 1.6658484 1.6658484 1.7227276 1.7227276 1.8210055 1.8210055 1.8263351 1.8263351 1.9724750 1.9724750 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18172 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251604 -5.7251604 -3.2458912 -3.2458912 -3.2395807 -3.2395807 -3.2141183 -3.2141183 -1.9867328 -1.9867328 -1.9841251 -1.9841251 -1.9824291 -1.9824291 -1.9817551 -1.9817551 -1.9781784 -1.9781784 -1.9780263 -1.9780263 -1.9771597 -1.9771597 -1.9763548 -1.9763548 -1.9745387 -1.9745387 -1.9731547 -1.9731547 -0.2872861 -0.2872861 -0.1871611 -0.1871611 0.3103200 0.3103200 0.3706675 0.3706675 0.4820149 0.4820149 0.4914908 0.4914908 0.5332905 0.5332905 0.5722398 0.5722398 0.6109767 0.6109767 0.7127575 0.7127575 0.7989552 0.7989552 0.8044087 0.8044087 0.9593266 0.9593266 1.1907389 1.1907389 1.3662976 1.3662976 1.4477500 1.4477500 1.4521586 1.4521586 1.5881225 1.5881225 1.6667858 1.6667858 1.7221300 1.7221300 1.8222519 1.8222519 1.8262492 1.8262492 1.9722872 1.9722872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18227 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251599 -5.7251599 -3.2458978 -3.2458978 -3.2395800 -3.2395800 -3.2141177 -3.2141177 -1.9867285 -1.9867285 -1.9841268 -1.9841268 -1.9824233 -1.9824233 -1.9817567 -1.9817567 -1.9781804 -1.9781804 -1.9780278 -1.9780278 -1.9771593 -1.9771593 -1.9763532 -1.9763532 -1.9745386 -1.9745386 -1.9731544 -1.9731544 -0.2870825 -0.2870825 -0.1869210 -0.1869210 0.3104774 0.3104774 0.3705699 0.3705699 0.4819140 0.4819140 0.4914598 0.4914598 0.5333001 0.5333001 0.5720411 0.5720411 0.6109691 0.6109691 0.7125820 0.7125820 0.7984817 0.7984817 0.8041271 0.8041271 0.9593702 0.9593702 1.1906108 1.1906108 1.3661551 1.3661551 1.4470552 1.4470552 1.4517947 1.4517947 1.5877186 1.5877186 1.6677393 1.6677393 1.7215295 1.7215295 1.8235007 1.8235007 1.8261672 1.8261672 1.9720997 1.9720997 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18282 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251594 -5.7251594 -3.2459045 -3.2459045 -3.2395793 -3.2395793 -3.2141171 -3.2141171 -1.9867243 -1.9867243 -1.9841285 -1.9841285 -1.9824176 -1.9824176 -1.9817584 -1.9817584 -1.9781825 -1.9781825 -1.9780293 -1.9780293 -1.9771588 -1.9771588 -1.9763515 -1.9763515 -1.9745386 -1.9745386 -1.9731541 -1.9731541 -0.2868784 -0.2868784 -0.1866802 -0.1866802 0.3106350 0.3106350 0.3704711 0.3704711 0.4818137 0.4818137 0.4914273 0.4914273 0.5333102 0.5333102 0.5718408 0.5718408 0.6109609 0.6109609 0.7124047 0.7124047 0.7980119 0.7980119 0.8038497 0.8038497 0.9594138 0.9594138 1.1904813 1.1904813 1.3660061 1.3660061 1.4463620 1.4463620 1.4514344 1.4514344 1.5873018 1.5873018 1.6687081 1.6687081 1.7209261 1.7209261 1.8247519 1.8247519 1.8260891 1.8260891 1.9719126 1.9719126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18337 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251588 -5.7251588 -3.2459112 -3.2459112 -3.2395786 -3.2395786 -3.2141165 -3.2141165 -1.9867201 -1.9867201 -1.9841303 -1.9841303 -1.9824118 -1.9824118 -1.9817601 -1.9817601 -1.9781846 -1.9781846 -1.9780309 -1.9780309 -1.9771583 -1.9771583 -1.9763498 -1.9763498 -1.9745385 -1.9745385 -1.9731538 -1.9731538 -0.2866737 -0.2866737 -0.1864388 -0.1864388 0.3107927 0.3107927 0.3703711 0.3703711 0.4817139 0.4817139 0.4913933 0.4913933 0.5333207 0.5333207 0.5716388 0.5716388 0.6109521 0.6109521 0.7122255 0.7122255 0.7975458 0.7975458 0.8035766 0.8035766 0.9594574 0.9594574 1.1903504 1.1903504 1.3658506 1.3658506 1.4456703 1.4456703 1.4510778 1.4510778 1.5868728 1.5868728 1.6696917 1.6696917 1.7203201 1.7203201 1.8260052 1.8260052 1.8260150 1.8260150 1.9717259 1.9717259 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18392 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251583 -5.7251583 -3.2459179 -3.2459179 -3.2395778 -3.2395778 -3.2141159 -3.2141159 -1.9867158 -1.9867158 -1.9841320 -1.9841320 -1.9824060 -1.9824060 -1.9817617 -1.9817617 -1.9781867 -1.9781867 -1.9780324 -1.9780324 -1.9771579 -1.9771579 -1.9763481 -1.9763481 -1.9745385 -1.9745385 -1.9731535 -1.9731535 -0.2864685 -0.2864685 -0.1861966 -0.1861966 0.3109506 0.3109506 0.3702699 0.3702699 0.4816146 0.4816146 0.4913577 0.4913577 0.5333315 0.5333315 0.5714353 0.5714353 0.6109427 0.6109427 0.7120445 0.7120445 0.7970835 0.7970835 0.8033078 0.8033078 0.9595011 0.9595011 1.1902180 1.1902180 1.3656886 1.3656886 1.4449803 1.4449803 1.4507251 1.4507251 1.5864319 1.5864319 1.6706895 1.6706895 1.7197115 1.7197115 1.8259448 1.8259448 1.8272605 1.8272605 1.9715395 1.9715395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18447 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251578 -5.7251578 -3.2459247 -3.2459247 -3.2395771 -3.2395771 -3.2141153 -3.2141153 -1.9867116 -1.9867116 -1.9841338 -1.9841338 -1.9824002 -1.9824002 -1.9817633 -1.9817633 -1.9781888 -1.9781888 -1.9780340 -1.9780340 -1.9771574 -1.9771574 -1.9763464 -1.9763464 -1.9745384 -1.9745384 -1.9731532 -1.9731532 -0.2862627 -0.2862627 -0.1859539 -0.1859539 0.3111087 0.3111087 0.3701674 0.3701674 0.4815159 0.4815159 0.4913206 0.4913206 0.5333428 0.5333428 0.5712301 0.5712301 0.6109327 0.6109327 0.7118616 0.7118616 0.7966249 0.7966249 0.8030432 0.8030432 0.9595448 0.9595448 1.1900842 1.1900842 1.3655199 1.3655199 1.4442919 1.4442919 1.4503764 1.4503764 1.5859797 1.5859797 1.6717009 1.6717009 1.7191005 1.7191005 1.8258784 1.8258784 1.8285176 1.8285176 1.9713534 1.9713534 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18502 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251573 -5.7251573 -3.2459314 -3.2459314 -3.2395764 -3.2395764 -3.2141147 -3.2141147 -1.9867073 -1.9867073 -1.9841355 -1.9841355 -1.9823945 -1.9823945 -1.9817650 -1.9817650 -1.9781909 -1.9781909 -1.9780355 -1.9780355 -1.9771569 -1.9771569 -1.9763447 -1.9763447 -1.9745383 -1.9745383 -1.9731529 -1.9731529 -0.2860564 -0.2860564 -0.1857104 -0.1857104 0.3112669 0.3112669 0.3700636 0.3700636 0.4814178 0.4814178 0.4912820 0.4912820 0.5333545 0.5333545 0.5710234 0.5710234 0.6109222 0.6109222 0.7116769 0.7116769 0.7961701 0.7961701 0.8027830 0.8027830 0.9595885 0.9595885 1.1899490 1.1899490 1.3653445 1.3653445 1.4436052 1.4436052 1.4500320 1.4500320 1.5855166 1.5855166 1.6727254 1.6727254 1.7184871 1.7184871 1.8258159 1.8258159 1.8297765 1.8297765 1.9711677 1.9711677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18557 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251567 -5.7251567 -3.2459381 -3.2459381 -3.2395756 -3.2395756 -3.2141141 -3.2141141 -1.9867030 -1.9867030 -1.9841373 -1.9841373 -1.9823887 -1.9823887 -1.9817666 -1.9817666 -1.9781930 -1.9781930 -1.9780371 -1.9780371 -1.9771565 -1.9771565 -1.9763430 -1.9763430 -1.9745383 -1.9745383 -1.9731526 -1.9731526 -0.2858495 -0.2858495 -0.1854663 -0.1854663 0.3114252 0.3114252 0.3699587 0.3699587 0.4813201 0.4813201 0.4912417 0.4912417 0.5333666 0.5333666 0.5708150 0.5708150 0.6109110 0.6109110 0.7114903 0.7114903 0.7957192 0.7957192 0.8025270 0.8025270 0.9596322 0.9596322 1.1898124 1.1898124 1.3651622 1.3651622 1.4429201 1.4429201 1.4496919 1.4496919 1.5850431 1.5850431 1.6737624 1.6737624 1.7178715 1.7178715 1.8257573 1.8257573 1.8310369 1.8310369 1.9709822 1.9709822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 3.0 (INIT = 0.1 + K-POINTS = 2.9) Maximum WALL clock time: 104.495322942734 Maximum CPU time: 96.5400000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18612 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251562 -5.7251562 -3.2459449 -3.2459449 -3.2395749 -3.2395749 -3.2141135 -3.2141135 -1.9866988 -1.9866988 -1.9841390 -1.9841390 -1.9823829 -1.9823829 -1.9817683 -1.9817683 -1.9781951 -1.9781951 -1.9780386 -1.9780386 -1.9771560 -1.9771560 -1.9763413 -1.9763413 -1.9745382 -1.9745382 -1.9731522 -1.9731522 -0.2856421 -0.2856421 -0.1852215 -0.1852215 0.3115837 0.3115837 0.3698524 0.3698524 0.4812230 0.4812230 0.4911999 0.4911999 0.5333792 0.5333792 0.5706052 0.5706052 0.6108993 0.6108993 0.7113018 0.7113018 0.7952720 0.7952720 0.8022754 0.8022754 0.9596760 0.9596760 1.1896743 1.1896743 1.3649731 1.3649731 1.4422366 1.4422366 1.4493563 1.4493563 1.5845597 1.5845597 1.6748114 1.6748114 1.7172537 1.7172537 1.8257024 1.8257024 1.8322988 1.8322988 1.9707970 1.9707970 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18667 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251557 -5.7251557 -3.2459516 -3.2459516 -3.2395742 -3.2395742 -3.2141129 -3.2141129 -1.9866945 -1.9866945 -1.9841408 -1.9841408 -1.9823771 -1.9823771 -1.9817699 -1.9817699 -1.9781972 -1.9781972 -1.9780402 -1.9780402 -1.9771555 -1.9771555 -1.9763396 -1.9763396 -1.9745381 -1.9745381 -1.9731519 -1.9731519 -0.2854342 -0.2854342 -0.1849760 -0.1849760 0.3117424 0.3117424 0.3697449 0.3697449 0.4811264 0.4811264 0.4911565 0.4911565 0.5333922 0.5333922 0.5703937 0.5703937 0.6108870 0.6108870 0.7111115 0.7111115 0.7948286 0.7948286 0.8020280 0.8020280 0.9597198 0.9597198 1.1895348 1.1895348 1.3647771 1.3647771 1.4415549 1.4415549 1.4490254 1.4490254 1.5840667 1.5840667 1.6758720 1.6758720 1.7166339 1.7166339 1.8256514 1.8256514 1.8335619 1.8335619 1.9706122 1.9706122 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18722 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251552 -5.7251552 -3.2459584 -3.2459584 -3.2395734 -3.2395734 -3.2141123 -3.2141123 -1.9866902 -1.9866902 -1.9841425 -1.9841425 -1.9823713 -1.9823713 -1.9817715 -1.9817715 -1.9781993 -1.9781993 -1.9780417 -1.9780417 -1.9771551 -1.9771551 -1.9763379 -1.9763379 -1.9745381 -1.9745381 -1.9731516 -1.9731516 -0.2852257 -0.2852257 -0.1847299 -0.1847299 0.3119012 0.3119012 0.3696361 0.3696361 0.4810304 0.4810304 0.4911114 0.4911114 0.5334056 0.5334056 0.5701808 0.5701808 0.6108741 0.6108741 0.7109194 0.7109194 0.7943891 0.7943891 0.8017848 0.8017848 0.9597636 0.9597636 1.1893938 1.1893938 1.3645741 1.3645741 1.4408748 1.4408748 1.4486993 1.4486993 1.5835645 1.5835645 1.6769436 1.6769436 1.7160120 1.7160120 1.8256041 1.8256041 1.8348262 1.8348262 1.9704276 1.9704276 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18778 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251546 -5.7251546 -3.2459652 -3.2459652 -3.2395727 -3.2395727 -3.2141117 -3.2141117 -1.9866859 -1.9866859 -1.9841443 -1.9841443 -1.9823655 -1.9823655 -1.9817731 -1.9817731 -1.9782014 -1.9782014 -1.9780433 -1.9780433 -1.9771546 -1.9771546 -1.9763362 -1.9763362 -1.9745380 -1.9745380 -1.9731513 -1.9731513 -0.2850167 -0.2850167 -0.1844831 -0.1844831 0.3120601 0.3120601 0.3695261 0.3695261 0.4809349 0.4809349 0.4910648 0.4910648 0.5334195 0.5334195 0.5699663 0.5699663 0.6108607 0.6108607 0.7107254 0.7107254 0.7939535 0.7939535 0.8015460 0.8015460 0.9598075 0.9598075 1.1892514 1.1892514 1.3643640 1.3643640 1.4401965 1.4401965 1.4483781 1.4483781 1.5830536 1.5830536 1.6780259 1.6780259 1.7153883 1.7153883 1.8255606 1.8255606 1.8360915 1.8360915 1.9702432 1.9702432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18833 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251541 -5.7251541 -3.2459720 -3.2459720 -3.2395720 -3.2395720 -3.2141111 -3.2141111 -1.9866816 -1.9866816 -1.9841461 -1.9841461 -1.9823597 -1.9823597 -1.9817748 -1.9817748 -1.9782035 -1.9782035 -1.9780449 -1.9780449 -1.9771541 -1.9771541 -1.9763344 -1.9763344 -1.9745380 -1.9745380 -1.9731510 -1.9731510 -0.2848072 -0.2848072 -0.1842356 -0.1842356 0.3122191 0.3122191 0.3694147 0.3694147 0.4808398 0.4808398 0.4910164 0.4910164 0.5334338 0.5334338 0.5697503 0.5697503 0.6108467 0.6108467 0.7105295 0.7105295 0.7935217 0.7935217 0.8013114 0.8013114 0.9598513 0.9598513 1.1891075 1.1891075 1.3641468 1.3641468 1.4395198 1.4395198 1.4480620 1.4480620 1.5825343 1.5825343 1.6791184 1.6791184 1.7147628 1.7147628 1.8255209 1.8255209 1.8373578 1.8373578 1.9700591 1.9700591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18888 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251536 -5.7251536 -3.2459788 -3.2459788 -3.2395712 -3.2395712 -3.2141105 -3.2141105 -1.9866773 -1.9866773 -1.9841478 -1.9841478 -1.9823539 -1.9823539 -1.9817764 -1.9817764 -1.9782056 -1.9782056 -1.9780464 -1.9780464 -1.9771537 -1.9771537 -1.9763327 -1.9763327 -1.9745379 -1.9745379 -1.9731507 -1.9731507 -0.2845971 -0.2845971 -0.1839875 -0.1839875 0.3123783 0.3123783 0.3693021 0.3693021 0.4807453 0.4807453 0.4909664 0.4909664 0.5334486 0.5334486 0.5695329 0.5695329 0.6108321 0.6108321 0.7103318 0.7103318 0.7930938 0.7930938 0.8010811 0.8010811 0.9598951 0.9598951 1.1889622 1.1889622 1.3639225 1.3639225 1.4388449 1.4388449 1.4477510 1.4477510 1.5820070 1.5820070 1.6802207 1.6802207 1.7141355 1.7141355 1.8254848 1.8254848 1.8386247 1.8386247 1.9698753 1.9698753 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18943 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251530 -5.7251530 -3.2459856 -3.2459856 -3.2395705 -3.2395705 -3.2141099 -3.2141099 -1.9866730 -1.9866730 -1.9841496 -1.9841496 -1.9823481 -1.9823481 -1.9817780 -1.9817780 -1.9782077 -1.9782077 -1.9780480 -1.9780480 -1.9771532 -1.9771532 -1.9763310 -1.9763310 -1.9745378 -1.9745378 -1.9731503 -1.9731503 -0.2843864 -0.2843864 -0.1837387 -0.1837387 0.3125375 0.3125375 0.3691881 0.3691881 0.4806513 0.4806513 0.4909147 0.4909147 0.5334638 0.5334638 0.5693140 0.5693140 0.6108170 0.6108170 0.7101323 0.7101323 0.7926698 0.7926698 0.8008550 0.8008550 0.9599390 0.9599390 1.1888154 1.1888154 1.3636909 1.3636909 1.4381718 1.4381718 1.4474452 1.4474452 1.5814719 1.5814719 1.6813325 1.6813325 1.7135065 1.7135065 1.8254525 1.8254525 1.8398923 1.8398923 1.9696918 1.9696918 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18998 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251525 -5.7251525 -3.2459924 -3.2459924 -3.2395698 -3.2395698 -3.2141092 -3.2141092 -1.9866687 -1.9866687 -1.9841513 -1.9841513 -1.9823423 -1.9823423 -1.9817796 -1.9817796 -1.9782098 -1.9782098 -1.9780495 -1.9780495 -1.9771527 -1.9771527 -1.9763292 -1.9763292 -1.9745378 -1.9745378 -1.9731500 -1.9731500 -0.2841753 -0.2841753 -0.1834892 -0.1834892 0.3126969 0.3126969 0.3690729 0.3690729 0.4805578 0.4805578 0.4908614 0.4908614 0.5334796 0.5334796 0.5690936 0.5690936 0.6108013 0.6108013 0.7099309 0.7099309 0.7922498 0.7922498 0.8006332 0.8006332 0.9599828 0.9599828 1.1886672 1.1886672 1.3634521 1.3634521 1.4375003 1.4375003 1.4471449 1.4471449 1.5809295 1.5809295 1.6824532 1.6824532 1.7128759 1.7128759 1.8254238 1.8254238 1.8411604 1.8411604 1.9695085 1.9695085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19053 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251520 -5.7251520 -3.2459992 -3.2459992 -3.2395690 -3.2395690 -3.2141086 -3.2141086 -1.9866644 -1.9866644 -1.9841531 -1.9841531 -1.9823365 -1.9823365 -1.9817812 -1.9817812 -1.9782120 -1.9782120 -1.9780511 -1.9780511 -1.9771522 -1.9771522 -1.9763275 -1.9763275 -1.9745377 -1.9745377 -1.9731497 -1.9731497 -0.2839636 -0.2839636 -0.1832391 -0.1832391 0.3128564 0.3128564 0.3689563 0.3689563 0.4804648 0.4804648 0.4908063 0.4908063 0.5334958 0.5334958 0.5688718 0.5688718 0.6107850 0.6107850 0.7097277 0.7097277 0.7918336 0.7918336 0.8004156 0.8004156 0.9600267 0.9600267 1.1885175 1.1885175 1.3632061 1.3632061 1.4368307 1.4368307 1.4468500 1.4468500 1.5803799 1.5803799 1.6835827 1.6835827 1.7122438 1.7122438 1.8253988 1.8253988 1.8424288 1.8424288 1.9693254 1.9693254 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19108 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251514 -5.7251514 -3.2460061 -3.2460061 -3.2395683 -3.2395683 -3.2141080 -3.2141080 -1.9866601 -1.9866601 -1.9841549 -1.9841549 -1.9823307 -1.9823307 -1.9817827 -1.9817827 -1.9782141 -1.9782141 -1.9780527 -1.9780527 -1.9771518 -1.9771518 -1.9763258 -1.9763258 -1.9745376 -1.9745376 -1.9731494 -1.9731494 -0.2837514 -0.2837514 -0.1829883 -0.1829883 0.3130160 0.3130160 0.3688384 0.3688384 0.4803722 0.4803722 0.4907495 0.4907495 0.5335125 0.5335125 0.5686486 0.5686486 0.6107682 0.6107682 0.7095227 0.7095227 0.7914213 0.7914213 0.8002023 0.8002023 0.9600705 0.9600705 1.1883663 1.1883663 1.3629527 1.3629527 1.4361628 1.4361628 1.4465607 1.4465607 1.5798236 1.5798236 1.6847205 1.6847205 1.7116102 1.7116102 1.8253775 1.8253775 1.8436975 1.8436975 1.9691427 1.9691427 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19163 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251509 -5.7251509 -3.2460129 -3.2460129 -3.2395675 -3.2395675 -3.2141074 -3.2141074 -1.9866557 -1.9866557 -1.9841566 -1.9841566 -1.9823249 -1.9823249 -1.9817843 -1.9817843 -1.9782162 -1.9782162 -1.9780542 -1.9780542 -1.9771513 -1.9771513 -1.9763240 -1.9763240 -1.9745376 -1.9745376 -1.9731490 -1.9731490 -0.2835386 -0.2835386 -0.1827369 -0.1827369 0.3131757 0.3131757 0.3687192 0.3687192 0.4802802 0.4802802 0.4906909 0.4906909 0.5335297 0.5335297 0.5684240 0.5684240 0.6107509 0.6107509 0.7093159 0.7093159 0.7910130 0.7910130 0.7999932 0.7999932 0.9601144 0.9601144 1.1882137 1.1882137 1.3626919 1.3626919 1.4354967 1.4354967 1.4462771 1.4462771 1.5792607 1.5792607 1.6858663 1.6858663 1.7109752 1.7109752 1.8253597 1.8253597 1.8449663 1.8449663 1.9689602 1.9689602 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19218 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251504 -5.7251504 -3.2460198 -3.2460198 -3.2395668 -3.2395668 -3.2141068 -3.2141068 -1.9866514 -1.9866514 -1.9841584 -1.9841584 -1.9823191 -1.9823191 -1.9817859 -1.9817859 -1.9782183 -1.9782183 -1.9780558 -1.9780558 -1.9771508 -1.9771508 -1.9763223 -1.9763223 -1.9745375 -1.9745375 -1.9731487 -1.9731487 -0.2833253 -0.2833253 -0.1824847 -0.1824847 0.3133355 0.3133355 0.3685987 0.3685987 0.4801886 0.4801886 0.4906306 0.4906306 0.5335474 0.5335474 0.5681981 0.5681981 0.6107330 0.6107330 0.7091073 0.7091073 0.7906087 0.7906087 0.7997883 0.7997883 0.9601582 0.9601582 1.1880595 1.1880595 1.3624237 1.3624237 1.4348324 1.4348324 1.4459992 1.4459992 1.5786916 1.5786916 1.6870198 1.6870198 1.7103389 1.7103389 1.8253456 1.8253456 1.8462350 1.8462350 1.9687780 1.9687780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19273 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251498 -5.7251498 -3.2460266 -3.2460266 -3.2395660 -3.2395660 -3.2141062 -3.2141062 -1.9866471 -1.9866471 -1.9841602 -1.9841602 -1.9823133 -1.9823133 -1.9817874 -1.9817874 -1.9782204 -1.9782204 -1.9780574 -1.9780574 -1.9771503 -1.9771503 -1.9763205 -1.9763205 -1.9745374 -1.9745374 -1.9731484 -1.9731484 -0.2831115 -0.2831115 -0.1822320 -0.1822320 0.3134954 0.3134954 0.3684768 0.3684768 0.4800975 0.4800975 0.4905685 0.4905685 0.5335656 0.5335656 0.5679707 0.5679707 0.6107146 0.6107146 0.7088969 0.7088969 0.7902082 0.7902082 0.7995876 0.7995876 0.9602020 0.9602020 1.1879039 1.1879039 1.3621482 1.3621482 1.4341699 1.4341699 1.4457271 1.4457271 1.5781165 1.5781165 1.6881807 1.6881807 1.7097012 1.7097012 1.8253351 1.8253351 1.8475036 1.8475036 1.9685961 1.9685961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19328 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251493 -5.7251493 -3.2460335 -3.2460335 -3.2395653 -3.2395653 -3.2141055 -3.2141055 -1.9866427 -1.9866427 -1.9841620 -1.9841620 -1.9823075 -1.9823075 -1.9817890 -1.9817890 -1.9782226 -1.9782226 -1.9780589 -1.9780589 -1.9771499 -1.9771499 -1.9763187 -1.9763187 -1.9745373 -1.9745373 -1.9731481 -1.9731481 -0.2828971 -0.2828971 -0.1819785 -0.1819785 0.3136554 0.3136554 0.3683536 0.3683536 0.4800069 0.4800069 0.4905047 0.4905047 0.5335843 0.5335843 0.5677420 0.5677420 0.6106956 0.6106956 0.7086847 0.7086847 0.7898118 0.7898118 0.7993912 0.7993912 0.9602458 0.9602458 1.1877469 1.1877469 1.3618652 1.3618652 1.4335092 1.4335092 1.4454609 1.4454609 1.5775357 1.5775357 1.6893487 1.6893487 1.7090623 1.7090623 1.8253281 1.8253281 1.8487718 1.8487718 1.9684146 1.9684146 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19383 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251488 -5.7251488 -3.2460404 -3.2460404 -3.2395645 -3.2395645 -3.2141049 -3.2141049 -1.9866384 -1.9866384 -1.9841637 -1.9841637 -1.9823017 -1.9823017 -1.9817905 -1.9817905 -1.9782247 -1.9782247 -1.9780605 -1.9780605 -1.9771494 -1.9771494 -1.9763170 -1.9763170 -1.9745373 -1.9745373 -1.9731477 -1.9731477 -0.2826822 -0.2826822 -0.1817244 -0.1817244 0.3138154 0.3138154 0.3682290 0.3682290 0.4799168 0.4799168 0.4904390 0.4904390 0.5336035 0.5336035 0.5675120 0.5675120 0.6106762 0.6106762 0.7084707 0.7084707 0.7894193 0.7894193 0.7991989 0.7991989 0.9602896 0.9602896 1.1875883 1.1875883 1.3615748 1.3615748 1.4328503 1.4328503 1.4452007 1.4452007 1.5769494 1.5769494 1.6905235 1.6905235 1.7084223 1.7084223 1.8253246 1.8253246 1.8500397 1.8500397 1.9682334 1.9682334 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19438 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251482 -5.7251482 -3.2460473 -3.2460473 -3.2395638 -3.2395638 -3.2141043 -3.2141043 -1.9866340 -1.9866340 -1.9841655 -1.9841655 -1.9822959 -1.9822959 -1.9817921 -1.9817921 -1.9782268 -1.9782268 -1.9780621 -1.9780621 -1.9771489 -1.9771489 -1.9763152 -1.9763152 -1.9745372 -1.9745372 -1.9731474 -1.9731474 -0.2824668 -0.2824668 -0.1814697 -0.1814697 0.3139755 0.3139755 0.3681030 0.3681030 0.4798271 0.4798271 0.4903716 0.4903716 0.5336232 0.5336232 0.5672807 0.5672807 0.6106562 0.6106562 0.7082550 0.7082550 0.7890307 0.7890307 0.7990109 0.7990109 0.9603333 0.9603333 1.1874283 1.1874283 1.3612769 1.3612769 1.4321933 1.4321933 1.4449465 1.4449465 1.5763577 1.5763577 1.6917049 1.6917049 1.7077810 1.7077810 1.8253247 1.8253247 1.8513069 1.8513069 1.9680525 1.9680525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19493 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251477 -5.7251477 -3.2460542 -3.2460542 -3.2395631 -3.2395631 -3.2141037 -3.2141037 -1.9866297 -1.9866297 -1.9841673 -1.9841673 -1.9822901 -1.9822901 -1.9817936 -1.9817936 -1.9782290 -1.9782290 -1.9780637 -1.9780637 -1.9771484 -1.9771484 -1.9763134 -1.9763134 -1.9745371 -1.9745371 -1.9731471 -1.9731471 -0.2822509 -0.2822509 -0.1812142 -0.1812142 0.3141357 0.3141357 0.3679757 0.3679757 0.4797378 0.4797378 0.4903023 0.4903023 0.5336435 0.5336435 0.5670481 0.5670481 0.6106356 0.6106356 0.7080375 0.7080375 0.7886461 0.7886461 0.7988270 0.7988270 0.9603771 0.9603771 1.1872668 1.1872668 1.3609715 1.3609715 1.4315381 1.4315381 1.4446983 1.4446983 1.5757610 1.5757610 1.6928927 1.6928927 1.7071387 1.7071387 1.8253283 1.8253283 1.8525733 1.8525733 1.9678721 1.9678721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19548 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251471 -5.7251471 -3.2460611 -3.2460611 -3.2395623 -3.2395623 -3.2141031 -3.2141031 -1.9866253 -1.9866253 -1.9841691 -1.9841691 -1.9822843 -1.9822843 -1.9817951 -1.9817951 -1.9782311 -1.9782311 -1.9780652 -1.9780652 -1.9771479 -1.9771479 -1.9763117 -1.9763117 -1.9745371 -1.9745371 -1.9731467 -1.9731467 -0.2820344 -0.2820344 -0.1809582 -0.1809582 0.3142960 0.3142960 0.3678470 0.3678470 0.4796490 0.4796490 0.4902312 0.4902312 0.5336643 0.5336643 0.5668142 0.5668142 0.6106146 0.6106146 0.7078183 0.7078183 0.7882655 0.7882655 0.7986473 0.7986473 0.9604207 0.9604207 1.1871037 1.1871037 1.3606587 1.3606587 1.4308848 1.4308848 1.4444562 1.4444562 1.5751594 1.5751594 1.6940865 1.6940865 1.7064954 1.7064954 1.8253354 1.8253354 1.8538389 1.8538389 1.9676921 1.9676921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19604 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251466 -5.7251466 -3.2460680 -3.2460680 -3.2395616 -3.2395616 -3.2141024 -3.2141024 -1.9866210 -1.9866210 -1.9841709 -1.9841709 -1.9822785 -1.9822785 -1.9817966 -1.9817966 -1.9782332 -1.9782332 -1.9780668 -1.9780668 -1.9771474 -1.9771474 -1.9763099 -1.9763099 -1.9745370 -1.9745370 -1.9731464 -1.9731464 -0.2818174 -0.2818174 -0.1807014 -0.1807014 0.3144563 0.3144563 0.3677170 0.3677170 0.4795607 0.4795607 0.4901583 0.4901583 0.5336856 0.5336856 0.5665791 0.5665791 0.6105931 0.6105931 0.7075974 0.7075974 0.7878888 0.7878888 0.7984718 0.7984718 0.9604644 0.9604644 1.1869392 1.1869392 1.3603385 1.3603385 1.4302333 1.4302333 1.4442203 1.4442203 1.5745532 1.5745532 1.6952861 1.6952861 1.7058510 1.7058510 1.8253460 1.8253460 1.8551034 1.8551034 1.9675126 1.9675126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19659 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251461 -5.7251461 -3.2460749 -3.2460749 -3.2395608 -3.2395608 -3.2141018 -3.2141018 -1.9866166 -1.9866166 -1.9841726 -1.9841726 -1.9822727 -1.9822727 -1.9817981 -1.9817981 -1.9782354 -1.9782354 -1.9780684 -1.9780684 -1.9771470 -1.9771470 -1.9763081 -1.9763081 -1.9745369 -1.9745369 -1.9731461 -1.9731461 -0.2815999 -0.2815999 -0.1804440 -0.1804440 0.3146167 0.3146167 0.3675855 0.3675855 0.4794727 0.4794727 0.4900835 0.4900835 0.5337075 0.5337075 0.5663427 0.5663427 0.6105711 0.6105711 0.7073748 0.7073748 0.7875162 0.7875162 0.7983005 0.7983005 0.9605080 0.9605080 1.1867732 1.1867732 1.3600107 1.3600107 1.4295838 1.4295838 1.4439906 1.4439906 1.5739424 1.5739424 1.6964914 1.6964914 1.7052057 1.7052057 1.8253601 1.8253601 1.8563668 1.8563668 1.9673336 1.9673336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19714 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251455 -5.7251455 -3.2460818 -3.2460818 -3.2395601 -3.2395601 -3.2141012 -3.2141012 -1.9866122 -1.9866122 -1.9841744 -1.9841744 -1.9822670 -1.9822670 -1.9817996 -1.9817996 -1.9782375 -1.9782375 -1.9780700 -1.9780700 -1.9771465 -1.9771465 -1.9763063 -1.9763063 -1.9745368 -1.9745368 -1.9731457 -1.9731457 -0.2813819 -0.2813819 -0.1801860 -0.1801860 0.3147771 0.3147771 0.3674527 0.3674527 0.4793852 0.4793852 0.4900068 0.4900068 0.5337299 0.5337299 0.5661051 0.5661051 0.6105486 0.6105486 0.7071505 0.7071505 0.7871474 0.7871474 0.7981333 0.7981333 0.9605516 0.9605516 1.1866058 1.1866058 1.3596756 1.3596756 1.4289360 1.4289360 1.4437670 1.4437670 1.5733274 1.5733274 1.6977020 1.6977020 1.7045595 1.7045595 1.8253775 1.8253775 1.8576287 1.8576287 1.9671552 1.9671552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19769 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251450 -5.7251450 -3.2460888 -3.2460888 -3.2395593 -3.2395593 -3.2141006 -3.2141006 -1.9866078 -1.9866078 -1.9841762 -1.9841762 -1.9822612 -1.9822612 -1.9818010 -1.9818010 -1.9782396 -1.9782396 -1.9780716 -1.9780716 -1.9771460 -1.9771460 -1.9763045 -1.9763045 -1.9745368 -1.9745368 -1.9731454 -1.9731454 -0.2811633 -0.2811633 -0.1799273 -0.1799273 0.3149376 0.3149376 0.3673185 0.3673185 0.4792982 0.4792982 0.4899283 0.4899283 0.5337529 0.5337529 0.5658664 0.5658664 0.6105256 0.6105256 0.7069245 0.7069245 0.7867827 0.7867827 0.7979702 0.7979702 0.9605951 0.9605951 1.1864368 1.1864368 1.3593330 1.3593330 1.4282902 1.4282902 1.4435497 1.4435497 1.5727083 1.5727083 1.6989179 1.6989179 1.7039125 1.7039125 1.8253984 1.8253984 1.8588892 1.8588892 1.9669774 1.9669774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19824 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251444 -5.7251444 -3.2460957 -3.2460957 -3.2395585 -3.2395585 -3.2140999 -3.2140999 -1.9866035 -1.9866035 -1.9841780 -1.9841780 -1.9822554 -1.9822554 -1.9818025 -1.9818025 -1.9782418 -1.9782418 -1.9780731 -1.9780731 -1.9771455 -1.9771455 -1.9763027 -1.9763027 -1.9745367 -1.9745367 -1.9731451 -1.9731451 -0.2809442 -0.2809442 -0.1796679 -0.1796679 0.3150981 0.3150981 0.3671828 0.3671828 0.4792115 0.4792115 0.4898478 0.4898478 0.5337764 0.5337764 0.5656265 0.5656265 0.6105021 0.6105021 0.7066968 0.7066968 0.7864219 0.7864219 0.7978112 0.7978112 0.9606386 0.9606386 1.1862663 1.1862663 1.3589830 1.3589830 1.4276463 1.4276463 1.4433386 1.4433386 1.5720852 1.5720852 1.7001387 1.7001387 1.7032646 1.7032646 1.8254227 1.8254227 1.8601479 1.8601479 1.9668002 1.9668002 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19879 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251439 -5.7251439 -3.2461027 -3.2461027 -3.2395578 -3.2395578 -3.2140993 -3.2140993 -1.9865991 -1.9865991 -1.9841798 -1.9841798 -1.9822497 -1.9822497 -1.9818039 -1.9818039 -1.9782439 -1.9782439 -1.9780747 -1.9780747 -1.9771450 -1.9771450 -1.9763009 -1.9763009 -1.9745366 -1.9745366 -1.9731447 -1.9731447 -0.2807246 -0.2807246 -0.1794079 -0.1794079 0.3152586 0.3152586 0.3670458 0.3670458 0.4791253 0.4791253 0.4897655 0.4897655 0.5338005 0.5338005 0.5653854 0.5653854 0.6104782 0.6104782 0.7064676 0.7064676 0.7860651 0.7860651 0.7976564 0.7976564 0.9606820 0.9606820 1.1860943 1.1860943 1.3586256 1.3586256 1.4270043 1.4270043 1.4431338 1.4431338 1.5714583 1.5714583 1.7013644 1.7013644 1.7026160 1.7026160 1.8254505 1.8254505 1.8614048 1.8614048 1.9666239 1.9666239 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19934 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251434 -5.7251434 -3.2461096 -3.2461096 -3.2395570 -3.2395570 -3.2140987 -3.2140987 -1.9865947 -1.9865947 -1.9841816 -1.9841816 -1.9822440 -1.9822440 -1.9818054 -1.9818054 -1.9782460 -1.9782460 -1.9780763 -1.9780763 -1.9771445 -1.9771445 -1.9762991 -1.9762991 -1.9745365 -1.9745365 -1.9731444 -1.9731444 -0.2805045 -0.2805045 -0.1791472 -0.1791472 0.3154192 0.3154192 0.3669073 0.3669073 0.4790394 0.4790394 0.4896812 0.4896812 0.5338251 0.5338251 0.5651432 0.5651432 0.6104537 0.6104537 0.7062367 0.7062367 0.7857122 0.7857122 0.7975057 0.7975057 0.9607254 0.9607254 1.1859208 1.1859208 1.3582608 1.3582608 1.4263642 1.4263642 1.4429352 1.4429352 1.5708277 1.5708277 1.7019666 1.7019666 1.7025946 1.7025946 1.8254815 1.8254815 1.8626595 1.8626595 1.9664483 1.9664483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19989 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251428 -5.7251428 -3.2461166 -3.2461166 -3.2395563 -3.2395563 -3.2140981 -3.2140981 -1.9865903 -1.9865903 -1.9841834 -1.9841834 -1.9822382 -1.9822382 -1.9818068 -1.9818068 -1.9782482 -1.9782482 -1.9780779 -1.9780779 -1.9771440 -1.9771440 -1.9762973 -1.9762973 -1.9745365 -1.9745365 -1.9731441 -1.9731441 -0.2802839 -0.2802839 -0.1788859 -0.1788859 0.3155798 0.3155798 0.3667674 0.3667674 0.4789540 0.4789540 0.4895950 0.4895950 0.5338503 0.5338503 0.5648998 0.5648998 0.6104289 0.6104289 0.7060042 0.7060042 0.7853633 0.7853633 0.7973590 0.7973590 0.9607687 0.9607687 1.1857459 1.1857459 1.3578888 1.3578888 1.4257260 1.4257260 1.4427429 1.4427429 1.5701937 1.5701937 1.7013165 1.7013165 1.7038293 1.7038293 1.8255160 1.8255160 1.8639121 1.8639121 1.9662736 1.9662736 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20044 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251423 -5.7251423 -3.2461236 -3.2461236 -3.2395555 -3.2395555 -3.2140974 -3.2140974 -1.9865859 -1.9865859 -1.9841851 -1.9841851 -1.9822325 -1.9822325 -1.9818081 -1.9818081 -1.9782503 -1.9782503 -1.9780795 -1.9780795 -1.9771435 -1.9771435 -1.9762955 -1.9762955 -1.9745364 -1.9745364 -1.9731437 -1.9731437 -0.2800627 -0.2800627 -0.1786239 -0.1786239 0.3157404 0.3157404 0.3666261 0.3666261 0.4788689 0.4788689 0.4895069 0.4895069 0.5338761 0.5338761 0.5646554 0.5646554 0.6104035 0.6104035 0.7057701 0.7057701 0.7850183 0.7850183 0.7972165 0.7972165 0.9608120 0.9608120 1.1855694 1.1855694 1.3575094 1.3575094 1.4250898 1.4250898 1.4425568 1.4425568 1.5695563 1.5695563 1.7006658 1.7006658 1.7050683 1.7050683 1.8255538 1.8255538 1.8651621 1.8651621 1.9661000 1.9661000 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20099 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251417 -5.7251417 -3.2461306 -3.2461306 -3.2395548 -3.2395548 -3.2140968 -3.2140968 -1.9865815 -1.9865815 -1.9841869 -1.9841869 -1.9822268 -1.9822268 -1.9818095 -1.9818095 -1.9782525 -1.9782525 -1.9780811 -1.9780811 -1.9771431 -1.9771431 -1.9762937 -1.9762937 -1.9745363 -1.9745363 -1.9731434 -1.9731434 -0.2798410 -0.2798410 -0.1783613 -0.1783613 0.3159010 0.3159010 0.3664834 0.3664834 0.4787842 0.4787842 0.4894168 0.4894168 0.5339025 0.5339025 0.5644100 0.5644100 0.6103778 0.6103778 0.7055345 0.7055345 0.7846773 0.7846773 0.7970780 0.7970780 0.9608551 0.9608551 1.1853914 1.1853914 1.3571228 1.3571228 1.4244555 1.4244555 1.4423769 1.4423769 1.5689158 1.5689158 1.7000144 1.7000144 1.7063114 1.7063114 1.8255949 1.8255949 1.8664095 1.8664095 1.9659274 1.9659274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20154 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251412 -5.7251412 -3.2461376 -3.2461376 -3.2395540 -3.2395540 -3.2140962 -3.2140962 -1.9865771 -1.9865771 -1.9841887 -1.9841887 -1.9822211 -1.9822211 -1.9818109 -1.9818109 -1.9782546 -1.9782546 -1.9780826 -1.9780826 -1.9771426 -1.9771426 -1.9762919 -1.9762919 -1.9745362 -1.9745362 -1.9731430 -1.9731430 -0.2796188 -0.2796188 -0.1780980 -0.1780980 0.3160617 0.3160617 0.3663392 0.3663392 0.4786999 0.4786999 0.4893247 0.4893247 0.5339295 0.5339295 0.5641635 0.5641635 0.6103516 0.6103516 0.7052974 0.7052974 0.7843402 0.7843402 0.7969435 0.7969435 0.9608983 0.9608983 1.1852119 1.1852119 1.3567289 1.3567289 1.4238231 1.4238231 1.4422033 1.4422033 1.5682721 1.5682721 1.6993625 1.6993625 1.7075584 1.7075584 1.8256394 1.8256394 1.8676540 1.8676540 1.9657559 1.9657559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20209 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251406 -5.7251406 -3.2461446 -3.2461446 -3.2395532 -3.2395532 -3.2140956 -3.2140956 -1.9865727 -1.9865727 -1.9841905 -1.9841905 -1.9822154 -1.9822154 -1.9818122 -1.9818122 -1.9782568 -1.9782568 -1.9780842 -1.9780842 -1.9771421 -1.9771421 -1.9762901 -1.9762901 -1.9745361 -1.9745361 -1.9731427 -1.9731427 -0.2793961 -0.2793961 -0.1778341 -0.1778341 0.3162223 0.3162223 0.3661935 0.3661935 0.4786160 0.4786160 0.4892307 0.4892307 0.5339570 0.5339570 0.5639159 0.5639159 0.6103249 0.6103249 0.7050587 0.7050587 0.7840071 0.7840071 0.7968131 0.7968131 0.9609413 0.9609413 1.1850309 1.1850309 1.3563279 1.3563279 1.4231927 1.4231927 1.4420358 1.4420358 1.5676255 1.5676255 1.6987100 1.6987100 1.7088092 1.7088092 1.8256871 1.8256871 1.8688954 1.8688954 1.9655858 1.9655858 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20264 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251401 -5.7251401 -3.2461516 -3.2461516 -3.2395525 -3.2395525 -3.2140949 -3.2140949 -1.9865683 -1.9865683 -1.9841923 -1.9841923 -1.9822098 -1.9822098 -1.9818135 -1.9818135 -1.9782589 -1.9782589 -1.9780858 -1.9780858 -1.9771416 -1.9771416 -1.9762882 -1.9762882 -1.9745361 -1.9745361 -1.9731423 -1.9731423 -0.2791729 -0.2791729 -0.1775695 -0.1775695 0.3163829 0.3163829 0.3660465 0.3660465 0.4785324 0.4785324 0.4891347 0.4891347 0.5339851 0.5339851 0.5636674 0.5636674 0.6102979 0.6102979 0.7048185 0.7048185 0.7836778 0.7836778 0.7966868 0.7966868 0.9609843 0.9609843 1.1848484 1.1848484 1.3559199 1.3559199 1.4225642 1.4225642 1.4418745 1.4418745 1.5669761 1.5669761 1.6980570 1.6980570 1.7100636 1.7100636 1.8257381 1.8257381 1.8701335 1.8701335 1.9654171 1.9654171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20319 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251395 -5.7251395 -3.2461586 -3.2461586 -3.2395517 -3.2395517 -3.2140943 -3.2140943 -1.9865638 -1.9865638 -1.9841941 -1.9841941 -1.9822041 -1.9822041 -1.9818148 -1.9818148 -1.9782611 -1.9782611 -1.9780874 -1.9780874 -1.9771411 -1.9771411 -1.9762864 -1.9762864 -1.9745360 -1.9745360 -1.9731420 -1.9731420 -0.2789491 -0.2789491 -0.1773043 -0.1773043 0.3165435 0.3165435 0.3658979 0.3658979 0.4784492 0.4784492 0.4890367 0.4890367 0.5340138 0.5340138 0.5634179 0.5634179 0.6102704 0.6102704 0.7045769 0.7045769 0.7833525 0.7833525 0.7965644 0.7965644 0.9610271 0.9610271 1.1846644 1.1846644 1.3555047 1.3555047 1.4219378 1.4219378 1.4417193 1.4417193 1.5663241 1.5663241 1.6974036 1.6974036 1.7113215 1.7113215 1.8257925 1.8257925 1.8713680 1.8713680 1.9652500 1.9652500 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20374 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251390 -5.7251390 -3.2461656 -3.2461656 -3.2395510 -3.2395510 -3.2140937 -3.2140937 -1.9865594 -1.9865594 -1.9841959 -1.9841959 -1.9821985 -1.9821985 -1.9818160 -1.9818160 -1.9782632 -1.9782632 -1.9780890 -1.9780890 -1.9771406 -1.9771406 -1.9762846 -1.9762846 -1.9745359 -1.9745359 -1.9731416 -1.9731416 -0.2787249 -0.2787249 -0.1770384 -0.1770384 0.3167041 0.3167041 0.3657479 0.3657479 0.4783663 0.4783663 0.4889367 0.4889367 0.5340432 0.5340432 0.5631674 0.5631674 0.6102425 0.6102425 0.7043339 0.7043339 0.7830310 0.7830310 0.7964460 0.7964460 0.9610699 0.9610699 1.1844789 1.1844789 1.3550826 1.3550826 1.4213132 1.4213132 1.4415703 1.4415703 1.5656694 1.5656694 1.6967496 1.6967496 1.7125828 1.7125828 1.8258500 1.8258500 1.8725986 1.8725986 1.9650846 1.9650846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20430 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251384 -5.7251384 -3.2461727 -3.2461727 -3.2395502 -3.2395502 -3.2140930 -3.2140930 -1.9865550 -1.9865550 -1.9841977 -1.9841977 -1.9821929 -1.9821929 -1.9818173 -1.9818173 -1.9782654 -1.9782654 -1.9780906 -1.9780906 -1.9771401 -1.9771401 -1.9762827 -1.9762827 -1.9745358 -1.9745358 -1.9731413 -1.9731413 -0.2785001 -0.2785001 -0.1767719 -0.1767719 0.3168647 0.3168647 0.3655965 0.3655965 0.4782838 0.4782838 0.4888348 0.4888348 0.5340731 0.5340731 0.5629161 0.5629161 0.6102142 0.6102142 0.7040894 0.7040894 0.7827134 0.7827134 0.7963317 0.7963317 0.9611126 0.9611126 1.1842919 1.1842919 1.3546535 1.3546535 1.4206907 1.4206907 1.4414272 1.4414272 1.5650123 1.5650123 1.6960953 1.6960953 1.7138473 1.7138473 1.8259109 1.8259109 1.8738251 1.8738251 1.9649210 1.9649210 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20485 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251379 -5.7251379 -3.2461797 -3.2461797 -3.2395494 -3.2395494 -3.2140924 -3.2140924 -1.9865506 -1.9865506 -1.9841995 -1.9841995 -1.9821873 -1.9821873 -1.9818185 -1.9818185 -1.9782675 -1.9782675 -1.9780922 -1.9780922 -1.9771396 -1.9771396 -1.9762809 -1.9762809 -1.9745357 -1.9745357 -1.9731409 -1.9731409 -0.2782749 -0.2782749 -0.1765047 -0.1765047 0.3170252 0.3170252 0.3654435 0.3654435 0.4782016 0.4782016 0.4887308 0.4887308 0.5341036 0.5341036 0.5626638 0.5626638 0.6101855 0.6101855 0.7038436 0.7038436 0.7823997 0.7823997 0.7962212 0.7962212 0.9611552 0.9611552 1.1841034 1.1841034 1.3542175 1.3542175 1.4200701 1.4200701 1.4412902 1.4412902 1.5643528 1.5643528 1.6954406 1.6954406 1.7151149 1.7151149 1.8259750 1.8259750 1.8750473 1.8750473 1.9647594 1.9647594 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20540 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251373 -5.7251373 -3.2461867 -3.2461867 -3.2395487 -3.2395487 -3.2140918 -3.2140918 -1.9865461 -1.9865461 -1.9842013 -1.9842013 -1.9821818 -1.9821818 -1.9818197 -1.9818197 -1.9782697 -1.9782697 -1.9780938 -1.9780938 -1.9771391 -1.9771391 -1.9762791 -1.9762791 -1.9745356 -1.9745356 -1.9731406 -1.9731406 -0.2780491 -0.2780491 -0.1762369 -0.1762369 0.3171857 0.3171857 0.3652891 0.3652891 0.4781197 0.4781197 0.4886247 0.4886247 0.5341347 0.5341347 0.5624106 0.5624106 0.6101564 0.6101564 0.7035964 0.7035964 0.7820899 0.7820899 0.7961148 0.7961148 0.9611978 0.9611978 1.1839134 1.1839134 1.3537747 1.3537747 1.4194516 1.4194516 1.4411591 1.4411591 1.5636912 1.5636912 1.6947855 1.6947855 1.7163855 1.7163855 1.8260423 1.8260423 1.8762647 1.8762647 1.9646001 1.9646001 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20595 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251368 -5.7251368 -3.2461938 -3.2461938 -3.2395479 -3.2395479 -3.2140911 -3.2140911 -1.9865417 -1.9865417 -1.9842031 -1.9842031 -1.9821762 -1.9821762 -1.9818208 -1.9818208 -1.9782719 -1.9782719 -1.9780954 -1.9780954 -1.9771386 -1.9771386 -1.9762772 -1.9762772 -1.9745356 -1.9745356 -1.9731402 -1.9731402 -0.2778228 -0.2778228 -0.1759684 -0.1759684 0.3173462 0.3173462 0.3651332 0.3651332 0.4780381 0.4780381 0.4885167 0.4885167 0.5341664 0.5341664 0.5621566 0.5621566 0.6101270 0.6101270 0.7033478 0.7033478 0.7817839 0.7817839 0.7960123 0.7960123 0.9612402 0.9612402 1.1837218 1.1837218 1.3533252 1.3533252 1.4188350 1.4188350 1.4410340 1.4410340 1.5630273 1.5630273 1.6941301 1.6941301 1.7176588 1.7176588 1.8261128 1.8261128 1.8774772 1.8774772 1.9644431 1.9644431 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20650 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251362 -5.7251362 -3.2462008 -3.2462008 -3.2395471 -3.2395471 -3.2140905 -3.2140905 -1.9865373 -1.9865373 -1.9842049 -1.9842049 -1.9821707 -1.9821707 -1.9818219 -1.9818219 -1.9782740 -1.9782740 -1.9780970 -1.9780970 -1.9771381 -1.9771381 -1.9762754 -1.9762754 -1.9745355 -1.9745355 -1.9731399 -1.9731399 -0.2775960 -0.2775960 -0.1756993 -0.1756993 0.3175066 0.3175066 0.3649758 0.3649758 0.4779569 0.4779569 0.4884065 0.4884065 0.5341988 0.5341988 0.5619017 0.5619017 0.6100971 0.6100971 0.7030980 0.7030980 0.7814817 0.7814817 0.7959137 0.7959137 0.9612825 0.9612825 1.1835288 1.1835288 1.3528691 1.3528691 1.4182204 1.4182204 1.4409146 1.4409146 1.5623615 1.5623615 1.6934745 1.6934745 1.7189349 1.7189349 1.8261865 1.8261865 1.8786843 1.8786843 1.9642888 1.9642888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20705 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251357 -5.7251357 -3.2462079 -3.2462079 -3.2395464 -3.2395464 -3.2140899 -3.2140899 -1.9865328 -1.9865328 -1.9842067 -1.9842067 -1.9821653 -1.9821653 -1.9818230 -1.9818230 -1.9782762 -1.9782762 -1.9780986 -1.9780986 -1.9771376 -1.9771376 -1.9762735 -1.9762735 -1.9745354 -1.9745354 -1.9731395 -1.9731395 -0.2773687 -0.2773687 -0.1754296 -0.1754296 0.3176670 0.3176670 0.3648169 0.3648169 0.4778759 0.4778759 0.4882944 0.4882944 0.5342317 0.5342317 0.5616460 0.5616460 0.6100669 0.6100669 0.7028468 0.7028468 0.7811834 0.7811834 0.7958190 0.7958190 0.9613247 0.9613247 1.1833343 1.1833343 1.3524063 1.3524063 1.4176078 1.4176078 1.4408011 1.4408011 1.5616937 1.5616937 1.6928185 1.6928185 1.7202136 1.7202136 1.8262635 1.8262635 1.8798857 1.8798857 1.9641373 1.9641373 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20760 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251351 -5.7251351 -3.2462144 -3.2462144 -3.2395455 -3.2395455 -3.2140892 -3.2140892 -1.9865189 -1.9865189 -1.9841930 -1.9841930 -1.9821164 -1.9821164 -1.9818240 -1.9818240 -1.9782731 -1.9782731 -1.9780916 -1.9780916 -1.9771357 -1.9771357 -1.9762687 -1.9762687 -1.9745340 -1.9745340 -1.9731388 -1.9731388 -0.2771407 -0.2771407 -0.1751587 -0.1751587 0.3178278 0.3178278 0.3646573 0.3646573 0.4777975 0.4777975 0.4881847 0.4881847 0.5342655 0.5342655 0.5613902 0.5613902 0.6100381 0.6100381 0.7025967 0.7025967 0.7808891 0.7808891 0.7957292 0.7957292 0.9613674 0.9613674 1.1831383 1.1831383 1.3519375 1.3519375 1.4169973 1.4169973 1.4406937 1.4406937 1.5610284 1.5610284 1.6921637 1.6921637 1.7214960 1.7214960 1.8263446 1.8263446 1.8810853 1.8810853 1.9639891 1.9639891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20815 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251345 -5.7251345 -3.2462215 -3.2462215 -3.2395447 -3.2395447 -3.2140886 -3.2140886 -1.9865144 -1.9865144 -1.9841948 -1.9841948 -1.9821111 -1.9821111 -1.9818250 -1.9818250 -1.9782753 -1.9782753 -1.9780933 -1.9780933 -1.9771352 -1.9771352 -1.9762669 -1.9762669 -1.9745339 -1.9745339 -1.9731384 -1.9731384 -0.2769124 -0.2769124 -0.1748877 -0.1748877 0.3179880 0.3179880 0.3644954 0.3644954 0.4777170 0.4777170 0.4880684 0.4880684 0.5342997 0.5342997 0.5611329 0.5611329 0.6100072 0.6100072 0.7023432 0.7023432 0.7805984 0.7805984 0.7956423 0.7956423 0.9614094 0.9614094 1.1829407 1.1829407 1.3514618 1.3514618 1.4163887 1.4163887 1.4405915 1.4405915 1.5603570 1.5603570 1.6915074 1.6915074 1.7227795 1.7227795 1.8264279 1.8264279 1.8822744 1.8822744 1.9638441 1.9638441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20870 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251340 -5.7251340 -3.2462286 -3.2462286 -3.2395439 -3.2395439 -3.2140879 -3.2140879 -1.9865100 -1.9865100 -1.9841967 -1.9841967 -1.9821058 -1.9821058 -1.9818259 -1.9818259 -1.9782774 -1.9782774 -1.9780949 -1.9780949 -1.9771347 -1.9771347 -1.9762650 -1.9762650 -1.9745338 -1.9745338 -1.9731381 -1.9731381 -0.2766836 -0.2766836 -0.1746160 -0.1746160 0.3181482 0.3181482 0.3643320 0.3643320 0.4776369 0.4776369 0.4879501 0.4879501 0.5343345 0.5343345 0.5608750 0.5608750 0.6099759 0.6099759 0.7020884 0.7020884 0.7803114 0.7803114 0.7955592 0.7955592 0.9614512 0.9614512 1.1827417 1.1827417 1.3509798 1.3509798 1.4157822 1.4157822 1.4404949 1.4404949 1.5596840 1.5596840 1.6908509 1.6908509 1.7240653 1.7240653 1.8265144 1.8265144 1.8834566 1.8834566 1.9637026 1.9637026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20925 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251334 -5.7251334 -3.2462356 -3.2462356 -3.2395431 -3.2395431 -3.2140873 -3.2140873 -1.9865055 -1.9865055 -1.9841985 -1.9841985 -1.9821006 -1.9821006 -1.9818268 -1.9818268 -1.9782796 -1.9782796 -1.9780965 -1.9780965 -1.9771342 -1.9771342 -1.9762631 -1.9762631 -1.9745337 -1.9745337 -1.9731377 -1.9731377 -0.2764543 -0.2764543 -0.1743437 -0.1743437 0.3183082 0.3183082 0.3641671 0.3641671 0.4775570 0.4775570 0.4878296 0.4878296 0.5343699 0.5343699 0.5606163 0.5606163 0.6099443 0.6099443 0.7018325 0.7018325 0.7800281 0.7800281 0.7954800 0.7954800 0.9614929 0.9614929 1.1825411 1.1825411 1.3504915 1.3504915 1.4151777 1.4151777 1.4404038 1.4404038 1.5590095 1.5590095 1.6901942 1.6901942 1.7253532 1.7253532 1.8266040 1.8266040 1.8846317 1.8846317 1.9635651 1.9635651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20980 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251329 -5.7251329 -3.2462427 -3.2462427 -3.2395424 -3.2395424 -3.2140866 -3.2140866 -1.9865011 -1.9865011 -1.9842004 -1.9842004 -1.9820954 -1.9820954 -1.9818276 -1.9818276 -1.9782818 -1.9782818 -1.9780981 -1.9780981 -1.9771337 -1.9771337 -1.9762613 -1.9762613 -1.9745336 -1.9745336 -1.9731374 -1.9731374 -0.2762244 -0.2762244 -0.1740707 -0.1740707 0.3184682 0.3184682 0.3640007 0.3640007 0.4774774 0.4774774 0.4877071 0.4877071 0.5344060 0.5344060 0.5603570 0.5603570 0.6099124 0.6099124 0.7015754 0.7015754 0.7797486 0.7797486 0.7954046 0.7954046 0.9615345 0.9615345 1.1823391 1.1823391 1.3499970 1.3499970 1.4145752 1.4145752 1.4403180 1.4403180 1.5583335 1.5583335 1.6895374 1.6895374 1.7266431 1.7266431 1.8266968 1.8266968 1.8857990 1.8857990 1.9634319 1.9634319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21035 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251323 -5.7251323 -3.2462499 -3.2462499 -3.2395416 -3.2395416 -3.2140860 -3.2140860 -1.9864967 -1.9864967 -1.9842023 -1.9842023 -1.9820903 -1.9820903 -1.9818284 -1.9818284 -1.9782840 -1.9782840 -1.9780998 -1.9780998 -1.9771332 -1.9771332 -1.9762594 -1.9762594 -1.9745335 -1.9745335 -1.9731370 -1.9731370 -0.2759941 -0.2759941 -0.1737971 -0.1737971 0.3186281 0.3186281 0.3638327 0.3638327 0.4773981 0.4773981 0.4875825 0.4875825 0.5344427 0.5344427 0.5600970 0.5600970 0.6098802 0.6098802 0.7013173 0.7013173 0.7794727 0.7794727 0.7953330 0.7953330 0.9615760 0.9615760 1.1821355 1.1821355 1.3494964 1.3494964 1.4139747 1.4139747 1.4402377 1.4402377 1.5576562 1.5576562 1.6888806 1.6888806 1.7279350 1.7279350 1.8267928 1.8267928 1.8869583 1.8869583 1.9633032 1.9633032 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21090 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251318 -5.7251318 -3.2462570 -3.2462570 -3.2395408 -3.2395408 -3.2140854 -3.2140854 -1.9864922 -1.9864922 -1.9842041 -1.9842041 -1.9820853 -1.9820853 -1.9818291 -1.9818291 -1.9782862 -1.9782862 -1.9781014 -1.9781014 -1.9771327 -1.9771327 -1.9762575 -1.9762575 -1.9745334 -1.9745334 -1.9731366 -1.9731366 -0.2757633 -0.2757633 -0.1735229 -0.1735229 0.3187879 0.3187879 0.3636632 0.3636632 0.4773189 0.4773189 0.4874558 0.4874558 0.5344800 0.5344800 0.5598363 0.5598363 0.6098476 0.6098476 0.7010581 0.7010581 0.7792006 0.7792006 0.7952653 0.7952653 0.9616173 0.9616173 1.1819305 1.1819305 1.3489897 1.3489897 1.4133763 1.4133763 1.4401625 1.4401625 1.5569775 1.5569775 1.6882236 1.6882236 1.7292287 1.7292287 1.8268919 1.8268919 1.8881090 1.8881090 1.9631795 1.9631795 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21145 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251312 -5.7251312 -3.2462641 -3.2462641 -3.2395401 -3.2395401 -3.2140847 -3.2140847 -1.9864878 -1.9864878 -1.9842060 -1.9842060 -1.9820803 -1.9820803 -1.9818297 -1.9818297 -1.9782884 -1.9782884 -1.9781030 -1.9781030 -1.9771322 -1.9771322 -1.9762557 -1.9762557 -1.9745334 -1.9745334 -1.9731363 -1.9731363 -0.2755320 -0.2755320 -0.1732480 -0.1732480 0.3189476 0.3189476 0.3634922 0.3634922 0.4772400 0.4772400 0.4873270 0.4873270 0.5345179 0.5345179 0.5595751 0.5595751 0.6098148 0.6098148 0.7007978 0.7007978 0.7789321 0.7789321 0.7952012 0.7952012 0.9616585 0.9616585 1.1817240 1.1817240 1.3484772 1.3484772 1.4127799 1.4127799 1.4400926 1.4400926 1.5562977 1.5562977 1.6875667 1.6875667 1.7305241 1.7305241 1.8269941 1.8269941 1.8892506 1.8892506 1.9630612 1.9630612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21200 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251307 -5.7251307 -3.2462712 -3.2462712 -3.2395393 -3.2395393 -3.2140841 -3.2140841 -1.9864833 -1.9864833 -1.9842078 -1.9842078 -1.9820754 -1.9820754 -1.9818303 -1.9818303 -1.9782906 -1.9782906 -1.9781046 -1.9781046 -1.9771317 -1.9771317 -1.9762538 -1.9762538 -1.9745333 -1.9745333 -1.9731359 -1.9731359 -0.2753002 -0.2753002 -0.1729725 -0.1729725 0.3191072 0.3191072 0.3633196 0.3633196 0.4771613 0.4771613 0.4871961 0.4871961 0.5345565 0.5345565 0.5593133 0.5593133 0.6097816 0.6097816 0.7005366 0.7005366 0.7786673 0.7786673 0.7951410 0.7951410 0.9616995 0.9616995 1.1815159 1.1815159 1.3479589 1.3479589 1.4121856 1.4121856 1.4400277 1.4400277 1.5556167 1.5556167 1.6869097 1.6869097 1.7318211 1.7318211 1.8270995 1.8270995 1.8903825 1.8903825 1.9629487 1.9629487 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21256 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251301 -5.7251301 -3.2462783 -3.2462783 -3.2395385 -3.2395385 -3.2140834 -3.2140834 -1.9864789 -1.9864789 -1.9842097 -1.9842097 -1.9820705 -1.9820705 -1.9818308 -1.9818308 -1.9782928 -1.9782928 -1.9781063 -1.9781063 -1.9771312 -1.9771312 -1.9762519 -1.9762519 -1.9745332 -1.9745332 -1.9731356 -1.9731356 -0.2750678 -0.2750678 -0.1726964 -0.1726964 0.3192667 0.3192667 0.3631455 0.3631455 0.4770828 0.4770828 0.4870631 0.4870631 0.5345956 0.5345956 0.5590509 0.5590509 0.6097482 0.6097482 0.7002744 0.7002744 0.7784061 0.7784061 0.7950845 0.7950845 0.9617404 0.9617404 1.1813064 1.1813064 1.3474347 1.3474347 1.4115933 1.4115933 1.4399677 1.4399677 1.5549348 1.5549348 1.6862528 1.6862528 1.7331197 1.7331197 1.8272080 1.8272080 1.8915042 1.8915042 1.9628423 1.9628423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21311 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251295 -5.7251295 -3.2462855 -3.2462855 -3.2395377 -3.2395377 -3.2140828 -3.2140828 -1.9864744 -1.9864744 -1.9842116 -1.9842116 -1.9820658 -1.9820658 -1.9818311 -1.9818311 -1.9782949 -1.9782949 -1.9781079 -1.9781079 -1.9771307 -1.9771307 -1.9762500 -1.9762500 -1.9745331 -1.9745331 -1.9731352 -1.9731352 -0.2748350 -0.2748350 -0.1724196 -0.1724196 0.3194260 0.3194260 0.3629698 0.3629698 0.4770045 0.4770045 0.4869279 0.4869279 0.5346354 0.5346354 0.5587880 0.5587880 0.6097145 0.6097145 0.7000113 0.7000113 0.7781485 0.7781485 0.7950317 0.7950317 0.9617811 0.9617811 1.1810954 1.1810954 1.3469050 1.3469050 1.4110030 1.4110030 1.4399127 1.4399127 1.5542518 1.5542518 1.6855959 1.6855959 1.7344197 1.7344197 1.8273197 1.8273197 1.8926151 1.8926151 1.9627427 1.9627427 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21366 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251291 -5.7251291 -3.2462930 -3.2462930 -3.2395388 -3.2395388 -3.2140829 -3.2140829 -1.9864714 -1.9864714 -1.9842162 -1.9842162 -1.9820668 -1.9820668 -1.9818332 -1.9818332 -1.9782984 -1.9782984 -1.9781127 -1.9781127 -1.9771508 -1.9771508 -1.9762552 -1.9762552 -1.9745430 -1.9745430 -1.9731393 -1.9731393 -0.2746018 -0.2746018 -0.1721422 -0.1721422 0.3195847 0.3195847 0.3627923 0.3627923 0.4769241 0.4769241 0.4867819 0.4867819 0.5346692 0.5346692 0.5585237 0.5585237 0.6096769 0.6096769 0.6997469 0.6997469 0.7778877 0.7778877 0.7949813 0.7949813 0.9618195 0.9618195 1.1808825 1.1808825 1.3463693 1.3463693 1.4104140 1.4104140 1.4398621 1.4398621 1.5535673 1.5535673 1.6849371 1.6849371 1.7357211 1.7357211 1.8274313 1.8274313 1.8937122 1.8937122 1.9626496 1.9626496 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21421 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251285 -5.7251285 -3.2463001 -3.2463001 -3.2395380 -3.2395380 -3.2140823 -3.2140823 -1.9864669 -1.9864669 -1.9842181 -1.9842181 -1.9820622 -1.9820622 -1.9818335 -1.9818335 -1.9783006 -1.9783006 -1.9781143 -1.9781143 -1.9771503 -1.9771503 -1.9762533 -1.9762533 -1.9745429 -1.9745429 -1.9731389 -1.9731389 -0.2743680 -0.2743680 -0.1718642 -0.1718642 0.3197438 0.3197438 0.3626135 0.3626135 0.4768462 0.4768462 0.4866425 0.4866425 0.5347102 0.5347102 0.5582599 0.5582599 0.6096427 0.6096427 0.6994821 0.6994821 0.7776372 0.7776372 0.7949359 0.7949359 0.9618599 0.9618599 1.1806685 1.1806685 1.3458285 1.3458285 1.4098278 1.4098278 1.4398165 1.4398165 1.5528827 1.5528827 1.6842804 1.6842804 1.7370237 1.7370237 1.8275492 1.8275492 1.8947996 1.8947996 1.9625649 1.9625649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21476 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251279 -5.7251279 -3.2463072 -3.2463072 -3.2395372 -3.2395372 -3.2140816 -3.2140816 -1.9864625 -1.9864625 -1.9842199 -1.9842199 -1.9820576 -1.9820576 -1.9818337 -1.9818337 -1.9783028 -1.9783028 -1.9781160 -1.9781160 -1.9771498 -1.9771498 -1.9762514 -1.9762514 -1.9745428 -1.9745428 -1.9731386 -1.9731386 -0.2741337 -0.2741337 -0.1715855 -0.1715855 0.3199027 0.3199027 0.3624332 0.3624332 0.4767685 0.4767685 0.4865010 0.4865010 0.5347519 0.5347519 0.5579956 0.5579956 0.6096082 0.6096082 0.6992164 0.6992164 0.7773902 0.7773902 0.7948941 0.7948941 0.9619001 0.9619001 1.1804530 1.1804530 1.3452824 1.3452824 1.4092437 1.4092437 1.4397756 1.4397756 1.5521975 1.5521975 1.6836238 1.6836238 1.7383274 1.7383274 1.8276703 1.8276703 1.8958742 1.8958742 1.9624885 1.9624885 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21531 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251274 -5.7251274 -3.2463144 -3.2463144 -3.2395364 -3.2395364 -3.2140810 -3.2140810 -1.9864580 -1.9864580 -1.9842218 -1.9842218 -1.9820531 -1.9820531 -1.9818338 -1.9818338 -1.9783050 -1.9783050 -1.9781176 -1.9781176 -1.9771494 -1.9771494 -1.9762495 -1.9762495 -1.9745427 -1.9745427 -1.9731382 -1.9731382 -0.2738989 -0.2738989 -0.1713062 -0.1713062 0.3200614 0.3200614 0.3622513 0.3622513 0.4766909 0.4766909 0.4863574 0.4863574 0.5347942 0.5347942 0.5577308 0.5577308 0.6095735 0.6095735 0.6989499 0.6989499 0.7771468 0.7771468 0.7948560 0.7948560 0.9619401 0.9619401 1.1802361 1.1802361 1.3447310 1.3447310 1.4086616 1.4086616 1.4397391 1.4397391 1.5515116 1.5515116 1.6829674 1.6829674 1.7396322 1.7396322 1.8277946 1.8277946 1.8969353 1.8969353 1.9624210 1.9624210 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21586 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251268 -5.7251268 -3.2463216 -3.2463216 -3.2395357 -3.2395357 -3.2140804 -3.2140804 -1.9864535 -1.9864535 -1.9842236 -1.9842236 -1.9820488 -1.9820488 -1.9818338 -1.9818338 -1.9783071 -1.9783071 -1.9781192 -1.9781192 -1.9771489 -1.9771489 -1.9762476 -1.9762476 -1.9745426 -1.9745426 -1.9731379 -1.9731379 -0.2736636 -0.2736636 -0.1710263 -0.1710263 0.3202200 0.3202200 0.3620678 0.3620678 0.4766134 0.4766134 0.4862117 0.4862117 0.5348372 0.5348372 0.5574657 0.5574657 0.6095385 0.6095385 0.6986827 0.6986827 0.7769068 0.7769068 0.7948216 0.7948216 0.9619800 0.9619800 1.1800177 1.1800177 1.3441744 1.3441744 1.4080816 1.4080816 1.4397071 1.4397071 1.5508251 1.5508251 1.6823111 1.6823111 1.7409380 1.7409380 1.8279219 1.8279219 1.8979821 1.8979821 1.9623630 1.9623630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21641 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251263 -5.7251263 -3.2463287 -3.2463287 -3.2395349 -3.2395349 -3.2140797 -3.2140797 -1.9864491 -1.9864491 -1.9842255 -1.9842255 -1.9820446 -1.9820446 -1.9818336 -1.9818336 -1.9783093 -1.9783093 -1.9781208 -1.9781208 -1.9771484 -1.9771484 -1.9762457 -1.9762457 -1.9745425 -1.9745425 -1.9731375 -1.9731375 -0.2734279 -0.2734279 -0.1707457 -0.1707457 0.3203784 0.3203784 0.3618827 0.3618827 0.4765361 0.4765361 0.4860638 0.4860638 0.5348808 0.5348808 0.5572003 0.5572003 0.6095033 0.6095033 0.6984148 0.6984148 0.7766703 0.7766703 0.7947907 0.7947907 0.9620197 0.9620197 1.1797979 1.1797979 1.3436127 1.3436127 1.4075037 1.4075037 1.4396793 1.4396793 1.5501382 1.5501382 1.6816550 1.6816550 1.7422446 1.7422446 1.8280524 1.8280524 1.8990138 1.8990138 1.9623153 1.9623153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21696 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251257 -5.7251257 -3.2463359 -3.2463359 -3.2395341 -3.2395341 -3.2140791 -3.2140791 -1.9864446 -1.9864446 -1.9842273 -1.9842273 -1.9820404 -1.9820404 -1.9818334 -1.9818334 -1.9783115 -1.9783115 -1.9781224 -1.9781224 -1.9771479 -1.9771479 -1.9762438 -1.9762438 -1.9745425 -1.9745425 -1.9731371 -1.9731371 -0.2731916 -0.2731916 -0.1704645 -0.1704645 0.3205366 0.3205366 0.3616961 0.3616961 0.4764590 0.4764590 0.4859139 0.4859139 0.5349250 0.5349250 0.5569345 0.5569345 0.6094679 0.6094679 0.6981462 0.6981462 0.7764372 0.7764372 0.7947634 0.7947634 0.9620592 0.9620592 1.1795765 1.1795765 1.3430461 1.3430461 1.4069278 1.4069278 1.4396557 1.4396557 1.5494509 1.5494509 1.6809992 1.6809992 1.7435521 1.7435521 1.8281861 1.8281861 1.9000296 1.9000296 1.9622784 1.9622784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21751 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251251 -5.7251251 -3.2463431 -3.2463431 -3.2395333 -3.2395333 -3.2140784 -3.2140784 -1.9864401 -1.9864401 -1.9842292 -1.9842292 -1.9820364 -1.9820364 -1.9818330 -1.9818330 -1.9783137 -1.9783137 -1.9781241 -1.9781241 -1.9771474 -1.9771474 -1.9762419 -1.9762419 -1.9745424 -1.9745424 -1.9731368 -1.9731368 -0.2729549 -0.2729549 -0.1701826 -0.1701826 0.3206947 0.3206947 0.3615079 0.3615079 0.4763819 0.4763819 0.4857617 0.4857617 0.5349699 0.5349699 0.5566684 0.5566684 0.6094322 0.6094322 0.6978769 0.6978769 0.7762076 0.7762076 0.7947397 0.7947397 0.9620986 0.9620986 1.1793537 1.1793537 1.3424745 1.3424745 1.4063539 1.4063539 1.4396362 1.4396362 1.5487633 1.5487633 1.6803436 1.6803436 1.7448602 1.7448602 1.8283230 1.8283230 1.9010287 1.9010287 1.9622532 1.9622532 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21806 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251246 -5.7251246 -3.2463503 -3.2463503 -3.2395326 -3.2395326 -3.2140778 -3.2140778 -1.9864356 -1.9864356 -1.9842311 -1.9842311 -1.9820326 -1.9820326 -1.9818324 -1.9818324 -1.9783159 -1.9783159 -1.9781257 -1.9781257 -1.9771469 -1.9771469 -1.9762400 -1.9762400 -1.9745423 -1.9745423 -1.9731364 -1.9731364 -0.2727177 -0.2727177 -0.1699002 -0.1699002 0.3208525 0.3208525 0.3613180 0.3613180 0.4763049 0.4763049 0.4856075 0.4856075 0.5350153 0.5350153 0.5564020 0.5564020 0.6093964 0.6093964 0.6976070 0.6976070 0.7759813 0.7759813 0.7947195 0.7947195 0.9621377 0.9621377 1.1791295 1.1791295 1.3418981 1.3418981 1.4057821 1.4057821 1.4396206 1.4396206 1.5480754 1.5480754 1.6796882 1.6796882 1.7461688 1.7461688 1.8284630 1.8284630 1.9020102 1.9020102 1.9622403 1.9622403 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21861 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251240 -5.7251240 -3.2463575 -3.2463575 -3.2395318 -3.2395318 -3.2140771 -3.2140771 -1.9864312 -1.9864312 -1.9842329 -1.9842329 -1.9820289 -1.9820289 -1.9818317 -1.9818317 -1.9783181 -1.9783181 -1.9781273 -1.9781273 -1.9771464 -1.9771464 -1.9762381 -1.9762381 -1.9745422 -1.9745422 -1.9731361 -1.9731361 -0.2724800 -0.2724800 -0.1696171 -0.1696171 0.3210102 0.3210102 0.3611266 0.3611266 0.4762281 0.4762281 0.4854511 0.4854511 0.5350614 0.5350614 0.5561354 0.5561354 0.6093603 0.6093603 0.6973366 0.6973366 0.7757584 0.7757584 0.7947029 0.7947029 0.9621766 0.9621766 1.1789038 1.1789038 1.3413171 1.3413171 1.4052124 1.4052124 1.4396089 1.4396089 1.5473874 1.5473874 1.6790332 1.6790332 1.7474780 1.7474780 1.8286062 1.8286062 1.9029731 1.9029731 1.9622406 1.9622406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21916 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251235 -5.7251235 -3.2463646 -3.2463646 -3.2395310 -3.2395310 -3.2140765 -3.2140765 -1.9864267 -1.9864267 -1.9842348 -1.9842348 -1.9820253 -1.9820253 -1.9818309 -1.9818309 -1.9783203 -1.9783203 -1.9781289 -1.9781289 -1.9771459 -1.9771459 -1.9762362 -1.9762362 -1.9745421 -1.9745421 -1.9731357 -1.9731357 -0.2722418 -0.2722418 -0.1693334 -0.1693334 0.3211676 0.3211676 0.3609336 0.3609336 0.4761513 0.4761513 0.4852926 0.4852926 0.5351082 0.5351082 0.5558685 0.5558685 0.6093241 0.6093241 0.6970656 0.6970656 0.7755388 0.7755388 0.7946897 0.7946897 0.9622153 0.9622153 1.1786766 1.1786766 1.3407314 1.3407314 1.4046447 1.4046447 1.4396010 1.4396010 1.5466993 1.5466993 1.6783784 1.6783784 1.7487876 1.7487876 1.8287526 1.8287526 1.9039165 1.9039165 1.9622548 1.9622548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21971 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251229 -5.7251229 -3.2463718 -3.2463718 -3.2395302 -3.2395302 -3.2140758 -3.2140758 -1.9864222 -1.9864222 -1.9842366 -1.9842366 -1.9820219 -1.9820219 -1.9818299 -1.9818299 -1.9783225 -1.9783225 -1.9781305 -1.9781305 -1.9771455 -1.9771455 -1.9762343 -1.9762343 -1.9745420 -1.9745420 -1.9731353 -1.9731353 -0.2720031 -0.2720031 -0.1690491 -0.1690491 0.3213248 0.3213248 0.3607391 0.3607391 0.4760746 0.4760746 0.4851320 0.4851320 0.5351555 0.5351555 0.5556015 0.5556015 0.6092877 0.6092877 0.6967941 0.6967941 0.7753226 0.7753226 0.7946801 0.7946801 0.9622538 0.9622538 1.1784481 1.1784481 1.3401412 1.3401412 1.4040791 1.4040791 1.4395967 1.4395967 1.5460112 1.5460112 1.6777240 1.6777240 1.7500975 1.7500975 1.8289022 1.8289022 1.9048394 1.9048394 1.9622839 1.9622839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22026 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251223 -5.7251223 -3.2463790 -3.2463790 -3.2395294 -3.2395294 -3.2140752 -3.2140752 -1.9864177 -1.9864177 -1.9842385 -1.9842385 -1.9820187 -1.9820187 -1.9818287 -1.9818287 -1.9783247 -1.9783247 -1.9781322 -1.9781322 -1.9771450 -1.9771450 -1.9762324 -1.9762324 -1.9745419 -1.9745419 -1.9731350 -1.9731350 -0.2717640 -0.2717640 -0.1687641 -0.1687641 0.3214818 0.3214818 0.3605429 0.3605429 0.4759980 0.4759980 0.4849692 0.4849692 0.5352035 0.5352035 0.5553343 0.5553343 0.6092511 0.6092511 0.6965222 0.6965222 0.7751096 0.7751096 0.7946739 0.7946739 0.9622921 0.9622921 1.1782180 1.1782180 1.3395465 1.3395465 1.4035156 1.4035156 1.4395959 1.4395959 1.5453231 1.5453231 1.6770700 1.6770700 1.7514077 1.7514077 1.8290550 1.8290550 1.9057408 1.9057408 1.9623286 1.9623286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22081 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251218 -5.7251218 -3.2463863 -3.2463863 -3.2395287 -3.2395287 -3.2140745 -3.2140745 -1.9864132 -1.9864132 -1.9842403 -1.9842403 -1.9820156 -1.9820156 -1.9818274 -1.9818274 -1.9783269 -1.9783269 -1.9781338 -1.9781338 -1.9771445 -1.9771445 -1.9762305 -1.9762305 -1.9745418 -1.9745418 -1.9731346 -1.9731346 -0.2715244 -0.2715244 -0.1684785 -0.1684785 0.3216385 0.3216385 0.3603450 0.3603450 0.4759214 0.4759214 0.4848043 0.4848043 0.5352521 0.5352521 0.5550670 0.5550670 0.6092143 0.6092143 0.6962498 0.6962498 0.7748998 0.7748998 0.7946712 0.7946712 0.9623302 0.9623302 1.1779866 1.1779866 1.3389476 1.3389476 1.4029541 1.4029541 1.4395986 1.4395986 1.5446352 1.5446352 1.6764163 1.6764163 1.7527179 1.7527179 1.8292111 1.8292111 1.9066197 1.9066197 1.9623898 1.9623898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22137 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251212 -5.7251212 -3.2463935 -3.2463935 -3.2395279 -3.2395279 -3.2140739 -3.2140739 -1.9864087 -1.9864087 -1.9842422 -1.9842422 -1.9820127 -1.9820127 -1.9818258 -1.9818258 -1.9783291 -1.9783291 -1.9781354 -1.9781354 -1.9771440 -1.9771440 -1.9762286 -1.9762286 -1.9745417 -1.9745417 -1.9731342 -1.9731342 -0.2712843 -0.2712843 -0.1681923 -0.1681923 0.3217950 0.3217950 0.3601456 0.3601456 0.4758449 0.4758449 0.4846373 0.4846373 0.5353013 0.5353013 0.5547995 0.5547995 0.6091773 0.6091773 0.6959771 0.6959771 0.7746933 0.7746933 0.7946719 0.7946719 0.9623680 0.9623680 1.1777537 1.1777537 1.3383444 1.3383444 1.4023946 1.4023946 1.4396045 1.4396045 1.5439476 1.5439476 1.6757630 1.6757630 1.7540282 1.7540282 1.8293704 1.8293704 1.9074751 1.9074751 1.9624685 1.9624685 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22192 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251206 -5.7251206 -3.2464007 -3.2464007 -3.2395271 -3.2395271 -3.2140732 -3.2140732 -1.9864042 -1.9864042 -1.9842440 -1.9842440 -1.9820100 -1.9820100 -1.9818241 -1.9818241 -1.9783313 -1.9783313 -1.9781370 -1.9781370 -1.9771435 -1.9771435 -1.9762266 -1.9762266 -1.9745416 -1.9745416 -1.9731338 -1.9731338 -0.2710437 -0.2710437 -0.1679055 -0.1679055 0.3219513 0.3219513 0.3599446 0.3599446 0.4757684 0.4757684 0.4844682 0.4844682 0.5353512 0.5353512 0.5545320 0.5545320 0.6091403 0.6091403 0.6957039 0.6957039 0.7744900 0.7744900 0.7946760 0.7946760 0.9624056 0.9624056 1.1775193 1.1775193 1.3377370 1.3377370 1.4018373 1.4018373 1.4396136 1.4396136 1.5432602 1.5432602 1.6751102 1.6751102 1.7553384 1.7553384 1.8295330 1.8295330 1.9083060 1.9083060 1.9625654 1.9625654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22247 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251201 -5.7251201 -3.2464079 -3.2464079 -3.2395263 -3.2395263 -3.2140726 -3.2140726 -1.9863997 -1.9863997 -1.9842459 -1.9842459 -1.9820075 -1.9820075 -1.9818222 -1.9818222 -1.9783335 -1.9783335 -1.9781387 -1.9781387 -1.9771430 -1.9771430 -1.9762247 -1.9762247 -1.9745415 -1.9745415 -1.9731335 -1.9731335 -0.2708026 -0.2708026 -0.1676180 -0.1676180 0.3221073 0.3221073 0.3597419 0.3597419 0.4756919 0.4756919 0.4842969 0.4842969 0.5354016 0.5354016 0.5542645 0.5542645 0.6091030 0.6091030 0.6954305 0.6954305 0.7742898 0.7742898 0.7946835 0.7946835 0.9624430 0.9624430 1.1772836 1.1772836 1.3371255 1.3371255 1.4012819 1.4012819 1.4396258 1.4396258 1.5425732 1.5425732 1.6744578 1.6744578 1.7566484 1.7566484 1.8296989 1.8296989 1.9091113 1.9091113 1.9626815 1.9626815 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22302 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251195 -5.7251195 -3.2464159 -3.2464159 -3.2395257 -3.2395257 -3.2140720 -3.2140720 -1.9864070 -1.9864070 -1.9842848 -1.9842848 -1.9820169 -1.9820169 -1.9818330 -1.9818330 -1.9783548 -1.9783548 -1.9781449 -1.9781449 -1.9771438 -1.9771438 -1.9762237 -1.9762237 -1.9745416 -1.9745416 -1.9731402 -1.9731402 -0.2705612 -0.2705612 -0.1673300 -0.1673300 0.3222617 0.3222617 0.3595364 0.3595364 0.4756131 0.4756131 0.4841207 0.4841207 0.5354526 0.5354526 0.5539969 0.5539969 0.6090639 0.6090639 0.6951512 0.6951512 0.7740923 0.7740923 0.7946919 0.7946919 0.9624801 0.9624801 1.1770463 1.1770463 1.3365082 1.3365082 1.4007279 1.4007279 1.4396389 1.4396389 1.5418838 1.5418838 1.6737976 1.6737976 1.7579581 1.7579581 1.8298677 1.8298677 1.9098891 1.9098891 1.9628156 1.9628156 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22357 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251190 -5.7251190 -3.2464232 -3.2464232 -3.2395249 -3.2395249 -3.2140714 -3.2140714 -1.9864025 -1.9864025 -1.9842867 -1.9842867 -1.9820143 -1.9820143 -1.9818312 -1.9818312 -1.9783570 -1.9783570 -1.9781465 -1.9781465 -1.9771433 -1.9771433 -1.9762218 -1.9762218 -1.9745415 -1.9745415 -1.9731399 -1.9731399 -0.2703192 -0.2703192 -0.1670413 -0.1670413 0.3224172 0.3224172 0.3593305 0.3593305 0.4755366 0.4755366 0.4839452 0.4839452 0.5355043 0.5355043 0.5537293 0.5537293 0.6090264 0.6090264 0.6948772 0.6948772 0.7738984 0.7738984 0.7947061 0.7947061 0.9625170 0.9625170 1.1768077 1.1768077 1.3358889 1.3358889 1.4001766 1.4001766 1.4396569 1.4396569 1.5411978 1.5411978 1.6731462 1.6731462 1.7592675 1.7592675 1.8300404 1.8300404 1.9106402 1.9106402 1.9629725 1.9629725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22412 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251184 -5.7251184 -3.2464304 -3.2464304 -3.2395241 -3.2395241 -3.2140707 -3.2140707 -1.9863980 -1.9863980 -1.9842887 -1.9842887 -1.9820118 -1.9820118 -1.9818293 -1.9818293 -1.9783593 -1.9783593 -1.9781482 -1.9781482 -1.9771428 -1.9771428 -1.9762198 -1.9762198 -1.9745414 -1.9745414 -1.9731395 -1.9731395 -0.2700767 -0.2700767 -0.1667520 -0.1667520 0.3225723 0.3225723 0.3591230 0.3591230 0.4754601 0.4754601 0.4837676 0.4837676 0.5355566 0.5355566 0.5534618 0.5534618 0.6089887 0.6089887 0.6946030 0.6946030 0.7737076 0.7737076 0.7947236 0.7947236 0.9625536 0.9625536 1.1765678 1.1765678 1.3352658 1.3352658 1.3996275 1.3996275 1.4396776 1.4396776 1.5405125 1.5405125 1.6724952 1.6724952 1.7605763 1.7605763 1.8302164 1.8302164 1.9113627 1.9113627 1.9631511 1.9631511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22467 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251178 -5.7251178 -3.2464376 -3.2464376 -3.2395233 -3.2395233 -3.2140701 -3.2140701 -1.9863935 -1.9863935 -1.9842906 -1.9842906 -1.9820095 -1.9820095 -1.9818272 -1.9818272 -1.9783615 -1.9783615 -1.9781498 -1.9781498 -1.9771423 -1.9771423 -1.9762179 -1.9762179 -1.9745414 -1.9745414 -1.9731392 -1.9731392 -0.2698338 -0.2698338 -0.1664621 -0.1664621 0.3227271 0.3227271 0.3589138 0.3589138 0.4753835 0.4753835 0.4835879 0.4835879 0.5356095 0.5356095 0.5531944 0.5531944 0.6089510 0.6089510 0.6943287 0.6943287 0.7735198 0.7735198 0.7947445 0.7947445 0.9625900 0.9625900 1.1763264 1.1763264 1.3346389 1.3346389 1.3990803 1.3990803 1.4397008 1.4397008 1.5398278 1.5398278 1.6718448 1.6718448 1.7618846 1.7618846 1.8303959 1.8303959 1.9120558 1.9120558 1.9633521 1.9633521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22522 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251173 -5.7251173 -3.2464449 -3.2464449 -3.2395225 -3.2395225 -3.2140694 -3.2140694 -1.9863890 -1.9863890 -1.9842926 -1.9842926 -1.9820074 -1.9820074 -1.9818248 -1.9818248 -1.9783638 -1.9783638 -1.9781514 -1.9781514 -1.9771418 -1.9771418 -1.9762160 -1.9762160 -1.9745413 -1.9745413 -1.9731388 -1.9731388 -0.2695903 -0.2695903 -0.1661716 -0.1661716 0.3228817 0.3228817 0.3587030 0.3587030 0.4753070 0.4753070 0.4834061 0.4834061 0.5356630 0.5356630 0.5529271 0.5529271 0.6089131 0.6089131 0.6940542 0.6940542 0.7733351 0.7733351 0.7947686 0.7947686 0.9626261 0.9626261 1.1760837 1.1760837 1.3340085 1.3340085 1.3985353 1.3985353 1.4397266 1.4397266 1.5391440 1.5391440 1.6711950 1.6711950 1.7631922 1.7631922 1.8305788 1.8305788 1.9127185 1.9127185 1.9635762 1.9635762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22577 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251167 -5.7251167 -3.2464521 -3.2464521 -3.2395217 -3.2395217 -3.2140688 -3.2140688 -1.9863845 -1.9863845 -1.9842946 -1.9842946 -1.9820055 -1.9820055 -1.9818223 -1.9818223 -1.9783661 -1.9783661 -1.9781531 -1.9781531 -1.9771413 -1.9771413 -1.9762140 -1.9762140 -1.9745412 -1.9745412 -1.9731385 -1.9731385 -0.2693465 -0.2693465 -0.1658804 -0.1658804 0.3230359 0.3230359 0.3584906 0.3584906 0.4752304 0.4752304 0.4832222 0.4832222 0.5357172 0.5357172 0.5526600 0.5526600 0.6088751 0.6088751 0.6937796 0.6937796 0.7731534 0.7731534 0.7947960 0.7947960 0.9626619 0.9626619 1.1758396 1.1758396 1.3333744 1.3333744 1.3979922 1.3979922 1.4397547 1.4397547 1.5384610 1.5384610 1.6705457 1.6705457 1.7644990 1.7644990 1.8307653 1.8307653 1.9133501 1.9133501 1.9638240 1.9638240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22632 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251161 -5.7251161 -3.2464594 -3.2464594 -3.2395210 -3.2395210 -3.2140681 -3.2140681 -1.9863800 -1.9863800 -1.9842965 -1.9842965 -1.9820038 -1.9820038 -1.9818196 -1.9818196 -1.9783683 -1.9783683 -1.9781547 -1.9781547 -1.9771408 -1.9771408 -1.9762121 -1.9762121 -1.9745411 -1.9745411 -1.9731381 -1.9731381 -0.2691021 -0.2691021 -0.1655887 -0.1655887 0.3231898 0.3231898 0.3582765 0.3582765 0.4751537 0.4751537 0.4830362 0.4830362 0.5357719 0.5357719 0.5523930 0.5523930 0.6088370 0.6088370 0.6935050 0.6935050 0.7729746 0.7729746 0.7948267 0.7948267 0.9626975 0.9626975 1.1755941 1.1755941 1.3327370 1.3327370 1.3974512 1.3974512 1.4397850 1.4397850 1.5377789 1.5377789 1.6698970 1.6698970 1.7658049 1.7658049 1.8309553 1.8309553 1.9139498 1.9139498 1.9640961 1.9640961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22687 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251156 -5.7251156 -3.2464666 -3.2464666 -3.2395202 -3.2395202 -3.2140675 -3.2140675 -1.9863755 -1.9863755 -1.9842985 -1.9842985 -1.9820022 -1.9820022 -1.9818167 -1.9818167 -1.9783706 -1.9783706 -1.9781563 -1.9781563 -1.9771403 -1.9771403 -1.9762101 -1.9762101 -1.9745410 -1.9745410 -1.9731377 -1.9731377 -0.2688573 -0.2688573 -0.1652963 -0.1652963 0.3233433 0.3233433 0.3580608 0.3580608 0.4750769 0.4750769 0.4828482 0.4828482 0.5358272 0.5358272 0.5521262 0.5521262 0.6087989 0.6087989 0.6932303 0.6932303 0.7727988 0.7727988 0.7948605 0.7948605 0.9627328 0.9627328 1.1753472 1.1753472 1.3320961 1.3320961 1.3969123 1.3969123 1.4398174 1.4398174 1.5370979 1.5370979 1.6692489 1.6692489 1.7671097 1.7671097 1.8311490 1.8311490 1.9145170 1.9145170 1.9643929 1.9643929 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22742 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251150 -5.7251150 -3.2464729 -3.2464729 -3.2395194 -3.2395194 -3.2140667 -3.2140667 -1.9863555 -1.9863555 -1.9842922 -1.9842922 -1.9819876 -1.9819876 -1.9817931 -1.9817931 -1.9783684 -1.9783684 -1.9781445 -1.9781445 -1.9771396 -1.9771396 -1.9762061 -1.9762061 -1.9745407 -1.9745407 -1.9731356 -1.9731356 -0.2686119 -0.2686119 -0.1650032 -0.1650032 0.3234971 0.3234971 0.3578438 0.3578438 0.4750006 0.4750006 0.4826622 0.4826622 0.5358834 0.5358834 0.5518608 0.5518608 0.6087641 0.6087641 0.6929608 0.6929608 0.7726271 0.7726271 0.7948979 0.7948979 0.9627683 0.9627683 1.1750991 1.1750991 1.3314532 1.3314532 1.3963760 1.3963760 1.4398547 1.4398547 1.5364198 1.5364198 1.6686026 1.6686026 1.7684181 1.7684181 1.8313464 1.8313464 1.9150536 1.9150536 1.9647177 1.9647177 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22797 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251144 -5.7251144 -3.2464801 -3.2464801 -3.2395186 -3.2395186 -3.2140661 -3.2140661 -1.9863511 -1.9863511 -1.9842942 -1.9842942 -1.9819870 -1.9819870 -1.9817893 -1.9817893 -1.9783707 -1.9783707 -1.9781462 -1.9781462 -1.9771391 -1.9771391 -1.9762042 -1.9762042 -1.9745406 -1.9745406 -1.9731352 -1.9731352 -0.2683661 -0.2683661 -0.1647096 -0.1647096 0.3236500 0.3236500 0.3576248 0.3576248 0.4749236 0.4749236 0.4824699 0.4824699 0.5359399 0.5359399 0.5515945 0.5515945 0.6087258 0.6087258 0.6926862 0.6926862 0.7724570 0.7724570 0.7949381 0.7949381 0.9628031 0.9628031 1.1748495 1.1748495 1.3308058 1.3308058 1.3958411 1.3958411 1.4398910 1.4398910 1.5357411 1.5357411 1.6679558 1.6679558 1.7697204 1.7697204 1.8315474 1.8315474 1.9155542 1.9155542 1.9650651 1.9650651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22852 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251138 -5.7251138 -3.2464871 -3.2464871 -3.2395175 -3.2395175 -3.2140653 -3.2140653 -1.9863463 -1.9863463 -1.9842605 -1.9842605 -1.9819770 -1.9819770 -1.9817766 -1.9817766 -1.9783678 -1.9783678 -1.9781351 -1.9781351 -1.9771132 -1.9771132 -1.9762021 -1.9762021 -1.9745258 -1.9745258 -1.9731316 -1.9731316 -0.2681199 -0.2681199 -0.1644154 -0.1644154 0.3238031 0.3238031 0.3574051 0.3574051 0.4748485 0.4748485 0.4822758 0.4822758 0.5359984 0.5359984 0.5513284 0.5513284 0.6086877 0.6086877 0.6924137 0.6924137 0.7722903 0.7722903 0.7949883 0.7949883 0.9628376 0.9628376 1.1745987 1.1745987 1.3301555 1.3301555 1.3953092 1.3953092 1.4399294 1.4399294 1.5350641 1.5350641 1.6673105 1.6673105 1.7710230 1.7710230 1.8317523 1.8317523 1.9160224 1.9160224 1.9654416 1.9654416 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22907 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251132 -5.7251132 -3.2464944 -3.2464944 -3.2395167 -3.2395167 -3.2140647 -3.2140647 -1.9863418 -1.9863418 -1.9842625 -1.9842625 -1.9819763 -1.9819763 -1.9817729 -1.9817729 -1.9783701 -1.9783701 -1.9781368 -1.9781368 -1.9771128 -1.9771128 -1.9762002 -1.9762002 -1.9745257 -1.9745257 -1.9731312 -1.9731312 -0.2678732 -0.2678732 -0.1641206 -0.1641206 0.3239552 0.3239552 0.3571828 0.3571828 0.4747713 0.4747713 0.4820794 0.4820794 0.5360561 0.5360561 0.5510627 0.5510627 0.6086492 0.6086492 0.6921393 0.6921393 0.7721259 0.7721259 0.7950348 0.7950348 0.9628717 0.9628717 1.1743465 1.1743465 1.3295020 1.3295020 1.3947784 1.3947784 1.4399690 1.4399690 1.5343881 1.5343881 1.6666651 1.6666651 1.7723224 1.7723224 1.8319610 1.8319610 1.9164551 1.9164551 1.9658400 1.9658400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22963 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251127 -5.7251127 -3.2465017 -3.2465017 -3.2395159 -3.2395159 -3.2140640 -3.2140640 -1.9863373 -1.9863373 -1.9842645 -1.9842645 -1.9819758 -1.9819758 -1.9817690 -1.9817690 -1.9783723 -1.9783723 -1.9781385 -1.9781385 -1.9771123 -1.9771123 -1.9761982 -1.9761982 -1.9745256 -1.9745256 -1.9731309 -1.9731309 -0.2676261 -0.2676261 -0.1638251 -0.1638251 0.3241069 0.3241069 0.3569588 0.3569588 0.4746940 0.4746940 0.4818809 0.4818809 0.5361143 0.5361143 0.5507973 0.5507973 0.6086108 0.6086108 0.6918651 0.6918651 0.7719643 0.7719643 0.7950845 0.7950845 0.9629055 0.9629055 1.1740929 1.1740929 1.3288455 1.3288455 1.3942495 1.3942495 1.4400100 1.4400100 1.5337135 1.5337135 1.6660204 1.6660204 1.7736200 1.7736200 1.8321736 1.8321736 1.9168536 1.9168536 1.9662637 1.9662637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23018 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251121 -5.7251121 -3.2465090 -3.2465090 -3.2395151 -3.2395151 -3.2140634 -3.2140634 -1.9863329 -1.9863329 -1.9842666 -1.9842666 -1.9819754 -1.9819754 -1.9817650 -1.9817650 -1.9783746 -1.9783746 -1.9781402 -1.9781402 -1.9771119 -1.9771119 -1.9761962 -1.9761962 -1.9745256 -1.9745256 -1.9731306 -1.9731306 -0.2673785 -0.2673785 -0.1635291 -0.1635291 0.3242583 0.3242583 0.3567332 0.3567332 0.4746165 0.4746165 0.4816804 0.4816804 0.5361732 0.5361732 0.5505323 0.5505323 0.6085722 0.6085722 0.6915910 0.6915910 0.7718055 0.7718055 0.7951373 0.7951373 0.9629390 0.9629390 1.1738381 1.1738381 1.3281860 1.3281860 1.3937227 1.3937227 1.4400524 1.4400524 1.5330406 1.5330406 1.6653764 1.6653764 1.7749157 1.7749157 1.8323903 1.8323903 1.9172180 1.9172180 1.9667125 1.9667125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23073 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251115 -5.7251115 -3.2465162 -3.2465162 -3.2395143 -3.2395143 -3.2140627 -3.2140627 -1.9863284 -1.9863284 -1.9842686 -1.9842686 -1.9819752 -1.9819752 -1.9817609 -1.9817609 -1.9783769 -1.9783769 -1.9781419 -1.9781419 -1.9771114 -1.9771114 -1.9761943 -1.9761943 -1.9745255 -1.9745255 -1.9731302 -1.9731302 -0.2671305 -0.2671305 -0.1632325 -0.1632325 0.3244092 0.3244092 0.3565059 0.3565059 0.4745389 0.4745389 0.4814779 0.4814779 0.5362326 0.5362326 0.5502677 0.5502677 0.6085336 0.6085336 0.6913172 0.6913172 0.7716495 0.7716495 0.7951931 0.7951931 0.9629722 0.9629722 1.1735819 1.1735819 1.3275237 1.3275237 1.3931979 1.3931979 1.4400960 1.4400960 1.5323693 1.5323693 1.6647332 1.6647332 1.7762095 1.7762095 1.8326110 1.8326110 1.9175485 1.9175485 1.9671861 1.9671861 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23128 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251110 -5.7251110 -3.2465235 -3.2465235 -3.2395136 -3.2395136 -3.2140621 -3.2140621 -1.9863239 -1.9863239 -1.9842706 -1.9842706 -1.9819751 -1.9819751 -1.9817567 -1.9817567 -1.9783792 -1.9783792 -1.9781436 -1.9781436 -1.9771110 -1.9771110 -1.9761923 -1.9761923 -1.9745254 -1.9745254 -1.9731299 -1.9731299 -0.2668820 -0.2668820 -0.1629352 -0.1629352 0.3245597 0.3245597 0.3562769 0.3562769 0.4744611 0.4744611 0.4812733 0.4812733 0.5362926 0.5362926 0.5500036 0.5500036 0.6084950 0.6084950 0.6910437 0.6910437 0.7714961 0.7714961 0.7952520 0.7952520 0.9630051 0.9630051 1.1733244 1.1733244 1.3268587 1.3268587 1.3926751 1.3926751 1.4401407 1.4401407 1.5316998 1.5316998 1.6640908 1.6640908 1.7775010 1.7775010 1.8328360 1.8328360 1.9178452 1.9178452 1.9676841 1.9676841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23183 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251104 -5.7251104 -3.2465308 -3.2465308 -3.2395128 -3.2395128 -3.2140614 -3.2140614 -1.9863195 -1.9863195 -1.9842727 -1.9842727 -1.9819751 -1.9819751 -1.9817523 -1.9817523 -1.9783815 -1.9783815 -1.9781453 -1.9781453 -1.9771106 -1.9771106 -1.9761903 -1.9761903 -1.9745254 -1.9745254 -1.9731295 -1.9731295 -0.2666330 -0.2666330 -0.1626374 -0.1626374 0.3247098 0.3247098 0.3560463 0.3560463 0.4743831 0.4743831 0.4810667 0.4810667 0.5363532 0.5363532 0.5497399 0.5497399 0.6084564 0.6084564 0.6907704 0.6907704 0.7713454 0.7713454 0.7953139 0.7953139 0.9630376 0.9630376 1.1730656 1.1730656 1.3261909 1.3261909 1.3921543 1.3921543 1.4401863 1.4401863 1.5310321 1.5310321 1.6634491 1.6634491 1.7787902 1.7787902 1.8330652 1.8330652 1.9181086 1.9181086 1.9682057 1.9682057 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23238 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251098 -5.7251098 -3.2465381 -3.2465381 -3.2395120 -3.2395120 -3.2140608 -3.2140608 -1.9863150 -1.9863150 -1.9842747 -1.9842747 -1.9819752 -1.9819752 -1.9817478 -1.9817478 -1.9783837 -1.9783837 -1.9781470 -1.9781470 -1.9771101 -1.9771101 -1.9761884 -1.9761884 -1.9745253 -1.9745253 -1.9731292 -1.9731292 -0.2663836 -0.2663836 -0.1623389 -0.1623389 0.3248594 0.3248594 0.3558141 0.3558141 0.4743049 0.4743049 0.4808581 0.4808581 0.5364144 0.5364144 0.5494767 0.5494767 0.6084178 0.6084178 0.6904975 0.6904975 0.7711974 0.7711974 0.7953788 0.7953788 0.9630698 0.9630698 1.1728056 1.1728056 1.3255206 1.3255206 1.3916355 1.3916355 1.4402327 1.4402327 1.5303664 1.5303664 1.6628083 1.6628083 1.7800769 1.7800769 1.8332989 1.8332989 1.9183391 1.9183391 1.9687504 1.9687504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23293 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251093 -5.7251093 -3.2465454 -3.2465454 -3.2395112 -3.2395112 -3.2140601 -3.2140601 -1.9863105 -1.9863105 -1.9842767 -1.9842767 -1.9819754 -1.9819754 -1.9817432 -1.9817432 -1.9783860 -1.9783860 -1.9781487 -1.9781487 -1.9771097 -1.9771097 -1.9761864 -1.9761864 -1.9745252 -1.9745252 -1.9731288 -1.9731288 -0.2661338 -0.2661338 -0.1620399 -0.1620399 0.3250086 0.3250086 0.3555801 0.3555801 0.4742265 0.4742265 0.4806475 0.4806475 0.5364761 0.5364761 0.5492140 0.5492140 0.6083791 0.6083791 0.6902249 0.6902249 0.7710520 0.7710520 0.7954468 0.7954468 0.9631016 0.9631016 1.1725442 1.1725442 1.3248477 1.3248477 1.3911187 1.3911187 1.4402798 1.4402798 1.5297028 1.5297028 1.6621683 1.6621683 1.7813609 1.7813609 1.8335371 1.8335371 1.9185373 1.9185373 1.9693173 1.9693173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23348 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251087 -5.7251087 -3.2465527 -3.2465527 -3.2395104 -3.2395104 -3.2140594 -3.2140594 -1.9863060 -1.9863060 -1.9842788 -1.9842788 -1.9819757 -1.9819757 -1.9817385 -1.9817385 -1.9783883 -1.9783883 -1.9781503 -1.9781503 -1.9771092 -1.9771092 -1.9761844 -1.9761844 -1.9745251 -1.9745251 -1.9731285 -1.9731285 -0.2658835 -0.2658835 -0.1617402 -0.1617402 0.3251574 0.3251574 0.3553445 0.3553445 0.4741479 0.4741479 0.4804349 0.4804349 0.5365383 0.5365383 0.5489519 0.5489519 0.6083405 0.6083405 0.6899527 0.6899527 0.7709092 0.7709092 0.7955177 0.7955177 0.9631331 0.9631331 1.1722816 1.1722816 1.3241723 1.3241723 1.3906038 1.3906038 1.4403274 1.4403274 1.5290413 1.5290413 1.6615291 1.6615291 1.7826419 1.7826419 1.8337800 1.8337800 1.9187039 1.9187039 1.9699055 1.9699055 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23403 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251081 -5.7251081 -3.2465600 -3.2465600 -3.2395096 -3.2395096 -3.2140588 -3.2140588 -1.9863016 -1.9863016 -1.9842808 -1.9842808 -1.9819761 -1.9819761 -1.9817337 -1.9817337 -1.9783906 -1.9783906 -1.9781520 -1.9781520 -1.9771088 -1.9771088 -1.9761824 -1.9761824 -1.9745251 -1.9745251 -1.9731281 -1.9731281 -0.2656327 -0.2656327 -0.1614400 -0.1614400 0.3253056 0.3253056 0.3551072 0.3551072 0.4740691 0.4740691 0.4802203 0.4802203 0.5366011 0.5366011 0.5486904 0.5486904 0.6083018 0.6083018 0.6896809 0.6896809 0.7707690 0.7707690 0.7955915 0.7955915 0.9631643 0.9631643 1.1720178 1.1720178 1.3234945 1.3234945 1.3900910 1.3900910 1.4403755 1.4403755 1.5283821 1.5283821 1.6608908 1.6608908 1.7839199 1.7839199 1.8340276 1.8340276 1.9188395 1.9188395 1.9705140 1.9705140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23458 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251075 -5.7251075 -3.2465673 -3.2465673 -3.2395088 -3.2395088 -3.2140581 -3.2140581 -1.9862971 -1.9862971 -1.9842828 -1.9842828 -1.9819766 -1.9819766 -1.9817288 -1.9817288 -1.9783929 -1.9783929 -1.9781537 -1.9781537 -1.9771084 -1.9771084 -1.9761804 -1.9761804 -1.9745250 -1.9745250 -1.9731277 -1.9731277 -0.2653815 -0.2653815 -0.1611391 -0.1611391 0.3254534 0.3254534 0.3548682 0.3548682 0.4739900 0.4739900 0.4800038 0.4800038 0.5366645 0.5366645 0.5484295 0.5484295 0.6082632 0.6082632 0.6894096 0.6894096 0.7706313 0.7706313 0.7956683 0.7956683 0.9631951 0.9631951 1.1717527 1.1717527 1.3228144 1.3228144 1.3895801 1.3895801 1.4404237 1.4404237 1.5277253 1.5277253 1.6602534 1.6602534 1.7851945 1.7851945 1.8342802 1.8342802 1.9189449 1.9189449 1.9711419 1.9711419 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23513 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251070 -5.7251070 -3.2465746 -3.2465746 -3.2395080 -3.2395080 -3.2140575 -3.2140575 -1.9862926 -1.9862926 -1.9842849 -1.9842849 -1.9819772 -1.9819772 -1.9817239 -1.9817239 -1.9783951 -1.9783951 -1.9781554 -1.9781554 -1.9771079 -1.9771079 -1.9761784 -1.9761784 -1.9745249 -1.9745249 -1.9731274 -1.9731274 -0.2651299 -0.2651299 -0.1608377 -0.1608377 0.3256007 0.3256007 0.3546276 0.3546276 0.4739106 0.4739106 0.4797853 0.4797853 0.5367284 0.5367284 0.5481693 0.5481693 0.6082245 0.6082245 0.6891388 0.6891388 0.7704961 0.7704961 0.7957480 0.7957480 0.9632255 0.9632255 1.1714864 1.1714864 1.3221320 1.3221320 1.3890712 1.3890712 1.4404721 1.4404721 1.5270710 1.5270710 1.6596169 1.6596169 1.7864656 1.7864656 1.8345380 1.8345380 1.9190211 1.9190211 1.9717879 1.9717879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23568 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251064 -5.7251064 -3.2465819 -3.2465819 -3.2395072 -3.2395072 -3.2140568 -3.2140568 -1.9862881 -1.9862881 -1.9842869 -1.9842869 -1.9819778 -1.9819778 -1.9817188 -1.9817188 -1.9783974 -1.9783974 -1.9781571 -1.9781571 -1.9771075 -1.9771075 -1.9761765 -1.9761765 -1.9745248 -1.9745248 -1.9731270 -1.9731270 -0.2648778 -0.2648778 -0.1605356 -0.1605356 0.3257475 0.3257475 0.3543853 0.3543853 0.4738310 0.4738310 0.4795649 0.4795649 0.5367928 0.5367928 0.5479097 0.5479097 0.6081859 0.6081859 0.6888686 0.6888686 0.7703634 0.7703634 0.7958305 0.7958305 0.9632555 0.9632555 1.1712189 1.1712189 1.3214474 1.3214474 1.3885642 1.3885642 1.4405205 1.4405205 1.5264192 1.5264192 1.6589813 1.6589813 1.7877329 1.7877329 1.8348010 1.8348010 1.9190689 1.9190689 1.9724510 1.9724510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23623 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251058 -5.7251058 -3.2465892 -3.2465892 -3.2395064 -3.2395064 -3.2140562 -3.2140562 -1.9862837 -1.9862837 -1.9842889 -1.9842889 -1.9819785 -1.9819785 -1.9817137 -1.9817137 -1.9783997 -1.9783997 -1.9781588 -1.9781588 -1.9771070 -1.9771070 -1.9761745 -1.9761745 -1.9745248 -1.9745248 -1.9731267 -1.9731267 -0.2646252 -0.2646252 -0.1602330 -0.1602330 0.3258938 0.3258938 0.3541413 0.3541413 0.4737511 0.4737511 0.4793425 0.4793425 0.5368578 0.5368578 0.5476508 0.5476508 0.6081473 0.6081473 0.6885988 0.6885988 0.7702332 0.7702332 0.7959160 0.7959160 0.9632852 0.9632852 1.1709501 1.1709501 1.3207606 1.3207606 1.3880592 1.3880592 1.4405687 1.4405687 1.5257702 1.5257702 1.6583467 1.6583467 1.7889961 1.7889961 1.8350695 1.8350695 1.9190891 1.9190891 1.9731301 1.9731301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23678 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251053 -5.7251053 -3.2465965 -3.2465965 -3.2395057 -3.2395057 -3.2140555 -3.2140555 -1.9862792 -1.9862792 -1.9842910 -1.9842910 -1.9819793 -1.9819793 -1.9817085 -1.9817085 -1.9784020 -1.9784020 -1.9781604 -1.9781604 -1.9771066 -1.9771066 -1.9761725 -1.9761725 -1.9745247 -1.9745247 -1.9731263 -1.9731263 -0.2643723 -0.2643723 -0.1599297 -0.1599297 0.3260395 0.3260395 0.3538956 0.3538956 0.4736709 0.4736709 0.4791182 0.4791182 0.5369233 0.5369233 0.5473927 0.5473927 0.6081088 0.6081088 0.6883297 0.6883297 0.7701054 0.7701054 0.7960043 0.7960043 0.9633145 0.9633145 1.1706802 1.1706802 1.3200717 1.3200717 1.3875561 1.3875561 1.4406165 1.4406165 1.5251240 1.5251240 1.6577130 1.6577130 1.7902549 1.7902549 1.8353437 1.8353437 1.9190827 1.9190827 1.9738238 1.9738238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23733 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251047 -5.7251047 -3.2466038 -3.2466038 -3.2395049 -3.2395049 -3.2140549 -3.2140549 -1.9862747 -1.9862747 -1.9842930 -1.9842930 -1.9819802 -1.9819802 -1.9817033 -1.9817033 -1.9784042 -1.9784042 -1.9781621 -1.9781621 -1.9771061 -1.9771061 -1.9761705 -1.9761705 -1.9745246 -1.9745246 -1.9731260 -1.9731260 -0.2641188 -0.2641188 -0.1596259 -0.1596259 0.3261847 0.3261847 0.3536483 0.3536483 0.4735904 0.4735904 0.4788920 0.4788920 0.5369893 0.5369893 0.5471353 0.5471353 0.6080703 0.6080703 0.6880612 0.6880612 0.7699800 0.7699800 0.7960954 0.7960954 0.9633433 0.9633433 1.1704091 1.1704091 1.3193808 1.3193808 1.3870550 1.3870550 1.4406639 1.4406639 1.5244808 1.5244808 1.6570803 1.6570803 1.7915092 1.7915092 1.8356238 1.8356238 1.9190507 1.9190507 1.9745310 1.9745310 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23789 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251041 -5.7251041 -3.2466111 -3.2466111 -3.2395041 -3.2395041 -3.2140542 -3.2140542 -1.9862702 -1.9862702 -1.9842950 -1.9842950 -1.9819811 -1.9819811 -1.9816980 -1.9816980 -1.9784065 -1.9784065 -1.9781638 -1.9781638 -1.9771057 -1.9771057 -1.9761685 -1.9761685 -1.9745245 -1.9745245 -1.9731256 -1.9731256 -0.2638650 -0.2638650 -0.1593215 -0.1593215 0.3263294 0.3263294 0.3533993 0.3533993 0.4735096 0.4735096 0.4786639 0.4786639 0.5370559 0.5370559 0.5468788 0.5468788 0.6080318 0.6080318 0.6877933 0.6877933 0.7698570 0.7698570 0.7961893 0.7961893 0.9633718 0.9633718 1.1701368 1.1701368 1.3186879 1.3186879 1.3865558 1.3865558 1.4407107 1.4407107 1.5238407 1.5238407 1.6564486 1.6564486 1.7927586 1.7927586 1.8359101 1.8359101 1.9189940 1.9189940 1.9752505 1.9752505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23844 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251036 -5.7251036 -3.2466184 -3.2466184 -3.2395033 -3.2395033 -3.2140535 -3.2140535 -1.9862658 -1.9862658 -1.9842970 -1.9842970 -1.9819820 -1.9819820 -1.9816926 -1.9816926 -1.9784088 -1.9784088 -1.9781655 -1.9781655 -1.9771052 -1.9771052 -1.9761665 -1.9761665 -1.9745245 -1.9745245 -1.9731252 -1.9731252 -0.2636107 -0.2636107 -0.1590164 -0.1590164 0.3264735 0.3264735 0.3531486 0.3531486 0.4734284 0.4734284 0.4784339 0.4784339 0.5371229 0.5371229 0.5466230 0.5466230 0.6079934 0.6079934 0.6875261 0.6875261 0.7697363 0.7697363 0.7962860 0.7962860 0.9633999 0.9633999 1.1698633 1.1698633 1.3179931 1.3179931 1.3860585 1.3860585 1.4407566 1.4407566 1.5232038 1.5232038 1.6558179 1.6558179 1.7940027 1.7940027 1.8362027 1.8362027 1.9189135 1.9189135 1.9759810 1.9759810 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23899 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251030 -5.7251030 -3.2466257 -3.2466257 -3.2395025 -3.2395025 -3.2140529 -3.2140529 -1.9862613 -1.9862613 -1.9842991 -1.9842991 -1.9819830 -1.9819830 -1.9816872 -1.9816872 -1.9784111 -1.9784111 -1.9781672 -1.9781672 -1.9771048 -1.9771048 -1.9761645 -1.9761645 -1.9745244 -1.9745244 -1.9731249 -1.9731249 -0.2633560 -0.2633560 -0.1587108 -0.1587108 0.3266170 0.3266170 0.3528962 0.3528962 0.4733469 0.4733469 0.4782020 0.4782020 0.5371905 0.5371905 0.5463681 0.5463681 0.6079551 0.6079551 0.6872596 0.6872596 0.7696180 0.7696180 0.7963854 0.7963854 0.9634276 0.9634276 1.1695887 1.1695887 1.3172965 1.3172965 1.3855631 1.3855631 1.4408017 1.4408017 1.5225702 1.5225702 1.6551883 1.6551883 1.7952412 1.7952412 1.8365021 1.8365021 1.9188102 1.9188102 1.9767213 1.9767213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23954 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251024 -5.7251024 -3.2466330 -3.2466330 -3.2395017 -3.2395017 -3.2140522 -3.2140522 -1.9862568 -1.9862568 -1.9843011 -1.9843011 -1.9819841 -1.9819841 -1.9816817 -1.9816817 -1.9784134 -1.9784134 -1.9781689 -1.9781689 -1.9771043 -1.9771043 -1.9761625 -1.9761625 -1.9745243 -1.9745243 -1.9731245 -1.9731245 -0.2631008 -0.2631008 -0.1584046 -0.1584046 0.3267599 0.3267599 0.3526421 0.3526421 0.4732651 0.4732651 0.4779683 0.4779683 0.5372586 0.5372586 0.5461141 0.5461141 0.6079168 0.6079168 0.6869938 0.6869938 0.7695019 0.7695019 0.7964876 0.7964876 0.9634548 0.9634548 1.1693129 1.1693129 1.3165980 1.3165980 1.3850697 1.3850697 1.4408456 1.4408456 1.5219400 1.5219400 1.6545597 1.6545597 1.7964738 1.7964738 1.8368084 1.8368084 1.9186850 1.9186850 1.9774703 1.9774703 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24009 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251018 -5.7251018 -3.2466404 -3.2466404 -3.2395009 -3.2395009 -3.2140516 -3.2140516 -1.9862523 -1.9862523 -1.9843031 -1.9843031 -1.9819852 -1.9819852 -1.9816762 -1.9816762 -1.9784156 -1.9784156 -1.9781705 -1.9781705 -1.9771039 -1.9771039 -1.9761604 -1.9761604 -1.9745242 -1.9745242 -1.9731242 -1.9731242 -0.2628452 -0.2628452 -0.1580978 -0.1580978 0.3269022 0.3269022 0.3523863 0.3523863 0.4731829 0.4731829 0.4777328 0.4777328 0.5373272 0.5373272 0.5458610 0.5458610 0.6078786 0.6078786 0.6867288 0.6867288 0.7693882 0.7693882 0.7965925 0.7965925 0.9634816 0.9634816 1.1690360 1.1690360 1.3158979 1.3158979 1.3845781 1.3845781 1.4408883 1.4408883 1.5213135 1.5213135 1.6539322 1.6539322 1.7977000 1.7977000 1.8371220 1.8371220 1.9185387 1.9185387 1.9782267 1.9782267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24064 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251013 -5.7251013 -3.2466477 -3.2466477 -3.2395001 -3.2395001 -3.2140509 -3.2140509 -1.9862479 -1.9862479 -1.9843051 -1.9843051 -1.9819863 -1.9819863 -1.9816707 -1.9816707 -1.9784179 -1.9784179 -1.9781722 -1.9781722 -1.9771034 -1.9771034 -1.9761584 -1.9761584 -1.9745242 -1.9745242 -1.9731238 -1.9731238 -0.2625892 -0.2625892 -0.1577905 -0.1577905 0.3270439 0.3270439 0.3521289 0.3521289 0.4731003 0.4731003 0.4774954 0.4774954 0.5373962 0.5373962 0.5456089 0.5456089 0.6078405 0.6078405 0.6864646 0.6864646 0.7692767 0.7692767 0.7967001 0.7967001 0.9635080 0.9635080 1.1687580 1.1687580 1.3151960 1.3151960 1.3840885 1.3840885 1.4409295 1.4409295 1.5206907 1.5206907 1.6533057 1.6533057 1.7989195 1.7989195 1.8374433 1.8374433 1.9183723 1.9183723 1.9789894 1.9789894 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24119 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251007 -5.7251007 -3.2466550 -3.2466550 -3.2394993 -3.2394993 -3.2140502 -3.2140502 -1.9862434 -1.9862434 -1.9843072 -1.9843072 -1.9819875 -1.9819875 -1.9816651 -1.9816651 -1.9784202 -1.9784202 -1.9781739 -1.9781739 -1.9771030 -1.9771030 -1.9761564 -1.9761564 -1.9745241 -1.9745241 -1.9731234 -1.9731234 -0.2623327 -0.2623327 -0.1574825 -0.1574825 0.3271850 0.3271850 0.3518698 0.3518698 0.4730173 0.4730173 0.4772563 0.4772563 0.5374658 0.5374658 0.5453577 0.5453577 0.6078025 0.6078025 0.6862012 0.6862012 0.7691674 0.7691674 0.7968104 0.7968104 0.9635340 0.9635340 1.1684790 1.1684790 1.3144925 1.3144925 1.3836007 1.3836007 1.4409691 1.4409691 1.5200718 1.5200718 1.6526804 1.6526804 1.8001317 1.8001317 1.8377727 1.8377727 1.9181866 1.9181866 1.9797573 1.9797573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24174 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251001 -5.7251001 -3.2466623 -3.2466623 -3.2394985 -3.2394985 -3.2140496 -3.2140496 -1.9862389 -1.9862389 -1.9843092 -1.9843092 -1.9819887 -1.9819887 -1.9816595 -1.9816595 -1.9784225 -1.9784225 -1.9781756 -1.9781756 -1.9771025 -1.9771025 -1.9761544 -1.9761544 -1.9745240 -1.9745240 -1.9731231 -1.9731231 -0.2620758 -0.2620758 -0.1571740 -0.1571740 0.3273254 0.3273254 0.3516090 0.3516090 0.4729339 0.4729339 0.4770153 0.4770153 0.5375359 0.5375359 0.5451075 0.5451075 0.6077645 0.6077645 0.6859386 0.6859386 0.7690603 0.7690603 0.7969233 0.7969233 0.9635595 0.9635595 1.1681988 1.1681988 1.3137874 1.3137874 1.3831147 1.3831147 1.4410070 1.4410070 1.5194569 1.5194569 1.6520562 1.6520562 1.8013364 1.8013364 1.8381104 1.8381104 1.9179824 1.9179824 1.9805292 1.9805292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24229 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250996 -5.7250996 -3.2466696 -3.2466696 -3.2394977 -3.2394977 -3.2140489 -3.2140489 -1.9862344 -1.9862344 -1.9843112 -1.9843112 -1.9819899 -1.9819899 -1.9816538 -1.9816538 -1.9784247 -1.9784247 -1.9781773 -1.9781773 -1.9771021 -1.9771021 -1.9761524 -1.9761524 -1.9745239 -1.9745239 -1.9731227 -1.9731227 -0.2618185 -0.2618185 -0.1568648 -0.1568648 0.3274652 0.3274652 0.3513465 0.3513465 0.4728500 0.4728500 0.4767726 0.4767726 0.5376064 0.5376064 0.5448583 0.5448583 0.6077266 0.6077266 0.6856770 0.6856770 0.7689553 0.7689553 0.7970389 0.7970389 0.9635845 0.9635845 1.1679175 1.1679175 1.3130808 1.3130808 1.3826307 1.3826307 1.4410430 1.4410430 1.5188462 1.5188462 1.6514331 1.6514331 1.8025328 1.8025328 1.8384570 1.8384570 1.9177605 1.9177605 1.9813042 1.9813042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24284 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250990 -5.7250990 -3.2466770 -3.2466770 -3.2394969 -3.2394969 -3.2140483 -3.2140483 -1.9862300 -1.9862300 -1.9843132 -1.9843132 -1.9819912 -1.9819912 -1.9816481 -1.9816481 -1.9784270 -1.9784270 -1.9781789 -1.9781789 -1.9771016 -1.9771016 -1.9761504 -1.9761504 -1.9745238 -1.9745238 -1.9731223 -1.9731223 -0.2615608 -0.2615608 -0.1565551 -0.1565551 0.3276043 0.3276043 0.3510823 0.3510823 0.4727658 0.4727658 0.4765281 0.4765281 0.5376774 0.5376774 0.5446102 0.5446102 0.6076889 0.6076889 0.6854162 0.6854162 0.7688525 0.7688525 0.7971571 0.7971571 0.9636091 0.9636091 1.1676352 1.1676352 1.3123727 1.3123727 1.3821485 1.3821485 1.4410768 1.4410768 1.5182398 1.5182398 1.6508112 1.6508112 1.8037205 1.8037205 1.8388130 1.8388130 1.9175216 1.9175216 1.9820811 1.9820811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24339 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250984 -5.7250984 -3.2466843 -3.2466843 -3.2394962 -3.2394962 -3.2140476 -3.2140476 -1.9862255 -1.9862255 -1.9843153 -1.9843153 -1.9819925 -1.9819925 -1.9816424 -1.9816424 -1.9784293 -1.9784293 -1.9781806 -1.9781806 -1.9771012 -1.9771012 -1.9761483 -1.9761483 -1.9745237 -1.9745237 -1.9731220 -1.9731220 -0.2613026 -0.2613026 -0.1562448 -0.1562448 0.3277428 0.3277428 0.3508164 0.3508164 0.4726811 0.4726811 0.4762819 0.4762819 0.5377489 0.5377489 0.5443632 0.5443632 0.6076512 0.6076512 0.6851563 0.6851563 0.7687519 0.7687519 0.7972779 0.7972779 0.9636332 0.9636332 1.1673518 1.1673518 1.3116631 1.3116631 1.3816681 1.3816681 1.4411084 1.4411084 1.5176378 1.5176378 1.6501905 1.6501905 1.8048990 1.8048990 1.8391788 1.8391788 1.9172665 1.9172665 1.9828590 1.9828590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24394 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250978 -5.7250978 -3.2466914 -3.2466914 -3.2394944 -3.2394944 -3.2140467 -3.2140467 -1.9862186 -1.9862186 -1.9843037 -1.9843037 -1.9819898 -1.9819898 -1.9816246 -1.9816246 -1.9784309 -1.9784309 -1.9781770 -1.9781770 -1.9770693 -1.9770693 -1.9761459 -1.9761459 -1.9745226 -1.9745226 -1.9731136 -1.9731136 -0.2610440 -0.2610440 -0.1559340 -0.1559340 0.3278808 0.3278808 0.3505498 0.3505498 0.4725968 0.4725968 0.4760369 0.4760369 0.5378251 0.5378251 0.5441174 0.5441174 0.6076144 0.6076144 0.6848975 0.6848975 0.7686563 0.7686563 0.7974029 0.7974029 0.9636574 0.9636574 1.1670679 1.1670679 1.3109530 1.3109530 1.3811907 1.3811907 1.4411377 1.4411377 1.5170407 1.5170407 1.6495732 1.6495732 1.8060677 1.8060677 1.8395552 1.8395552 1.9170013 1.9170013 1.9836394 1.9836394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24449 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250972 -5.7250972 -3.2466988 -3.2466988 -3.2394936 -3.2394936 -3.2140460 -3.2140460 -1.9862141 -1.9862141 -1.9843057 -1.9843057 -1.9819912 -1.9819912 -1.9816188 -1.9816188 -1.9784332 -1.9784332 -1.9781786 -1.9781786 -1.9770689 -1.9770689 -1.9761439 -1.9761439 -1.9745225 -1.9745225 -1.9731132 -1.9731132 -0.2607850 -0.2607850 -0.1556225 -0.1556225 0.3280179 0.3280179 0.3502805 0.3502805 0.4725112 0.4725112 0.4757873 0.4757873 0.5378976 0.5378976 0.5438726 0.5438726 0.6075770 0.6075770 0.6846395 0.6846395 0.7685598 0.7685598 0.7975288 0.7975288 0.9636806 0.9636806 1.1667825 1.1667825 1.3102407 1.3102407 1.3807140 1.3807140 1.4411641 1.4411641 1.5164482 1.5164482 1.6489548 1.6489548 1.8072258 1.8072258 1.8399423 1.8399423 1.9167158 1.9167158 1.9844162 1.9844162 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24504 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250966 -5.7250966 -3.2467061 -3.2467061 -3.2394928 -3.2394928 -3.2140454 -3.2140454 -1.9862096 -1.9862096 -1.9843077 -1.9843077 -1.9819927 -1.9819927 -1.9816129 -1.9816129 -1.9784355 -1.9784355 -1.9781803 -1.9781803 -1.9770684 -1.9770684 -1.9761418 -1.9761418 -1.9745224 -1.9745224 -1.9731129 -1.9731129 -0.2605256 -0.2605256 -0.1553105 -0.1553105 0.3281542 0.3281542 0.3500096 0.3500096 0.4724252 0.4724252 0.4755359 0.4755359 0.5379704 0.5379704 0.5436290 0.5436290 0.6075397 0.6075397 0.6843826 0.6843826 0.7684654 0.7684654 0.7976572 0.7976572 0.9637033 0.9637033 1.1664961 1.1664961 1.3095272 1.3095272 1.3802391 1.3802391 1.4411878 1.4411878 1.5158606 1.5158606 1.6483377 1.6483377 1.8083728 1.8083728 1.8403408 1.8403408 1.9164160 1.9164160 1.9851913 1.9851913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24559 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250961 -5.7250961 -3.2467134 -3.2467134 -3.2394920 -3.2394920 -3.2140447 -3.2140447 -1.9862052 -1.9862052 -1.9843097 -1.9843097 -1.9819942 -1.9819942 -1.9816071 -1.9816071 -1.9784378 -1.9784378 -1.9781820 -1.9781820 -1.9770680 -1.9770680 -1.9761398 -1.9761398 -1.9745223 -1.9745223 -1.9731125 -1.9731125 -0.2602657 -0.2602657 -0.1549979 -0.1549979 0.3282897 0.3282897 0.3497370 0.3497370 0.4723386 0.4723386 0.4752829 0.4752829 0.5380438 0.5380438 0.5433866 0.5433866 0.6075025 0.6075025 0.6841267 0.6841267 0.7683730 0.7683730 0.7977882 0.7977882 0.9637254 0.9637254 1.1662087 1.1662087 1.3088124 1.3088124 1.3797660 1.3797660 1.4412084 1.4412084 1.5152781 1.5152781 1.6477219 1.6477219 1.8095079 1.8095079 1.8407515 1.8407515 1.9161026 1.9161026 1.9859638 1.9859638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24615 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250955 -5.7250955 -3.2467208 -3.2467208 -3.2394912 -3.2394912 -3.2140440 -3.2140440 -1.9862007 -1.9862007 -1.9843117 -1.9843117 -1.9819957 -1.9819957 -1.9816012 -1.9816012 -1.9784400 -1.9784400 -1.9781836 -1.9781836 -1.9770676 -1.9770676 -1.9761378 -1.9761378 -1.9745222 -1.9745222 -1.9731122 -1.9731122 -0.2600054 -0.2600054 -0.1546847 -0.1546847 0.3284246 0.3284246 0.3494627 0.3494627 0.4722516 0.4722516 0.4750282 0.4750282 0.5381175 0.5381175 0.5431453 0.5431453 0.6074655 0.6074655 0.6838718 0.6838718 0.7682826 0.7682826 0.7979217 0.7979217 0.9637471 0.9637471 1.1659203 1.1659203 1.3080964 1.3080964 1.3792947 1.3792947 1.4412258 1.4412258 1.5147009 1.5147009 1.6471073 1.6471073 1.8106304 1.8106304 1.8411750 1.8411750 1.9157761 1.9157761 1.9867328 1.9867328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24670 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250949 -5.7250949 -3.2467281 -3.2467281 -3.2394904 -3.2394904 -3.2140434 -3.2140434 -1.9861962 -1.9861962 -1.9843137 -1.9843137 -1.9819972 -1.9819972 -1.9815952 -1.9815952 -1.9784423 -1.9784423 -1.9781853 -1.9781853 -1.9770672 -1.9770672 -1.9761357 -1.9761357 -1.9745222 -1.9745222 -1.9731118 -1.9731118 -0.2597448 -0.2597448 -0.1543709 -0.1543709 0.3285586 0.3285586 0.3491867 0.3491867 0.4721640 0.4721640 0.4747719 0.4747719 0.5381918 0.5381918 0.5429053 0.5429053 0.6074286 0.6074286 0.6836181 0.6836181 0.7681941 0.7681941 0.7980576 0.7980576 0.9637682 0.9637682 1.1656309 1.1656309 1.3073793 1.3073793 1.3788252 1.3788252 1.4412398 1.4412398 1.5141291 1.5141291 1.6464939 1.6464939 1.8117395 1.8117395 1.8416120 1.8416120 1.9154370 1.9154370 1.9874975 1.9874975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24725 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250944 -5.7250944 -3.2467354 -3.2467354 -3.2394896 -3.2394896 -3.2140427 -3.2140427 -1.9861918 -1.9861918 -1.9843157 -1.9843157 -1.9819987 -1.9819987 -1.9815893 -1.9815893 -1.9784446 -1.9784446 -1.9781869 -1.9781869 -1.9770668 -1.9770668 -1.9761337 -1.9761337 -1.9745221 -1.9745221 -1.9731114 -1.9731114 -0.2594837 -0.2594837 -0.1540566 -0.1540566 0.3286919 0.3286919 0.3489091 0.3489091 0.4720759 0.4720759 0.4745140 0.4745140 0.5382664 0.5382664 0.5426666 0.5426666 0.6073918 0.6073918 0.6833654 0.6833654 0.7681077 0.7681077 0.7981960 0.7981960 0.9637888 0.9637888 1.1653406 1.1653406 1.3066610 1.3066610 1.3783575 1.3783575 1.4412502 1.4412502 1.5135630 1.5135630 1.6458819 1.6458819 1.8128345 1.8128345 1.8420633 1.8420633 1.9150859 1.9150859 1.9882574 1.9882574 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24780 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250938 -5.7250938 -3.2467427 -3.2467427 -3.2394889 -3.2394889 -3.2140421 -3.2140421 -1.9861873 -1.9861873 -1.9843177 -1.9843177 -1.9820003 -1.9820003 -1.9815834 -1.9815834 -1.9784468 -1.9784468 -1.9781886 -1.9781886 -1.9770664 -1.9770664 -1.9761317 -1.9761317 -1.9745220 -1.9745220 -1.9731111 -1.9731111 -0.2592222 -0.2592222 -0.1537417 -0.1537417 0.3288244 0.3288244 0.3486297 0.3486297 0.4719873 0.4719873 0.4742546 0.4742546 0.5383415 0.5383415 0.5424292 0.5424292 0.6073552 0.6073552 0.6831138 0.6831138 0.7680231 0.7680231 0.7983368 0.7983368 0.9638089 0.9638089 1.1650494 1.1650494 1.3059417 1.3059417 1.3778915 1.3778915 1.4412569 1.4412569 1.5130027 1.5130027 1.6452712 1.6452712 1.8139146 1.8139146 1.8425295 1.8425295 1.9147232 1.9147232 1.9890116 1.9890116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24835 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250932 -5.7250932 -3.2467501 -3.2467501 -3.2394881 -3.2394881 -3.2140414 -3.2140414 -1.9861829 -1.9861829 -1.9843197 -1.9843197 -1.9820019 -1.9820019 -1.9815774 -1.9815774 -1.9784491 -1.9784491 -1.9781903 -1.9781903 -1.9770660 -1.9770660 -1.9761296 -1.9761296 -1.9745219 -1.9745219 -1.9731107 -1.9731107 -0.2589603 -0.2589603 -0.1534262 -0.1534262 0.3289560 0.3289560 0.3483487 0.3483487 0.4718982 0.4718982 0.4739935 0.4739935 0.5384170 0.5384170 0.5421931 0.5421931 0.6073188 0.6073188 0.6828634 0.6828634 0.7679405 0.7679405 0.7984801 0.7984801 0.9638285 0.9638285 1.1647573 1.1647573 1.3052214 1.3052214 1.3774273 1.3774273 1.4412595 1.4412595 1.5124484 1.5124484 1.6446618 1.6446618 1.8149788 1.8149788 1.8430114 1.8430114 1.9143495 1.9143495 1.9897596 1.9897596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24890 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250926 -5.7250926 -3.2467574 -3.2467574 -3.2394873 -3.2394873 -3.2140407 -3.2140407 -1.9861784 -1.9861784 -1.9843217 -1.9843217 -1.9820034 -1.9820034 -1.9815714 -1.9815714 -1.9784514 -1.9784514 -1.9781919 -1.9781919 -1.9770655 -1.9770655 -1.9761276 -1.9761276 -1.9745218 -1.9745218 -1.9731104 -1.9731104 -0.2586979 -0.2586979 -0.1531102 -0.1531102 0.3290869 0.3290869 0.3480660 0.3480660 0.4718085 0.4718085 0.4737309 0.4737309 0.5384929 0.5384929 0.5419583 0.5419583 0.6072825 0.6072825 0.6826141 0.6826141 0.7678598 0.7678598 0.7986257 0.7986257 0.9638475 0.9638475 1.1644642 1.1644642 1.3045000 1.3045000 1.3769648 1.3769648 1.4412580 1.4412580 1.5119002 1.5119002 1.6440538 1.6440538 1.8160263 1.8160263 1.8435099 1.8435099 1.9139652 1.9139652 1.9905007 1.9905007 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24945 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250921 -5.7250921 -3.2467647 -3.2467647 -3.2394865 -3.2394865 -3.2140401 -3.2140401 -1.9861739 -1.9861739 -1.9843237 -1.9843237 -1.9820050 -1.9820050 -1.9815654 -1.9815654 -1.9784536 -1.9784536 -1.9781936 -1.9781936 -1.9770651 -1.9770651 -1.9761255 -1.9761255 -1.9745217 -1.9745217 -1.9731100 -1.9731100 -0.2584352 -0.2584352 -0.1527936 -0.1527936 0.3292169 0.3292169 0.3477817 0.3477817 0.4717182 0.4717182 0.4734668 0.4734668 0.5385692 0.5385692 0.5417249 0.5417249 0.6072463 0.6072463 0.6823660 0.6823660 0.7677809 0.7677809 0.7987738 0.7987738 0.9638660 0.9638660 1.1641703 1.1641703 1.3037778 1.3037778 1.3765041 1.3765041 1.4412520 1.4412520 1.5113584 1.5113584 1.6434471 1.6434471 1.8170563 1.8170563 1.8440257 1.8440257 1.9135706 1.9135706 1.9912344 1.9912344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250915 -5.7250915 -3.2467721 -3.2467721 -3.2394857 -3.2394857 -3.2140394 -3.2140394 -1.9861695 -1.9861695 -1.9843257 -1.9843257 -1.9820066 -1.9820066 -1.9815594 -1.9815594 -1.9784559 -1.9784559 -1.9781952 -1.9781952 -1.9770647 -1.9770647 -1.9761235 -1.9761235 -1.9745216 -1.9745216 -1.9731096 -1.9731096 -0.2581721 -0.2581721 -0.1524764 -0.1524764 0.3293460 0.3293460 0.3474956 0.3474956 0.4716274 0.4716274 0.4732012 0.4732012 0.5386460 0.5386460 0.5414929 0.5414929 0.6072104 0.6072104 0.6821191 0.6821191 0.7677039 0.7677039 0.7989241 0.7989241 0.9638839 0.9638839 1.1638755 1.1638755 1.3030546 1.3030546 1.3760450 1.3760450 1.4412415 1.4412415 1.5108231 1.5108231 1.6428418 1.6428418 1.8180680 1.8180680 1.8445596 1.8445596 1.9131661 1.9131661 1.9919602 1.9919602 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25055 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250909 -5.7250909 -3.2467794 -3.2467794 -3.2394849 -3.2394849 -3.2140388 -3.2140388 -1.9861650 -1.9861650 -1.9843277 -1.9843277 -1.9820083 -1.9820083 -1.9815534 -1.9815534 -1.9784581 -1.9784581 -1.9781969 -1.9781969 -1.9770643 -1.9770643 -1.9761214 -1.9761214 -1.9745216 -1.9745216 -1.9731093 -1.9731093 -0.2579085 -0.2579085 -0.1521587 -0.1521587 0.3294743 0.3294743 0.3472079 0.3472079 0.4715360 0.4715360 0.4729341 0.4729341 0.5387231 0.5387231 0.5412622 0.5412622 0.6071746 0.6071746 0.6818734 0.6818734 0.7676287 0.7676287 0.7990769 0.7990769 0.9639013 0.9639013 1.1635799 1.1635799 1.3023305 1.3023305 1.3755877 1.3755877 1.4412262 1.4412262 1.5102945 1.5102945 1.6422379 1.6422379 1.8190604 1.8190604 1.8451123 1.8451123 1.9127523 1.9127523 1.9926775 1.9926775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25110 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250903 -5.7250903 -3.2467867 -3.2467867 -3.2394841 -3.2394841 -3.2140381 -3.2140381 -1.9861606 -1.9861606 -1.9843297 -1.9843297 -1.9820099 -1.9820099 -1.9815473 -1.9815473 -1.9784604 -1.9784604 -1.9781985 -1.9781985 -1.9770639 -1.9770639 -1.9761194 -1.9761194 -1.9745215 -1.9745215 -1.9731089 -1.9731089 -0.2576446 -0.2576446 -0.1518404 -0.1518404 0.3296016 0.3296016 0.3469185 0.3469185 0.4714440 0.4714440 0.4726655 0.4726655 0.5388006 0.5388006 0.5410331 0.5410331 0.6071390 0.6071390 0.6816289 0.6816289 0.7675553 0.7675553 0.7992319 0.7992319 0.9639180 0.9639180 1.1632834 1.1632834 1.3016056 1.3016056 1.3751320 1.3751320 1.4412059 1.4412059 1.5097729 1.5097729 1.6416354 1.6416354 1.8200328 1.8200328 1.8456846 1.8456846 1.9123293 1.9123293 1.9933860 1.9933860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25165 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250898 -5.7250898 -3.2467941 -3.2467941 -3.2394833 -3.2394833 -3.2140374 -3.2140374 -1.9861561 -1.9861561 -1.9843316 -1.9843316 -1.9820115 -1.9820115 -1.9815413 -1.9815413 -1.9784627 -1.9784627 -1.9782002 -1.9782002 -1.9770635 -1.9770635 -1.9761173 -1.9761173 -1.9745214 -1.9745214 -1.9731085 -1.9731085 -0.2573802 -0.2573802 -0.1515215 -0.1515215 0.3297281 0.3297281 0.3466274 0.3466274 0.4713513 0.4713513 0.4723956 0.4723956 0.5388785 0.5388785 0.5408054 0.5408054 0.6071035 0.6071035 0.6813858 0.6813858 0.7674837 0.7674837 0.7993892 0.7993892 0.9639342 0.9639342 1.1629861 1.1629861 1.3008800 1.3008800 1.3746781 1.3746781 1.4411803 1.4411803 1.5092583 1.5092583 1.6410343 1.6410343 1.8209844 1.8209844 1.8462772 1.8462772 1.9118976 1.9118976 1.9940852 1.9940852 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25220 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250892 -5.7250892 -3.2468014 -3.2468014 -3.2394825 -3.2394825 -3.2140368 -3.2140368 -1.9861517 -1.9861517 -1.9843336 -1.9843336 -1.9820132 -1.9820132 -1.9815352 -1.9815352 -1.9784649 -1.9784649 -1.9782018 -1.9782018 -1.9770630 -1.9770630 -1.9761153 -1.9761153 -1.9745213 -1.9745213 -1.9731082 -1.9731082 -0.2571155 -0.2571155 -0.1512021 -0.1512021 0.3298536 0.3298536 0.3463346 0.3463346 0.4712581 0.4712581 0.4721242 0.4721242 0.5389569 0.5389569 0.5405791 0.5405791 0.6070683 0.6070683 0.6811438 0.6811438 0.7674138 0.7674138 0.7995488 0.7995488 0.9639498 0.9639498 1.1626880 1.1626880 1.3001535 1.3001535 1.3742258 1.3742258 1.4411494 1.4411494 1.5087511 1.5087511 1.6404347 1.6404347 1.8219146 1.8219146 1.8468906 1.8468906 1.9114574 1.9114574 1.9947748 1.9947748 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25275 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250886 -5.7250886 -3.2468087 -3.2468087 -3.2394817 -3.2394817 -3.2140361 -3.2140361 -1.9861472 -1.9861472 -1.9843356 -1.9843356 -1.9820148 -1.9820148 -1.9815291 -1.9815291 -1.9784672 -1.9784672 -1.9782035 -1.9782035 -1.9770626 -1.9770626 -1.9761132 -1.9761132 -1.9745212 -1.9745212 -1.9731078 -1.9731078 -0.2568504 -0.2568504 -0.1508821 -0.1508821 0.3299783 0.3299783 0.3460402 0.3460402 0.4711643 0.4711643 0.4718514 0.4718514 0.5390355 0.5390355 0.5403544 0.5403544 0.6070333 0.6070333 0.6809032 0.6809032 0.7673457 0.7673457 0.7997107 0.7997107 0.9639648 0.9639648 1.1623891 1.1623891 1.2994264 1.2994264 1.3737751 1.3737751 1.4411128 1.4411128 1.5082513 1.5082513 1.6398365 1.6398365 1.8228226 1.8228226 1.8475255 1.8475255 1.9110091 1.9110091 1.9954545 1.9954545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25330 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250881 -5.7250881 -3.2468160 -3.2468160 -3.2394809 -3.2394809 -3.2140355 -3.2140355 -1.9861428 -1.9861428 -1.9843376 -1.9843376 -1.9820165 -1.9820165 -1.9815231 -1.9815231 -1.9784694 -1.9784694 -1.9782051 -1.9782051 -1.9770622 -1.9770622 -1.9761112 -1.9761112 -1.9745211 -1.9745211 -1.9731075 -1.9731075 -0.2565848 -0.2565848 -0.1505615 -0.1505615 0.3301019 0.3301019 0.3457441 0.3457441 0.4710698 0.4710698 0.4715773 0.4715773 0.5391146 0.5391146 0.5401312 0.5401312 0.6069984 0.6069984 0.6806639 0.6806639 0.7672793 0.7672793 0.7998748 0.7998748 0.9639792 0.9639792 1.1620895 1.1620895 1.2986986 1.2986986 1.3733261 1.3733261 1.4410703 1.4410703 1.5077592 1.5077592 1.6392399 1.6392399 1.8237080 1.8237080 1.8481823 1.8481823 1.9105530 1.9105530 1.9961240 1.9961240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25385 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250875 -5.7250875 -3.2468234 -3.2468234 -3.2394801 -3.2394801 -3.2140348 -3.2140348 -1.9861383 -1.9861383 -1.9843396 -1.9843396 -1.9820182 -1.9820182 -1.9815170 -1.9815170 -1.9784717 -1.9784717 -1.9782068 -1.9782068 -1.9770618 -1.9770618 -1.9761091 -1.9761091 -1.9745210 -1.9745210 -1.9731071 -1.9731071 -0.2563189 -0.2563189 -0.1502404 -0.1502404 0.3302246 0.3302246 0.3454464 0.3454464 0.4709747 0.4709747 0.4713018 0.4713018 0.5391940 0.5391940 0.5399096 0.5399096 0.6069638 0.6069638 0.6804259 0.6804259 0.7672146 0.7672146 0.8000412 0.8000412 0.9639930 0.9639930 1.1617891 1.1617891 1.2979701 1.2979701 1.3728788 1.3728788 1.4410218 1.4410218 1.5072751 1.5072751 1.6386447 1.6386447 1.8245704 1.8245704 1.8488613 1.8488613 1.9100893 1.9100893 1.9967831 1.9967831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25441 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250869 -5.7250869 -3.2468307 -3.2468307 -3.2394793 -3.2394793 -3.2140341 -3.2140341 -1.9861339 -1.9861339 -1.9843416 -1.9843416 -1.9820199 -1.9820199 -1.9815109 -1.9815109 -1.9784739 -1.9784739 -1.9782084 -1.9782084 -1.9770614 -1.9770614 -1.9761070 -1.9761070 -1.9745209 -1.9745209 -1.9731067 -1.9731067 -0.2560526 -0.2560526 -0.1499188 -0.1499188 0.3303463 0.3303463 0.3451470 0.3451470 0.4708790 0.4708790 0.4710250 0.4710250 0.5392738 0.5392738 0.5396895 0.5396895 0.6069293 0.6069293 0.6801893 0.6801893 0.7671517 0.7671517 0.8002097 0.8002097 0.9640061 0.9640061 1.1614880 1.1614880 1.2972410 1.2972410 1.3724330 1.3724330 1.4409670 1.4409670 1.5067990 1.5067990 1.6380510 1.6380510 1.8254094 1.8254094 1.8495627 1.8495627 1.9096183 1.9096183 1.9974315 1.9974315 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25496 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250863 -5.7250863 -3.2468380 -3.2468380 -3.2394785 -3.2394785 -3.2140335 -3.2140335 -1.9861294 -1.9861294 -1.9843435 -1.9843435 -1.9820216 -1.9820216 -1.9815048 -1.9815048 -1.9784762 -1.9784762 -1.9782101 -1.9782101 -1.9770609 -1.9770609 -1.9761050 -1.9761050 -1.9745208 -1.9745208 -1.9731063 -1.9731063 -0.2557859 -0.2557859 -0.1495966 -0.1495966 0.3304669 0.3304669 0.3448459 0.3448459 0.4707469 0.4707469 0.4707826 0.4707826 0.5393540 0.5393540 0.5394711 0.5394711 0.6068951 0.6068951 0.6799540 0.6799540 0.7670903 0.7670903 0.8003804 0.8003804 0.9640186 0.9640186 1.1611862 1.1611862 1.2965113 1.2965113 1.3719888 1.3719888 1.4409058 1.4409058 1.5063311 1.5063311 1.6374589 1.6374589 1.8262248 1.8262248 1.8502867 1.8502867 1.9091403 1.9091403 1.9980691 1.9980691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25551 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250858 -5.7250858 -3.2468453 -3.2468453 -3.2394777 -3.2394777 -3.2140328 -3.2140328 -1.9861250 -1.9861250 -1.9843455 -1.9843455 -1.9820233 -1.9820233 -1.9814987 -1.9814987 -1.9784784 -1.9784784 -1.9782117 -1.9782117 -1.9770605 -1.9770605 -1.9761029 -1.9761029 -1.9745207 -1.9745207 -1.9731060 -1.9731060 -0.2555188 -0.2555188 -0.1492738 -0.1492738 0.3305866 0.3305866 0.3445431 0.3445431 0.4704676 0.4704676 0.4706855 0.4706855 0.5392542 0.5392542 0.5394344 0.5394344 0.6068611 0.6068611 0.6797201 0.6797201 0.7670306 0.7670306 0.8005533 0.8005533 0.9640305 0.9640305 1.1608836 1.1608836 1.2957810 1.2957810 1.3715463 1.3715463 1.4408379 1.4408379 1.5058718 1.5058718 1.6368682 1.6368682 1.8270167 1.8270167 1.8510333 1.8510333 1.9086554 1.9086554 1.9986957 1.9986957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25606 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250852 -5.7250852 -3.2468527 -3.2468527 -3.2394770 -3.2394770 -3.2140322 -3.2140322 -1.9861206 -1.9861206 -1.9843475 -1.9843475 -1.9820250 -1.9820250 -1.9814925 -1.9814925 -1.9784807 -1.9784807 -1.9782134 -1.9782134 -1.9770601 -1.9770601 -1.9761009 -1.9761009 -1.9745206 -1.9745206 -1.9731056 -1.9731056 -0.2552513 -0.2552513 -0.1489505 -0.1489505 0.3307052 0.3307052 0.3442387 0.3442387 0.4701871 0.4701871 0.4705878 0.4705878 0.5390390 0.5390390 0.5395153 0.5395153 0.6068273 0.6068273 0.6794876 0.6794876 0.7669726 0.7669726 0.8007284 0.8007284 0.9640417 0.9640417 1.1605804 1.1605804 1.2950503 1.2950503 1.3711053 1.3711053 1.4407631 1.4407631 1.5054210 1.5054210 1.6362792 1.6362792 1.8277850 1.8277850 1.8518022 1.8518022 1.9081640 1.9081640 1.9993114 1.9993114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25661 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250846 -5.7250846 -3.2468600 -3.2468600 -3.2394762 -3.2394762 -3.2140315 -3.2140315 -1.9861161 -1.9861161 -1.9843495 -1.9843495 -1.9820267 -1.9820267 -1.9814864 -1.9814864 -1.9784829 -1.9784829 -1.9782150 -1.9782150 -1.9770597 -1.9770597 -1.9760988 -1.9760988 -1.9745206 -1.9745206 -1.9731052 -1.9731052 -0.2549834 -0.2549834 -0.1486266 -0.1486266 0.3308227 0.3308227 0.3439327 0.3439327 0.4699053 0.4699053 0.4704894 0.4704894 0.5388254 0.5388254 0.5395965 0.5395965 0.6067937 0.6067937 0.6792565 0.6792565 0.7669162 0.7669162 0.8009055 0.8009055 0.9640523 0.9640523 1.1602766 1.1602766 1.2943190 1.2943190 1.3706658 1.3706658 1.4406812 1.4406812 1.5049792 1.5049792 1.6356917 1.6356917 1.8285301 1.8285301 1.8525932 1.8525932 1.9076662 1.9076662 1.9999159 1.9999159 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25716 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250840 -5.7250840 -3.2468673 -3.2468673 -3.2394754 -3.2394754 -3.2140308 -3.2140308 -1.9861117 -1.9861117 -1.9843514 -1.9843514 -1.9820284 -1.9820284 -1.9814803 -1.9814803 -1.9784852 -1.9784852 -1.9782167 -1.9782167 -1.9770592 -1.9770592 -1.9760967 -1.9760967 -1.9745205 -1.9745205 -1.9731049 -1.9731049 -0.2547151 -0.2547151 -0.1483022 -0.1483022 0.3309392 0.3309392 0.3436250 0.3436250 0.4696224 0.4696224 0.4703903 0.4703903 0.5386135 0.5386135 0.5396780 0.5396780 0.6067604 0.6067604 0.6790269 0.6790269 0.7668613 0.7668613 0.8010848 0.8010848 0.9640622 0.9640622 1.1599721 1.1599721 1.2935873 1.2935873 1.3702279 1.3702279 1.4405920 1.4405920 1.5045464 1.5045464 1.6351058 1.6351058 1.8292522 1.8292522 1.8534058 1.8534058 1.9071623 1.9071623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25771 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250835 -5.7250835 -3.2468746 -3.2468746 -3.2394746 -3.2394746 -3.2140302 -3.2140302 -1.9861072 -1.9861072 -1.9843534 -1.9843534 -1.9820301 -1.9820301 -1.9814741 -1.9814741 -1.9784874 -1.9784874 -1.9782183 -1.9782183 -1.9770588 -1.9770588 -1.9760946 -1.9760946 -1.9745204 -1.9745204 -1.9731045 -1.9731045 -0.2544465 -0.2544465 -0.1479772 -0.1479772 0.3310546 0.3310546 0.3433156 0.3433156 0.4693383 0.4693383 0.4702905 0.4702905 0.5384033 0.5384033 0.5397598 0.5397598 0.6067273 0.6067273 0.6787986 0.6787986 0.7668080 0.7668080 0.8012662 0.8012662 0.9640714 0.9640714 1.1596670 1.1596670 1.2928552 1.2928552 1.3697916 1.3697916 1.4404954 1.4404954 1.5041227 1.5041227 1.6345216 1.6345216 1.8299519 1.8299519 1.8542394 1.8542394 1.9066523 1.9066523 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25826 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250829 -5.7250829 -3.2468820 -3.2468820 -3.2394738 -3.2394738 -3.2140295 -3.2140295 -1.9861028 -1.9861028 -1.9843554 -1.9843554 -1.9820319 -1.9820319 -1.9814680 -1.9814680 -1.9784897 -1.9784897 -1.9782199 -1.9782199 -1.9770584 -1.9770584 -1.9760926 -1.9760926 -1.9745203 -1.9745203 -1.9731041 -1.9731041 -0.2541775 -0.2541775 -0.1476517 -0.1476517 0.3311688 0.3311688 0.3430046 0.3430046 0.4690530 0.4690530 0.4701900 0.4701900 0.5381948 0.5381948 0.5398420 0.5398420 0.6066944 0.6066944 0.6785718 0.6785718 0.7667563 0.7667563 0.8014497 0.8014497 0.9640800 0.9640800 1.1593613 1.1593613 1.2921227 1.2921227 1.3693567 1.3693567 1.4403911 1.4403911 1.5037085 1.5037085 1.6339389 1.6339389 1.8306297 1.8306297 1.8550934 1.8550934 1.9061366 1.9061366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25881 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250823 -5.7250823 -3.2468893 -3.2468893 -3.2394730 -3.2394730 -3.2140289 -3.2140289 -1.9860984 -1.9860984 -1.9843573 -1.9843573 -1.9820336 -1.9820336 -1.9814618 -1.9814618 -1.9784919 -1.9784919 -1.9782216 -1.9782216 -1.9770580 -1.9770580 -1.9760905 -1.9760905 -1.9745202 -1.9745202 -1.9731037 -1.9731037 -0.2539081 -0.2539081 -0.1473256 -0.1473256 0.3312819 0.3312819 0.3426920 0.3426920 0.4687667 0.4687667 0.4700888 0.4700888 0.5379880 0.5379880 0.5399245 0.5399245 0.6066617 0.6066617 0.6783465 0.6783465 0.7667061 0.7667061 0.8016352 0.8016352 0.9640878 0.9640878 1.1590550 1.1590550 1.2913898 1.2913898 1.3689234 1.3689234 1.4402789 1.4402789 1.5033039 1.5033039 1.6333579 1.6333579 1.8312863 1.8312863 1.8559671 1.8559671 1.9056154 1.9056154 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25936 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250818 -5.7250818 -3.2468971 -3.2468971 -3.2394728 -3.2394728 -3.2140298 -3.2140298 -1.9861007 -1.9861007 -1.9843610 -1.9843610 -1.9820370 -1.9820370 -1.9814628 -1.9814628 -1.9784986 -1.9784986 -1.9782259 -1.9782259 -1.9770829 -1.9770829 -1.9760915 -1.9760915 -1.9745398 -1.9745398 -1.9731097 -1.9731097 -0.2536384 -0.2536384 -0.1469990 -0.1469990 0.3313921 0.3313921 0.3423771 0.3423771 0.4684790 0.4684790 0.4699859 0.4699859 0.5377829 0.5377829 0.5400025 0.5400025 0.6066222 0.6066222 0.6781168 0.6781168 0.7666563 0.7666563 0.8018221 0.8018221 0.9640942 0.9640942 1.1587478 1.1587478 1.2906562 1.2906562 1.3684911 1.3684911 1.4401582 1.4401582 1.5029065 1.5029065 1.6327776 1.6327776 1.8319199 1.8319199 1.8568578 1.8568578 1.9050864 1.9050864 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25991 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250813 -5.7250813 -3.2469044 -3.2469044 -3.2394720 -3.2394720 -3.2140291 -3.2140291 -1.9860963 -1.9860963 -1.9843629 -1.9843629 -1.9820387 -1.9820387 -1.9814566 -1.9814566 -1.9785008 -1.9785008 -1.9782276 -1.9782276 -1.9770825 -1.9770825 -1.9760894 -1.9760894 -1.9745398 -1.9745398 -1.9731093 -1.9731093 -0.2533682 -0.2533682 -0.1466719 -0.1466719 0.3315028 0.3315028 0.3420612 0.3420612 0.4681905 0.4681905 0.4698833 0.4698833 0.5375796 0.5375796 0.5400856 0.5400856 0.6065901 0.6065901 0.6778944 0.6778944 0.7666091 0.7666091 0.8020116 0.8020116 0.9641006 0.9641006 1.1584404 1.1584404 1.2899227 1.2899227 1.3680607 1.3680607 1.4400297 1.4400297 1.5025215 1.5025215 1.6321999 1.6321999 1.8325364 1.8325364 1.8577681 1.8577681 1.9045545 1.9045545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26046 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250807 -5.7250807 -3.2469117 -3.2469117 -3.2394712 -3.2394712 -3.2140285 -3.2140285 -1.9860919 -1.9860919 -1.9843649 -1.9843649 -1.9820405 -1.9820405 -1.9814504 -1.9814504 -1.9785031 -1.9785031 -1.9782292 -1.9782292 -1.9770821 -1.9770821 -1.9760873 -1.9760873 -1.9745397 -1.9745397 -1.9731090 -1.9731090 -0.2530977 -0.2530977 -0.1463442 -0.1463442 0.3316124 0.3316124 0.3417437 0.3417437 0.4679011 0.4679011 0.4697799 0.4697799 0.5373781 0.5373781 0.5401690 0.5401690 0.6065582 0.6065582 0.6776735 0.6776735 0.7665634 0.7665634 0.8022032 0.8022032 0.9641064 0.9641064 1.1581325 1.1581325 1.2891888 1.2891888 1.3676318 1.3676318 1.4398929 1.4398929 1.5021466 1.5021466 1.6316239 1.6316239 1.8331342 1.8331342 1.8586953 1.8586953 1.9040175 1.9040175 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26101 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250802 -5.7250802 -3.2469198 -3.2469198 -3.2394704 -3.2394704 -3.2140280 -3.2140280 -1.9860896 -1.9860896 -1.9843890 -1.9843890 -1.9820423 -1.9820423 -1.9814680 -1.9814680 -1.9785154 -1.9785154 -1.9782692 -1.9782692 -1.9770870 -1.9770870 -1.9760855 -1.9760855 -1.9745399 -1.9745399 -1.9731137 -1.9731137 -0.2528269 -0.2528269 -0.1460160 -0.1460160 0.3317207 0.3317207 0.3414215 0.3414215 0.4676067 0.4676067 0.4696757 0.4696757 0.5371783 0.5371783 0.5402527 0.5402527 0.6065221 0.6065221 0.6774527 0.6774527 0.7665190 0.7665190 0.8023927 0.8023927 0.9641102 0.9641102 1.1578238 1.1578238 1.2884486 1.2884486 1.3672012 1.3672012 1.4397464 1.4397464 1.5017780 1.5017780 1.6310423 1.6310423 1.8337105 1.8337105 1.8596362 1.8596362 1.9034695 1.9034695 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26156 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250796 -5.7250796 -3.2469271 -3.2469271 -3.2394696 -3.2394696 -3.2140273 -3.2140273 -1.9860852 -1.9860852 -1.9843910 -1.9843910 -1.9820441 -1.9820441 -1.9814618 -1.9814618 -1.9785176 -1.9785176 -1.9782709 -1.9782709 -1.9770866 -1.9770866 -1.9760835 -1.9760835 -1.9745398 -1.9745398 -1.9731133 -1.9731133 -0.2525556 -0.2525556 -0.1456872 -0.1456872 0.3318278 0.3318278 0.3411007 0.3411007 0.4673153 0.4673153 0.4695709 0.4695709 0.5369804 0.5369804 0.5403367 0.5403367 0.6064907 0.6064907 0.6772349 0.6772349 0.7664763 0.7664763 0.8025882 0.8025882 0.9641144 0.9641144 1.1575149 1.1575149 1.2877143 1.2877143 1.3667752 1.3667752 1.4395922 1.4395922 1.5014237 1.5014237 1.6304697 1.6304697 1.8342735 1.8342735 1.8605943 1.8605943 1.9029227 1.9029227 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26211 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250790 -5.7250790 -3.2469344 -3.2469344 -3.2394688 -3.2394688 -3.2140267 -3.2140267 -1.9860808 -1.9860808 -1.9843930 -1.9843930 -1.9820458 -1.9820458 -1.9814557 -1.9814557 -1.9785199 -1.9785199 -1.9782727 -1.9782727 -1.9770863 -1.9770863 -1.9760814 -1.9760814 -1.9745397 -1.9745397 -1.9731130 -1.9731130 -0.2522840 -0.2522840 -0.1453579 -0.1453579 0.3319337 0.3319337 0.3407783 0.3407783 0.4670231 0.4670231 0.4694653 0.4694653 0.5367843 0.5367843 0.5404209 0.5404209 0.6064596 0.6064596 0.6770185 0.6770185 0.7664350 0.7664350 0.8027857 0.8027857 0.9641179 0.9641179 1.1572055 1.1572055 1.2869798 1.2869798 1.3663505 1.3663505 1.4394293 1.4394293 1.5010799 1.5010799 1.6298988 1.6298988 1.8348206 1.8348206 1.8615662 1.8615662 1.9023712 1.9023712 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26267 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250784 -5.7250784 -3.2469417 -3.2469417 -3.2394681 -3.2394681 -3.2140260 -3.2140260 -1.9860764 -1.9860764 -1.9843950 -1.9843950 -1.9820476 -1.9820476 -1.9814495 -1.9814495 -1.9785221 -1.9785221 -1.9782744 -1.9782744 -1.9770859 -1.9770859 -1.9760793 -1.9760793 -1.9745397 -1.9745397 -1.9731126 -1.9731126 -0.2520120 -0.2520120 -0.1450280 -0.1450280 0.3320383 0.3320383 0.3404542 0.3404542 0.4667299 0.4667299 0.4693590 0.4693590 0.5365901 0.5365901 0.5405055 0.5405055 0.6064288 0.6064288 0.6768037 0.6768037 0.7663951 0.7663951 0.8029851 0.8029851 0.9641207 0.9641207 1.1568957 1.1568957 1.2862451 1.2862451 1.3659273 1.3659273 1.4392573 1.4392573 1.5007467 1.5007467 1.6293297 1.6293297 1.8353526 1.8353526 1.8625509 1.8625509 1.9018153 1.9018153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26322 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250779 -5.7250779 -3.2469490 -3.2469490 -3.2394673 -3.2394673 -3.2140254 -3.2140254 -1.9860720 -1.9860720 -1.9843970 -1.9843970 -1.9820494 -1.9820494 -1.9814434 -1.9814434 -1.9785244 -1.9785244 -1.9782761 -1.9782761 -1.9770855 -1.9770855 -1.9760772 -1.9760772 -1.9745396 -1.9745396 -1.9731123 -1.9731123 -0.2517397 -0.2517397 -0.1446977 -0.1446977 0.3321416 0.3321416 0.3401285 0.3401285 0.4664359 0.4664359 0.4692519 0.4692519 0.5363978 0.5363978 0.5405903 0.5405903 0.6063982 0.6063982 0.6765905 0.6765905 0.7663566 0.7663566 0.8031864 0.8031864 0.9641227 0.9641227 1.1565855 1.1565855 1.2855102 1.2855102 1.3655055 1.3655055 1.4390762 1.4390762 1.5004243 1.5004243 1.6287623 1.6287623 1.8358706 1.8358706 1.8635475 1.8635475 1.9012549 1.9012549 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26377 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250773 -5.7250773 -3.2469563 -3.2469563 -3.2394665 -3.2394665 -3.2140247 -3.2140247 -1.9860676 -1.9860676 -1.9843990 -1.9843990 -1.9820511 -1.9820511 -1.9814372 -1.9814372 -1.9785266 -1.9785266 -1.9782778 -1.9782778 -1.9770851 -1.9770851 -1.9760751 -1.9760751 -1.9745395 -1.9745395 -1.9731119 -1.9731119 -0.2514670 -0.2514670 -0.1443668 -0.1443668 0.3322436 0.3322436 0.3398013 0.3398013 0.4661410 0.4661410 0.4691441 0.4691441 0.5362073 0.5362073 0.5406754 0.5406754 0.6063679 0.6063679 0.6763788 0.6763788 0.7663196 0.7663196 0.8033896 0.8033896 0.9641239 0.9641239 1.1562749 1.1562749 1.2847753 1.2847753 1.3650850 1.3650850 1.4388859 1.4388859 1.5001128 1.5001128 1.6281968 1.6281968 1.8363753 1.8363753 1.8645549 1.8645549 1.9006903 1.9006903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26432 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250767 -5.7250767 -3.2469636 -3.2469636 -3.2394657 -3.2394657 -3.2140241 -3.2140241 -1.9860632 -1.9860632 -1.9844010 -1.9844010 -1.9820529 -1.9820529 -1.9814311 -1.9814311 -1.9785288 -1.9785288 -1.9782795 -1.9782795 -1.9770847 -1.9770847 -1.9760731 -1.9760731 -1.9745394 -1.9745394 -1.9731116 -1.9731116 -0.2511939 -0.2511939 -0.1440353 -0.1440353 0.3323443 0.3323443 0.3394724 0.3394724 0.4658454 0.4658454 0.4690355 0.4690355 0.5360187 0.5360187 0.5407607 0.5407607 0.6063379 0.6063379 0.6761686 0.6761686 0.7662839 0.7662839 0.8035947 0.8035947 0.9641243 0.9641243 1.1559638 1.1559638 1.2840402 1.2840402 1.3646659 1.3646659 1.4386862 1.4386862 1.4998122 1.4998122 1.6276330 1.6276330 1.8368676 1.8368676 1.8655722 1.8655722 1.9001215 1.9001215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26487 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250762 -5.7250762 -3.2469709 -3.2469709 -3.2394649 -3.2394649 -3.2140234 -3.2140234 -1.9860588 -1.9860588 -1.9844030 -1.9844030 -1.9820547 -1.9820547 -1.9814249 -1.9814249 -1.9785311 -1.9785311 -1.9782812 -1.9782812 -1.9770844 -1.9770844 -1.9760710 -1.9760710 -1.9745394 -1.9745394 -1.9731112 -1.9731112 -0.2509204 -0.2509204 -0.1437033 -0.1437033 0.3324436 0.3324436 0.3391419 0.3391419 0.4655489 0.4655489 0.4689262 0.4689262 0.5358319 0.5358319 0.5408464 0.5408464 0.6063082 0.6063082 0.6759601 0.6759601 0.7662495 0.7662495 0.8038017 0.8038017 0.9641239 0.9641239 1.1556525 1.1556525 1.2833051 1.2833051 1.3642482 1.3642482 1.4384771 1.4384771 1.4995226 1.4995226 1.6270710 1.6270710 1.8373484 1.8373484 1.8665985 1.8665985 1.8995487 1.8995487 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26542 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250756 -5.7250756 -3.2469782 -3.2469782 -3.2394641 -3.2394641 -3.2140228 -3.2140228 -1.9860544 -1.9860544 -1.9844050 -1.9844050 -1.9820565 -1.9820565 -1.9814187 -1.9814187 -1.9785333 -1.9785333 -1.9782829 -1.9782829 -1.9770840 -1.9770840 -1.9760689 -1.9760689 -1.9745393 -1.9745393 -1.9731109 -1.9731109 -0.2506467 -0.2506467 -0.1433708 -0.1433708 0.3325415 0.3325415 0.3388098 0.3388098 0.4652518 0.4652518 0.4688160 0.4688160 0.5356471 0.5356471 0.5409322 0.5409322 0.6062788 0.6062788 0.6757531 0.6757531 0.7662165 0.7662165 0.8040105 0.8040105 0.9641227 0.9641227 1.1553408 1.1553408 1.2825699 1.2825699 1.3638317 1.3638317 1.4382585 1.4382585 1.4992442 1.4992442 1.6265108 1.6265108 1.8378184 1.8378184 1.8676328 1.8676328 1.8989719 1.8989719 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26597 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250750 -5.7250750 -3.2469855 -3.2469855 -3.2394633 -3.2394633 -3.2140221 -3.2140221 -1.9860500 -1.9860500 -1.9844070 -1.9844070 -1.9820583 -1.9820583 -1.9814126 -1.9814126 -1.9785355 -1.9785355 -1.9782846 -1.9782846 -1.9770836 -1.9770836 -1.9760668 -1.9760668 -1.9745392 -1.9745392 -1.9731105 -1.9731105 -0.2503725 -0.2503725 -0.1430378 -0.1430378 0.3326380 0.3326380 0.3384762 0.3384762 0.4649539 0.4649539 0.4687052 0.4687052 0.5354642 0.5354642 0.5410183 0.5410183 0.6062497 0.6062497 0.6755477 0.6755477 0.7661849 0.7661849 0.8042212 0.8042212 0.9641207 0.9641207 1.1550287 1.1550287 1.2818347 1.2818347 1.3634166 1.3634166 1.4380302 1.4380302 1.4989770 1.4989770 1.6259525 1.6259525 1.8382783 1.8382783 1.8686744 1.8686744 1.8983913 1.8983913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26652 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250745 -5.7250745 -3.2469928 -3.2469928 -3.2394625 -3.2394625 -3.2140215 -3.2140215 -1.9860457 -1.9860457 -1.9844090 -1.9844090 -1.9820601 -1.9820601 -1.9814064 -1.9814064 -1.9785378 -1.9785378 -1.9782863 -1.9782863 -1.9770832 -1.9770832 -1.9760647 -1.9760647 -1.9745391 -1.9745391 -1.9731101 -1.9731101 -0.2500980 -0.2500980 -0.1427043 -0.1427043 0.3327331 0.3327331 0.3381409 0.3381409 0.4646554 0.4646554 0.4685935 0.4685935 0.5352833 0.5352833 0.5411047 0.5411047 0.6062208 0.6062208 0.6753440 0.6753440 0.7661546 0.7661546 0.8044336 0.8044336 0.9641179 0.9641179 1.1547164 1.1547164 1.2810994 1.2810994 1.3630028 1.3630028 1.4377922 1.4377922 1.4987210 1.4987210 1.6253960 1.6253960 1.8387290 1.8387290 1.8697225 1.8697225 1.8978070 1.8978070 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26707 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250739 -5.7250739 -3.2470001 -3.2470001 -3.2394617 -3.2394617 -3.2140208 -3.2140208 -1.9860413 -1.9860413 -1.9844110 -1.9844110 -1.9820618 -1.9820618 -1.9814003 -1.9814003 -1.9785400 -1.9785400 -1.9782880 -1.9782880 -1.9770828 -1.9770828 -1.9760626 -1.9760626 -1.9745390 -1.9745390 -1.9731098 -1.9731098 -0.2498232 -0.2498232 -0.1423702 -0.1423702 0.3328267 0.3328267 0.3378041 0.3378041 0.4643563 0.4643563 0.4684811 0.4684811 0.5351042 0.5351042 0.5411913 0.5411913 0.6061923 0.6061923 0.6751418 0.6751418 0.7661256 0.7661256 0.8046479 0.8046479 0.9641143 0.9641143 1.1544038 1.1544038 1.2803642 1.2803642 1.3625902 1.3625902 1.4375446 1.4375446 1.4984764 1.4984764 1.6248414 1.6248414 1.8391709 1.8391709 1.8707762 1.8707762 1.8972191 1.8972191 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26762 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250733 -5.7250733 -3.2470074 -3.2470074 -3.2394610 -3.2394610 -3.2140201 -3.2140201 -1.9860369 -1.9860369 -1.9844130 -1.9844130 -1.9820636 -1.9820636 -1.9813941 -1.9813941 -1.9785422 -1.9785422 -1.9782898 -1.9782898 -1.9770824 -1.9770824 -1.9760605 -1.9760605 -1.9745390 -1.9745390 -1.9731094 -1.9731094 -0.2495480 -0.2495480 -0.1420356 -0.1420356 0.3329189 0.3329189 0.3374656 0.3374656 0.4640565 0.4640565 0.4683679 0.4683679 0.5349272 0.5349272 0.5412781 0.5412781 0.6061640 0.6061640 0.6749413 0.6749413 0.7660978 0.7660978 0.8048639 0.8048639 0.9641098 0.9641098 1.1540910 1.1540910 1.2796290 1.2796290 1.3621789 1.3621789 1.4372871 1.4372871 1.4982431 1.4982431 1.6242886 1.6242886 1.8396049 1.8396049 1.8718348 1.8718348 1.8966277 1.8966277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26817 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250728 -5.7250728 -3.2470147 -3.2470147 -3.2394602 -3.2394602 -3.2140195 -3.2140195 -1.9860325 -1.9860325 -1.9844150 -1.9844150 -1.9820654 -1.9820654 -1.9813879 -1.9813879 -1.9785444 -1.9785444 -1.9782915 -1.9782915 -1.9770821 -1.9770821 -1.9760584 -1.9760584 -1.9745389 -1.9745389 -1.9731091 -1.9731091 -0.2492725 -0.2492725 -0.1417005 -0.1417005 0.3330096 0.3330096 0.3371256 0.3371256 0.4637562 0.4637562 0.4682539 0.4682539 0.5347520 0.5347520 0.5413651 0.5413651 0.6061361 0.6061361 0.6747423 0.6747423 0.7660714 0.7660714 0.8050818 0.8050818 0.9641044 0.9641044 1.1537779 1.1537779 1.2788939 1.2788939 1.3617688 1.3617688 1.4370198 1.4370198 1.4980212 1.4980212 1.6237378 1.6237378 1.8400313 1.8400313 1.8728978 1.8728978 1.8960328 1.8960328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26872 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250722 -5.7250722 -3.2470219 -3.2470219 -3.2394594 -3.2394594 -3.2140188 -3.2140188 -1.9860282 -1.9860282 -1.9844170 -1.9844170 -1.9820672 -1.9820672 -1.9813817 -1.9813817 -1.9785467 -1.9785467 -1.9782932 -1.9782932 -1.9770817 -1.9770817 -1.9760563 -1.9760563 -1.9745388 -1.9745388 -1.9731087 -1.9731087 -0.2489966 -0.2489966 -0.1413649 -0.1413649 0.3330987 0.3330987 0.3367841 0.3367841 0.4634554 0.4634554 0.4681391 0.4681391 0.5345789 0.5345789 0.5414524 0.5414524 0.6061085 0.6061085 0.6745450 0.6745450 0.7660462 0.7660462 0.8053013 0.8053013 0.9640982 0.9640982 1.1534646 1.1534646 1.2781589 1.2781589 1.3613600 1.3613600 1.4367428 1.4367428 1.4978106 1.4978106 1.6231889 1.6231889 1.8404508 1.8404508 1.8739644 1.8739644 1.8954346 1.8954346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26927 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250716 -5.7250716 -3.2470292 -3.2470292 -3.2394586 -3.2394586 -3.2140182 -3.2140182 -1.9860238 -1.9860238 -1.9844190 -1.9844190 -1.9820690 -1.9820690 -1.9813756 -1.9813756 -1.9785489 -1.9785489 -1.9782949 -1.9782949 -1.9770813 -1.9770813 -1.9760542 -1.9760542 -1.9745387 -1.9745387 -1.9731083 -1.9731083 -0.2487204 -0.2487204 -0.1410287 -0.1410287 0.3331864 0.3331864 0.3364409 0.3364409 0.4631540 0.4631540 0.4680236 0.4680236 0.5344077 0.5344077 0.5415398 0.5415398 0.6060812 0.6060812 0.6743494 0.6743494 0.7660223 0.7660223 0.8055226 0.8055226 0.9640911 0.9640911 1.1531512 1.1531512 1.2774239 1.2774239 1.3609524 1.3609524 1.4364559 1.4364559 1.4976114 1.4976114 1.6226419 1.6226419 1.8408639 1.8408639 1.8750339 1.8750339 1.8948332 1.8948332 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26982 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250710 -5.7250710 -3.2470365 -3.2470365 -3.2394578 -3.2394578 -3.2140175 -3.2140175 -1.9860194 -1.9860194 -1.9844210 -1.9844210 -1.9820708 -1.9820708 -1.9813694 -1.9813694 -1.9785511 -1.9785511 -1.9782966 -1.9782966 -1.9770809 -1.9770809 -1.9760521 -1.9760521 -1.9745386 -1.9745386 -1.9731080 -1.9731080 -0.2484438 -0.2484438 -0.1406920 -0.1406920 0.3332724 0.3332724 0.3360963 0.3360963 0.4628522 0.4628522 0.4679073 0.4679073 0.5342385 0.5342385 0.5416275 0.5416275 0.6060542 0.6060542 0.6741553 0.6741553 0.7659996 0.7659996 0.8057456 0.8057456 0.9640832 0.9640832 1.1528375 1.1528375 1.2766891 1.2766891 1.3605459 1.3605459 1.4361592 1.4361592 1.4974236 1.4974236 1.6220968 1.6220968 1.8412711 1.8412711 1.8761060 1.8761060 1.8942285 1.8942285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27037 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250705 -5.7250705 -3.2470438 -3.2470438 -3.2394570 -3.2394570 -3.2140169 -3.2140169 -1.9860151 -1.9860151 -1.9844230 -1.9844230 -1.9820726 -1.9820726 -1.9813632 -1.9813632 -1.9785533 -1.9785533 -1.9782982 -1.9782982 -1.9770805 -1.9770805 -1.9760501 -1.9760501 -1.9745386 -1.9745386 -1.9731076 -1.9731076 -0.2481669 -0.2481669 -0.1403549 -0.1403549 0.3333569 0.3333569 0.3357500 0.3357500 0.4625500 0.4625500 0.4677902 0.4677902 0.5340713 0.5340713 0.5417154 0.5417154 0.6060275 0.6060275 0.6739629 0.6739629 0.7659782 0.7659782 0.8059704 0.8059704 0.9640743 0.9640743 1.1525238 1.1525238 1.2759544 1.2759544 1.3601407 1.3601407 1.4358527 1.4358527 1.4972470 1.4972470 1.6215537 1.6215537 1.8416727 1.8416727 1.8771799 1.8771799 1.8936208 1.8936208 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27093 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250699 -5.7250699 -3.2470510 -3.2470510 -3.2394562 -3.2394562 -3.2140162 -3.2140162 -1.9860107 -1.9860107 -1.9844249 -1.9844249 -1.9820744 -1.9820744 -1.9813571 -1.9813571 -1.9785555 -1.9785555 -1.9782999 -1.9782999 -1.9770801 -1.9770801 -1.9760480 -1.9760480 -1.9745385 -1.9745385 -1.9731072 -1.9731072 -0.2478897 -0.2478897 -0.1400172 -0.1400172 0.3334398 0.3334398 0.3354022 0.3354022 0.4622474 0.4622474 0.4676723 0.4676723 0.5339061 0.5339061 0.5418035 0.5418035 0.6060011 0.6060011 0.6737722 0.6737722 0.7659580 0.7659580 0.8061968 0.8061968 0.9640646 0.9640646 1.1522099 1.1522099 1.2752199 1.2752199 1.3597366 1.3597366 1.4355364 1.4355364 1.4970818 1.4970818 1.6210125 1.6210125 1.8420692 1.8420692 1.8782552 1.8782552 1.8930101 1.8930101 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27148 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250693 -5.7250693 -3.2470583 -3.2470583 -3.2394554 -3.2394554 -3.2140156 -3.2140156 -1.9860064 -1.9860064 -1.9844269 -1.9844269 -1.9820762 -1.9820762 -1.9813509 -1.9813509 -1.9785577 -1.9785577 -1.9783016 -1.9783016 -1.9770797 -1.9770797 -1.9760459 -1.9760459 -1.9745384 -1.9745384 -1.9731069 -1.9731069 -0.2476121 -0.2476121 -0.1396790 -0.1396790 0.3335211 0.3335211 0.3350529 0.3350529 0.4619444 0.4619444 0.4675536 0.4675536 0.5337429 0.5337429 0.5418918 0.5418918 0.6059751 0.6059751 0.6735831 0.6735831 0.7659389 0.7659389 0.8064249 0.8064249 0.9640539 0.9640539 1.1518959 1.1518959 1.2744856 1.2744856 1.3593336 1.3593336 1.4352104 1.4352104 1.4969279 1.4969279 1.6204734 1.6204734 1.8424610 1.8424610 1.8793313 1.8793313 1.8923964 1.8923964 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27203 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250688 -5.7250688 -3.2470655 -3.2470655 -3.2394547 -3.2394547 -3.2140149 -3.2140149 -1.9860020 -1.9860020 -1.9844289 -1.9844289 -1.9820780 -1.9820780 -1.9813447 -1.9813447 -1.9785599 -1.9785599 -1.9783033 -1.9783033 -1.9770794 -1.9770794 -1.9760438 -1.9760438 -1.9745383 -1.9745383 -1.9731065 -1.9731065 -0.2473342 -0.2473342 -0.1393403 -0.1393403 0.3336007 0.3336007 0.3347020 0.3347020 0.4616411 0.4616411 0.4674342 0.4674342 0.5335818 0.5335818 0.5419802 0.5419802 0.6059494 0.6059494 0.6733957 0.6733957 0.7659211 0.7659211 0.8066546 0.8066546 0.9640423 0.9640423 1.1515818 1.1515818 1.2737514 1.2737514 1.3589318 1.3589318 1.4348747 1.4348747 1.4967851 1.4967851 1.6199362 1.6199362 1.8428483 1.8428483 1.8804079 1.8804079 1.8917799 1.8917799 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27258 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250682 -5.7250682 -3.2470728 -3.2470728 -3.2394539 -3.2394539 -3.2140143 -3.2140143 -1.9859977 -1.9859977 -1.9844309 -1.9844309 -1.9820798 -1.9820798 -1.9813385 -1.9813385 -1.9785621 -1.9785621 -1.9783050 -1.9783050 -1.9770790 -1.9770790 -1.9760417 -1.9760417 -1.9745382 -1.9745382 -1.9731061 -1.9731061 -0.2470560 -0.2470560 -0.1390011 -0.1390011 0.3336786 0.3336786 0.3343496 0.3343496 0.4613375 0.4613375 0.4673140 0.4673140 0.5334226 0.5334226 0.5420689 0.5420689 0.6059240 0.6059240 0.6732099 0.6732099 0.7659045 0.7659045 0.8068860 0.8068860 0.9640298 0.9640298 1.1512677 1.1512677 1.2730175 1.2730175 1.3585311 1.3585311 1.4345294 1.4345294 1.4966534 1.4966534 1.6194011 1.6194011 1.8432316 1.8432316 1.8814845 1.8814845 1.8911606 1.8911606 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27313 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250676 -5.7250676 -3.2470800 -3.2470800 -3.2394531 -3.2394531 -3.2140136 -3.2140136 -1.9859933 -1.9859933 -1.9844329 -1.9844329 -1.9820816 -1.9820816 -1.9813324 -1.9813324 -1.9785643 -1.9785643 -1.9783067 -1.9783067 -1.9770786 -1.9770786 -1.9760396 -1.9760396 -1.9745381 -1.9745381 -1.9731058 -1.9731058 -0.2467774 -0.2467774 -0.1386613 -0.1386613 0.3337548 0.3337548 0.3339957 0.3339957 0.4610337 0.4610337 0.4671930 0.4671930 0.5332654 0.5332654 0.5421577 0.5421577 0.6058990 0.6058990 0.6730258 0.6730258 0.7658890 0.7658890 0.8071190 0.8071190 0.9640163 0.9640163 1.1509536 1.1509536 1.2722838 1.2722838 1.3581315 1.3581315 1.4341746 1.4341746 1.4965328 1.4965328 1.6188680 1.6188680 1.8436112 1.8436112 1.8825607 1.8825607 1.8905386 1.8905386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27368 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250671 -5.7250671 -3.2470873 -3.2470873 -3.2394523 -3.2394523 -3.2140130 -3.2140130 -1.9859890 -1.9859890 -1.9844348 -1.9844348 -1.9820834 -1.9820834 -1.9813262 -1.9813262 -1.9785665 -1.9785665 -1.9783084 -1.9783084 -1.9770782 -1.9770782 -1.9760374 -1.9760374 -1.9745381 -1.9745381 -1.9731054 -1.9731054 -0.2464986 -0.2464986 -0.1383211 -0.1383211 0.3336403 0.3336403 0.3338293 0.3338293 0.4607297 0.4607297 0.4670712 0.4670712 0.5331103 0.5331103 0.5422467 0.5422467 0.6058743 0.6058743 0.6728433 0.6728433 0.7658747 0.7658747 0.8073536 0.8073536 0.9640019 0.9640019 1.1506395 1.1506395 1.2715504 1.2715504 1.3577330 1.3577330 1.4338103 1.4338103 1.4964232 1.4964232 1.6183369 1.6183369 1.8439872 1.8439872 1.8836360 1.8836360 1.8899139 1.8899139 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27423 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250665 -5.7250665 -3.2470945 -3.2470945 -3.2394515 -3.2394515 -3.2140123 -3.2140123 -1.9859847 -1.9859847 -1.9844368 -1.9844368 -1.9820852 -1.9820852 -1.9813200 -1.9813200 -1.9785687 -1.9785687 -1.9783101 -1.9783101 -1.9770778 -1.9770778 -1.9760353 -1.9760353 -1.9745380 -1.9745380 -1.9731050 -1.9731050 -0.2462194 -0.2462194 -0.1379804 -0.1379804 0.3332834 0.3332834 0.3339020 0.3339020 0.4604255 0.4604255 0.4669487 0.4669487 0.5329572 0.5329572 0.5423359 0.5423359 0.6058499 0.6058499 0.6726625 0.6726625 0.7658615 0.7658615 0.8075898 0.8075898 0.9639865 0.9639865 1.1503253 1.1503253 1.2708173 1.2708173 1.3573355 1.3573355 1.4334367 1.4334367 1.4963243 1.4963243 1.6178078 1.6178078 1.8443600 1.8443600 1.8847101 1.8847101 1.8892866 1.8892866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27478 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250659 -5.7250659 -3.2471018 -3.2471018 -3.2394507 -3.2394507 -3.2140117 -3.2140117 -1.9859803 -1.9859803 -1.9844388 -1.9844388 -1.9820870 -1.9820870 -1.9813139 -1.9813139 -1.9785709 -1.9785709 -1.9783118 -1.9783118 -1.9770774 -1.9770774 -1.9760332 -1.9760332 -1.9745379 -1.9745379 -1.9731047 -1.9731047 -0.2459398 -0.2459398 -0.1376392 -0.1376392 0.3329249 0.3329249 0.3339730 0.3339730 0.4601211 0.4601211 0.4668254 0.4668254 0.5328062 0.5328062 0.5424252 0.5424252 0.6058259 0.6058259 0.6724834 0.6724834 0.7658495 0.7658495 0.8078276 0.8078276 0.9639701 0.9639701 1.1500113 1.1500113 1.2700844 1.2700844 1.3569391 1.3569391 1.4330538 1.4330538 1.4962363 1.4962363 1.6172809 1.6172809 1.8447298 1.8447298 1.8857827 1.8857827 1.8886569 1.8886569 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27533 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250654 -5.7250654 -3.2471090 -3.2471090 -3.2394500 -3.2394500 -3.2140110 -3.2140110 -1.9859760 -1.9859760 -1.9844407 -1.9844407 -1.9820888 -1.9820888 -1.9813077 -1.9813077 -1.9785731 -1.9785731 -1.9783135 -1.9783135 -1.9770770 -1.9770770 -1.9760311 -1.9760311 -1.9745378 -1.9745378 -1.9731043 -1.9731043 -0.2456600 -0.2456600 -0.1372974 -0.1372974 0.3325650 0.3325650 0.3340421 0.3340421 0.4598167 0.4598167 0.4667013 0.4667013 0.5326571 0.5326571 0.5425147 0.5425147 0.6058022 0.6058022 0.6723060 0.6723060 0.7658386 0.7658386 0.8080669 0.8080669 0.9639528 0.9639528 1.1496973 1.1496973 1.2693519 1.2693519 1.3565437 1.3565437 1.4326618 1.4326618 1.4961588 1.4961588 1.6167560 1.6167560 1.8450968 1.8450968 1.8868534 1.8868534 1.8880246 1.8880246 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27588 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250648 -5.7250648 -3.2471162 -3.2471162 -3.2394492 -3.2394492 -3.2140104 -3.2140104 -1.9859717 -1.9859717 -1.9844427 -1.9844427 -1.9820906 -1.9820906 -1.9813015 -1.9813015 -1.9785753 -1.9785753 -1.9783151 -1.9783151 -1.9770767 -1.9770767 -1.9760290 -1.9760290 -1.9745377 -1.9745377 -1.9731039 -1.9731039 -0.2453798 -0.2453798 -0.1369552 -0.1369552 0.3322035 0.3322035 0.3341094 0.3341094 0.4595122 0.4595122 0.4665764 0.4665764 0.5325101 0.5325101 0.5426044 0.5426044 0.6057789 0.6057789 0.6721302 0.6721302 0.7658288 0.7658288 0.8083078 0.8083078 0.9639344 0.9639344 1.1493833 1.1493833 1.2686197 1.2686197 1.3561493 1.3561493 1.4322608 1.4322608 1.4960919 1.4960919 1.6162332 1.6162332 1.8454613 1.8454613 1.8873900 1.8873900 1.8879219 1.8879219 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27643 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250642 -5.7250642 -3.2471235 -3.2471235 -3.2394484 -3.2394484 -3.2140097 -3.2140097 -1.9859674 -1.9859674 -1.9844447 -1.9844447 -1.9820924 -1.9820924 -1.9812954 -1.9812954 -1.9785775 -1.9785775 -1.9783168 -1.9783168 -1.9770763 -1.9770763 -1.9760269 -1.9760269 -1.9745376 -1.9745376 -1.9731036 -1.9731036 -0.2450994 -0.2450994 -0.1366125 -0.1366125 0.3318406 0.3318406 0.3341749 0.3341749 0.4592077 0.4592077 0.4664508 0.4664508 0.5323652 0.5323652 0.5426941 0.5426941 0.6057559 0.6057559 0.6719561 0.6719561 0.7658201 0.7658201 0.8085503 0.8085503 0.9639151 0.9639151 1.1490695 1.1490695 1.2678878 1.2678878 1.3557559 1.3557559 1.4318508 1.4318508 1.4960353 1.4960353 1.6157126 1.6157126 1.8458233 1.8458233 1.8867530 1.8867530 1.8889879 1.8889879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27698 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250637 -5.7250637 -3.2471307 -3.2471307 -3.2394476 -3.2394476 -3.2140091 -3.2140091 -1.9859631 -1.9859631 -1.9844466 -1.9844466 -1.9820942 -1.9820942 -1.9812892 -1.9812892 -1.9785797 -1.9785797 -1.9783185 -1.9783185 -1.9770759 -1.9770759 -1.9760248 -1.9760248 -1.9745375 -1.9745375 -1.9731032 -1.9731032 -0.2448186 -0.2448186 -0.1362693 -0.1362693 0.3314762 0.3314762 0.3342385 0.3342385 0.4589032 0.4589032 0.4663244 0.4663244 0.5322223 0.5322223 0.5427841 0.5427841 0.6057333 0.6057333 0.6717837 0.6717837 0.7658125 0.7658125 0.8087942 0.8087942 0.9638947 0.9638947 1.1487559 1.1487559 1.2671564 1.2671564 1.3553635 1.3553635 1.4314321 1.4314321 1.4959890 1.4959890 1.6151940 1.6151940 1.8461831 1.8461831 1.8861138 1.8861138 1.8900510 1.8900510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27753 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250631 -5.7250631 -3.2471379 -3.2471379 -3.2394468 -3.2394468 -3.2140084 -3.2140084 -1.9859588 -1.9859588 -1.9844486 -1.9844486 -1.9820960 -1.9820960 -1.9812831 -1.9812831 -1.9785819 -1.9785819 -1.9783202 -1.9783202 -1.9770755 -1.9770755 -1.9760227 -1.9760227 -1.9745374 -1.9745374 -1.9731028 -1.9731028 -0.2445375 -0.2445375 -0.1359256 -0.1359256 0.3311103 0.3311103 0.3343002 0.3343002 0.4585988 0.4585988 0.4661973 0.4661973 0.5320814 0.5320814 0.5428741 0.5428741 0.6057111 0.6057111 0.6716129 0.6716129 0.7658060 0.7658060 0.8090397 0.8090397 0.9638733 0.9638733 1.1484423 1.1484423 1.2664252 1.2664252 1.3549720 1.3549720 1.4310048 1.4310048 1.4959528 1.4959528 1.6146776 1.6146776 1.8465409 1.8465409 1.8854723 1.8854723 1.8911110 1.8911110 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27808 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250626 -5.7250626 -3.2471451 -3.2471451 -3.2394460 -3.2394460 -3.2140078 -3.2140078 -1.9859545 -1.9859545 -1.9844505 -1.9844505 -1.9820978 -1.9820978 -1.9812769 -1.9812769 -1.9785841 -1.9785841 -1.9783218 -1.9783218 -1.9770751 -1.9770751 -1.9760206 -1.9760206 -1.9745373 -1.9745373 -1.9731024 -1.9731024 -0.2442561 -0.2442561 -0.1355814 -0.1355814 0.3307430 0.3307430 0.3343599 0.3343599 0.4582944 0.4582944 0.4660694 0.4660694 0.5319426 0.5319426 0.5429643 0.5429643 0.6056892 0.6056892 0.6714439 0.6714439 0.7658006 0.7658006 0.8092866 0.8092866 0.9638509 0.9638509 1.1481290 1.1481290 1.2656945 1.2656945 1.3545815 1.3545815 1.4305690 1.4305690 1.4959265 1.4959265 1.6141633 1.6141633 1.8468967 1.8468967 1.8848287 1.8848287 1.8921677 1.8921677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27863 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250620 -5.7250620 -3.2471523 -3.2471523 -3.2394453 -3.2394453 -3.2140071 -3.2140071 -1.9859502 -1.9859502 -1.9844525 -1.9844525 -1.9820996 -1.9820996 -1.9812707 -1.9812707 -1.9785862 -1.9785862 -1.9783235 -1.9783235 -1.9770747 -1.9770747 -1.9760185 -1.9760185 -1.9745373 -1.9745373 -1.9731021 -1.9731021 -0.2439744 -0.2439744 -0.1352367 -0.1352367 0.3303742 0.3303742 0.3344177 0.3344177 0.4579902 0.4579902 0.4659408 0.4659408 0.5318058 0.5318058 0.5430547 0.5430547 0.6056676 0.6056676 0.6712765 0.6712765 0.7657963 0.7657963 0.8095350 0.8095350 0.9638274 0.9638274 1.1478159 1.1478159 1.2649642 1.2649642 1.3541919 1.3541919 1.4301249 1.4301249 1.4959100 1.4959100 1.6136513 1.6136513 1.8472508 1.8472508 1.8841829 1.8841829 1.8932207 1.8932207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27919 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250614 -5.7250614 -3.2471595 -3.2471595 -3.2394445 -3.2394445 -3.2140065 -3.2140065 -1.9859459 -1.9859459 -1.9844544 -1.9844544 -1.9821015 -1.9821015 -1.9812646 -1.9812646 -1.9785884 -1.9785884 -1.9783252 -1.9783252 -1.9770743 -1.9770743 -1.9760164 -1.9760164 -1.9745372 -1.9745372 -1.9731017 -1.9731017 -0.2436924 -0.2436924 -0.1348915 -0.1348915 0.3300039 0.3300039 0.3344735 0.3344735 0.4576862 0.4576862 0.4658115 0.4658115 0.5316710 0.5316710 0.5431451 0.5431451 0.6056465 0.6056465 0.6711108 0.6711108 0.7657930 0.7657930 0.8097849 0.8097849 0.9638029 0.9638029 1.1475030 1.1475030 1.2642344 1.2642344 1.3538032 1.3538032 1.4296725 1.4296725 1.4959031 1.4959031 1.6131413 1.6131413 1.8476032 1.8476032 1.8835351 1.8835351 1.8942698 1.8942698 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27974 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250609 -5.7250609 -3.2471667 -3.2471667 -3.2394437 -3.2394437 -3.2140058 -3.2140058 -1.9859416 -1.9859416 -1.9844564 -1.9844564 -1.9821033 -1.9821033 -1.9812584 -1.9812584 -1.9785906 -1.9785906 -1.9783269 -1.9783269 -1.9770739 -1.9770739 -1.9760143 -1.9760143 -1.9745371 -1.9745371 -1.9731013 -1.9731013 -0.2434101 -0.2434101 -0.1345459 -0.1345459 0.3296322 0.3296322 0.3345273 0.3345273 0.4573824 0.4573824 0.4656814 0.4656814 0.5315383 0.5315383 0.5432357 0.5432357 0.6056257 0.6056257 0.6709468 0.6709468 0.7657907 0.7657907 0.8100362 0.8100362 0.9637773 0.9637773 1.1471904 1.1471904 1.2635049 1.2635049 1.3534154 1.3534154 1.4292122 1.4292122 1.4959057 1.4959057 1.6126336 1.6126336 1.8479541 1.8479541 1.8828853 1.8828853 1.8953147 1.8953147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28029 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250603 -5.7250603 -3.2471739 -3.2471739 -3.2394429 -3.2394429 -3.2140052 -3.2140052 -1.9859373 -1.9859373 -1.9844583 -1.9844583 -1.9821051 -1.9821051 -1.9812523 -1.9812523 -1.9785928 -1.9785928 -1.9783285 -1.9783285 -1.9770735 -1.9770735 -1.9760122 -1.9760122 -1.9745370 -1.9745370 -1.9731010 -1.9731010 -0.2431275 -0.2431275 -0.1341998 -0.1341998 0.3292591 0.3292591 0.3345791 0.3345791 0.4570789 0.4570789 0.4655505 0.4655505 0.5314076 0.5314076 0.5433264 0.5433264 0.6056053 0.6056053 0.6707844 0.6707844 0.7657895 0.7657895 0.8102890 0.8102890 0.9637506 0.9637506 1.1468780 1.1468780 1.2627760 1.2627760 1.3530284 1.3530284 1.4287440 1.4287440 1.4959177 1.4959177 1.6121281 1.6121281 1.8483035 1.8483035 1.8822335 1.8822335 1.8963553 1.8963553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28084 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250597 -5.7250597 -3.2471811 -3.2471811 -3.2394421 -3.2394421 -3.2140045 -3.2140045 -1.9859330 -1.9859330 -1.9844603 -1.9844603 -1.9821069 -1.9821069 -1.9812461 -1.9812461 -1.9785949 -1.9785949 -1.9783302 -1.9783302 -1.9770732 -1.9770732 -1.9760100 -1.9760100 -1.9745369 -1.9745369 -1.9731006 -1.9731006 -0.2428446 -0.2428446 -0.1338532 -0.1338532 0.3288845 0.3288845 0.3346287 0.3346287 0.4567756 0.4567756 0.4654190 0.4654190 0.5312790 0.5312790 0.5434172 0.5434172 0.6055852 0.6055852 0.6706237 0.6706237 0.7657893 0.7657893 0.8105432 0.8105432 0.9637228 0.9637228 1.1465660 1.1465660 1.2620475 1.2620475 1.3526423 1.3526423 1.4282681 1.4282681 1.4959387 1.4959387 1.6116248 1.6116248 1.8486517 1.8486517 1.8815797 1.8815797 1.8973912 1.8973912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28139 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250592 -5.7250592 -3.2471883 -3.2471883 -3.2394414 -3.2394414 -3.2140039 -3.2140039 -1.9859287 -1.9859287 -1.9844622 -1.9844622 -1.9821087 -1.9821087 -1.9812400 -1.9812400 -1.9785971 -1.9785971 -1.9783319 -1.9783319 -1.9770728 -1.9770728 -1.9760079 -1.9760079 -1.9745368 -1.9745368 -1.9731002 -1.9731002 -0.2425614 -0.2425614 -0.1335061 -0.1335061 0.3285086 0.3285086 0.3346763 0.3346763 0.4564727 0.4564727 0.4652867 0.4652867 0.5311524 0.5311524 0.5435081 0.5435081 0.6055656 0.6055656 0.6704648 0.6704648 0.7657901 0.7657901 0.8107988 0.8107988 0.9636939 0.9636939 1.1462542 1.1462542 1.2613195 1.2613195 1.3522571 1.3522571 1.4277847 1.4277847 1.4959688 1.4959688 1.6111237 1.6111237 1.8489986 1.8489986 1.8809242 1.8809242 1.8984222 1.8984222 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28194 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250586 -5.7250586 -3.2471955 -3.2471955 -3.2394406 -3.2394406 -3.2140033 -3.2140033 -1.9859245 -1.9859245 -1.9844641 -1.9844641 -1.9821105 -1.9821105 -1.9812339 -1.9812339 -1.9785993 -1.9785993 -1.9783335 -1.9783335 -1.9770724 -1.9770724 -1.9760058 -1.9760058 -1.9745367 -1.9745367 -1.9730998 -1.9730998 -0.2422779 -0.2422779 -0.1331585 -0.1331585 0.3281312 0.3281312 0.3347218 0.3347218 0.4561702 0.4561702 0.4651537 0.4651537 0.5310278 0.5310278 0.5435991 0.5435991 0.6055463 0.6055463 0.6703074 0.6703074 0.7657920 0.7657920 0.8110557 0.8110557 0.9636639 0.9636639 1.1459429 1.1459429 1.2605920 1.2605920 1.3518727 1.3518727 1.4272939 1.4272939 1.4960076 1.4960076 1.6106249 1.6106249 1.8493444 1.8493444 1.8802667 1.8802667 1.8994482 1.8994482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28249 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250581 -5.7250581 -3.2472026 -3.2472026 -3.2394398 -3.2394398 -3.2140026 -3.2140026 -1.9859202 -1.9859202 -1.9844661 -1.9844661 -1.9821123 -1.9821123 -1.9812277 -1.9812277 -1.9786014 -1.9786014 -1.9783352 -1.9783352 -1.9770720 -1.9770720 -1.9760037 -1.9760037 -1.9745366 -1.9745366 -1.9730994 -1.9730994 -0.2419941 -0.2419941 -0.1328105 -0.1328105 0.3277524 0.3277524 0.3347651 0.3347651 0.4558680 0.4558680 0.4650200 0.4650200 0.5309052 0.5309052 0.5436902 0.5436902 0.6055274 0.6055274 0.6701518 0.6701518 0.7657948 0.7657948 0.8113141 0.8113141 0.9636328 0.9636328 1.1456319 1.1456319 1.2598650 1.2598650 1.3514891 1.3514891 1.4267959 1.4267959 1.4960551 1.4960551 1.6101283 1.6101283 1.8496891 1.8496891 1.8796075 1.8796075 1.9004689 1.9004689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28304 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250575 -5.7250575 -3.2472098 -3.2472098 -3.2394390 -3.2394390 -3.2140020 -3.2140020 -1.9859159 -1.9859159 -1.9844680 -1.9844680 -1.9821141 -1.9821141 -1.9812216 -1.9812216 -1.9786036 -1.9786036 -1.9783368 -1.9783368 -1.9770716 -1.9770716 -1.9760016 -1.9760016 -1.9745365 -1.9745365 -1.9730991 -1.9730991 -0.2417100 -0.2417100 -0.1324619 -0.1324619 0.3273722 0.3273722 0.3348063 0.3348063 0.4555664 0.4555664 0.4648856 0.4648856 0.5307847 0.5307847 0.5437814 0.5437814 0.6055089 0.6055089 0.6699978 0.6699978 0.7657987 0.7657987 0.8115738 0.8115738 0.9636005 0.9636005 1.1453213 1.1453213 1.2591386 1.2591386 1.3511062 1.3511062 1.4262909 1.4262909 1.4961110 1.4961110 1.6096341 1.6096341 1.8500328 1.8500328 1.8789466 1.8789466 1.9014842 1.9014842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28359 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250569 -5.7250569 -3.2472170 -3.2472170 -3.2394383 -3.2394383 -3.2140013 -3.2140013 -1.9859117 -1.9859117 -1.9844699 -1.9844699 -1.9821159 -1.9821159 -1.9812155 -1.9812155 -1.9786058 -1.9786058 -1.9783385 -1.9783385 -1.9770712 -1.9770712 -1.9759995 -1.9759995 -1.9745364 -1.9745364 -1.9730987 -1.9730987 -0.2414257 -0.2414257 -0.1321130 -0.1321130 0.3269906 0.3269906 0.3348452 0.3348452 0.4552652 0.4552652 0.4647505 0.4647505 0.5306662 0.5306662 0.5438727 0.5438727 0.6054907 0.6054907 0.6698455 0.6698455 0.7658035 0.7658035 0.8118349 0.8118349 0.9635671 0.9635671 1.1450111 1.1450111 1.2584127 1.2584127 1.3507242 1.3507242 1.4257790 1.4257790 1.4961753 1.4961753 1.6091420 1.6091420 1.8503756 1.8503756 1.8782840 1.8782840 1.9024937 1.9024937 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28414 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250564 -5.7250564 -3.2472241 -3.2472241 -3.2394375 -3.2394375 -3.2140007 -3.2140007 -1.9859074 -1.9859074 -1.9844718 -1.9844718 -1.9821177 -1.9821177 -1.9812093 -1.9812093 -1.9786079 -1.9786079 -1.9783402 -1.9783402 -1.9770708 -1.9770708 -1.9759974 -1.9759974 -1.9745363 -1.9745363 -1.9730983 -1.9730983 -0.2411410 -0.2411410 -0.1317635 -0.1317635 0.3266077 0.3266077 0.3348819 0.3348819 0.4549646 0.4549646 0.4646148 0.4646148 0.5305497 0.5305497 0.5439640 0.5439640 0.6054730 0.6054730 0.6696949 0.6696949 0.7658093 0.7658093 0.8120973 0.8120973 0.9635326 0.9635326 1.1447014 1.1447014 1.2576874 1.2576874 1.3503429 1.3503429 1.4252605 1.4252605 1.4962476 1.4962476 1.6086523 1.6086523 1.8507176 1.8507176 1.8776197 1.8776197 1.9034973 1.9034973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28469 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250558 -5.7250558 -3.2472313 -3.2472313 -3.2394367 -3.2394367 -3.2140000 -3.2140000 -1.9859032 -1.9859032 -1.9844738 -1.9844738 -1.9821195 -1.9821195 -1.9812032 -1.9812032 -1.9786101 -1.9786101 -1.9783418 -1.9783418 -1.9770704 -1.9770704 -1.9759953 -1.9759953 -1.9745362 -1.9745362 -1.9730979 -1.9730979 -0.2408561 -0.2408561 -0.1314136 -0.1314136 0.3262233 0.3262233 0.3349164 0.3349164 0.4546645 0.4546645 0.4644783 0.4644783 0.5304352 0.5304352 0.5440554 0.5440554 0.6054556 0.6054556 0.6695459 0.6695459 0.7658161 0.7658161 0.8123610 0.8123610 0.9634969 0.9634969 1.1443922 1.1443922 1.2569626 1.2569626 1.3499623 1.3499623 1.4247354 1.4247354 1.4963279 1.4963279 1.6081649 1.6081649 1.8510587 1.8510587 1.8769538 1.8769538 1.9044948 1.9044948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28524 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250553 -5.7250553 -3.2472384 -3.2472384 -3.2394359 -3.2394359 -3.2139994 -3.2139994 -1.9858989 -1.9858989 -1.9844757 -1.9844757 -1.9821213 -1.9821213 -1.9811971 -1.9811971 -1.9786122 -1.9786122 -1.9783435 -1.9783435 -1.9770700 -1.9770700 -1.9759931 -1.9759931 -1.9745361 -1.9745361 -1.9730976 -1.9730976 -0.2405709 -0.2405709 -0.1310632 -0.1310632 0.3258376 0.3258376 0.3349486 0.3349486 0.4543651 0.4543651 0.4643412 0.4643412 0.5303226 0.5303226 0.5441469 0.5441469 0.6054387 0.6054387 0.6693986 0.6693986 0.7658238 0.7658238 0.8126260 0.8126260 0.9634600 0.9634600 1.1440834 1.1440834 1.2562385 1.2562385 1.3495824 1.3495824 1.4242040 1.4242040 1.4964160 1.4964160 1.6076798 1.6076798 1.8513991 1.8513991 1.8762863 1.8762863 1.9054861 1.9054861 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28579 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250547 -5.7250547 -3.2472456 -3.2472456 -3.2394352 -3.2394352 -3.2139988 -3.2139988 -1.9858947 -1.9858947 -1.9844776 -1.9844776 -1.9821231 -1.9821231 -1.9811910 -1.9811910 -1.9786144 -1.9786144 -1.9783451 -1.9783451 -1.9770697 -1.9770697 -1.9759910 -1.9759910 -1.9745360 -1.9745360 -1.9730972 -1.9730972 -0.2402855 -0.2402855 -0.1307124 -0.1307124 0.3254506 0.3254506 0.3349784 0.3349784 0.4540664 0.4540664 0.4642034 0.4642034 0.5302121 0.5302121 0.5442385 0.5442385 0.6054221 0.6054221 0.6692530 0.6692530 0.7658325 0.7658325 0.8128924 0.8128924 0.9634219 0.9634219 1.1437752 1.1437752 1.2555150 1.2555150 1.3492032 1.3492032 1.4236664 1.4236664 1.4965116 1.4965116 1.6071971 1.6071971 1.8517388 1.8517388 1.8756173 1.8756173 1.9064708 1.9064708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28634 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250541 -5.7250541 -3.2472527 -3.2472527 -3.2394344 -3.2394344 -3.2139981 -3.2139981 -1.9858905 -1.9858905 -1.9844795 -1.9844795 -1.9821249 -1.9821249 -1.9811849 -1.9811849 -1.9786165 -1.9786165 -1.9783468 -1.9783468 -1.9770693 -1.9770693 -1.9759889 -1.9759889 -1.9745359 -1.9745359 -1.9730968 -1.9730968 -0.2399997 -0.2399997 -0.1303611 -0.1303611 0.3250622 0.3250622 0.3350059 0.3350059 0.4537683 0.4537683 0.4640650 0.4640650 0.5301036 0.5301036 0.5443302 0.5443302 0.6054060 0.6054060 0.6691090 0.6691090 0.7658422 0.7658422 0.8131600 0.8131600 0.9633826 0.9633826 1.1434676 1.1434676 1.2547920 1.2547920 1.3488248 1.3488248 1.4231227 1.4231227 1.4966147 1.4966147 1.6067167 1.6067167 1.8520778 1.8520778 1.8749469 1.8749469 1.9074490 1.9074490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28689 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250536 -5.7250536 -3.2472598 -3.2472598 -3.2394336 -3.2394336 -3.2139975 -3.2139975 -1.9858863 -1.9858863 -1.9844814 -1.9844814 -1.9821267 -1.9821267 -1.9811787 -1.9811787 -1.9786186 -1.9786186 -1.9783484 -1.9783484 -1.9770689 -1.9770689 -1.9759868 -1.9759868 -1.9745358 -1.9745358 -1.9730964 -1.9730964 -0.2397137 -0.2397137 -0.1300093 -0.1300093 0.3246725 0.3246725 0.3350311 0.3350311 0.4534710 0.4534710 0.4639259 0.4639259 0.5299971 0.5299971 0.5444218 0.5444218 0.6053902 0.6053902 0.6689667 0.6689667 0.7658527 0.7658527 0.8134289 0.8134289 0.9633421 0.9633421 1.1431605 1.1431605 1.2540698 1.2540698 1.3484469 1.3484469 1.4225733 1.4225733 1.4967251 1.4967251 1.6062386 1.6062386 1.8524162 1.8524162 1.8742749 1.8742749 1.9084202 1.9084202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28744 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250530 -5.7250530 -3.2472669 -3.2472669 -3.2394328 -3.2394328 -3.2139968 -3.2139968 -1.9858820 -1.9858820 -1.9844833 -1.9844833 -1.9821285 -1.9821285 -1.9811726 -1.9811726 -1.9786208 -1.9786208 -1.9783501 -1.9783501 -1.9770685 -1.9770685 -1.9759847 -1.9759847 -1.9745357 -1.9745357 -1.9730960 -1.9730960 -0.2394275 -0.2394275 -0.1296571 -0.1296571 0.3242814 0.3242814 0.3350538 0.3350538 0.4531745 0.4531745 0.4637862 0.4637862 0.5298925 0.5298925 0.5445136 0.5445136 0.6053749 0.6053749 0.6688260 0.6688260 0.7658642 0.7658642 0.8136990 0.8136990 0.9633003 0.9633003 1.1428540 1.1428540 1.2533481 1.2533481 1.3480698 1.3480698 1.4220181 1.4220181 1.4968426 1.4968426 1.6057630 1.6057630 1.8527541 1.8527541 1.8736015 1.8736015 1.9093845 1.9093845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28800 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250525 -5.7250525 -3.2472741 -3.2472741 -3.2394321 -3.2394321 -3.2139962 -3.2139962 -1.9858778 -1.9858778 -1.9844852 -1.9844852 -1.9821302 -1.9821302 -1.9811665 -1.9811665 -1.9786229 -1.9786229 -1.9783517 -1.9783517 -1.9770681 -1.9770681 -1.9759826 -1.9759826 -1.9745356 -1.9745356 -1.9730957 -1.9730957 -0.2391409 -0.2391409 -0.1293044 -0.1293044 0.3238890 0.3238890 0.3350741 0.3350741 0.4528788 0.4528788 0.4636459 0.4636459 0.5297899 0.5297899 0.5446054 0.5446054 0.6053599 0.6053599 0.6686870 0.6686870 0.7658767 0.7658767 0.8139704 0.8139704 0.9632574 0.9632574 1.1425481 1.1425481 1.2526271 1.2526271 1.3476932 1.3476932 1.4214574 1.4214574 1.4969670 1.4969670 1.6052897 1.6052897 1.8530914 1.8530914 1.8729268 1.8729268 1.9103416 1.9103416 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28855 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250519 -5.7250519 -3.2472812 -3.2472812 -3.2394313 -3.2394313 -3.2139955 -3.2139955 -1.9858736 -1.9858736 -1.9844871 -1.9844871 -1.9821320 -1.9821320 -1.9811604 -1.9811604 -1.9786250 -1.9786250 -1.9783533 -1.9783533 -1.9770677 -1.9770677 -1.9759804 -1.9759804 -1.9745355 -1.9745355 -1.9730953 -1.9730953 -0.2388541 -0.2388541 -0.1289513 -0.1289513 0.3234953 0.3234953 0.3350920 0.3350920 0.4525840 0.4525840 0.4635049 0.4635049 0.5296892 0.5296892 0.5446972 0.5446972 0.6053454 0.6053454 0.6685496 0.6685496 0.7658900 0.7658900 0.8142430 0.8142430 0.9632132 0.9632132 1.1422429 1.1422429 1.2519068 1.2519068 1.3473173 1.3473173 1.4208914 1.4208914 1.4970982 1.4970982 1.6048188 1.6048188 1.8534281 1.8534281 1.8722507 1.8722507 1.9112913 1.9112913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28910 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250514 -5.7250514 -3.2472883 -3.2472883 -3.2394305 -3.2394305 -3.2139949 -3.2139949 -1.9858694 -1.9858694 -1.9844890 -1.9844890 -1.9821338 -1.9821338 -1.9811544 -1.9811544 -1.9786272 -1.9786272 -1.9783550 -1.9783550 -1.9770673 -1.9770673 -1.9759783 -1.9759783 -1.9745354 -1.9745354 -1.9730949 -1.9730949 -0.2385671 -0.2385671 -0.1285977 -0.1285977 0.3231003 0.3231003 0.3351073 0.3351073 0.4522901 0.4522901 0.4633633 0.4633633 0.5295905 0.5295905 0.5447891 0.5447891 0.6053313 0.6053313 0.6684138 0.6684138 0.7659043 0.7659043 0.8145168 0.8145168 0.9631677 0.9631677 1.1419383 1.1419383 1.2511872 1.2511872 1.3469420 1.3469420 1.4203201 1.4203201 1.4972360 1.4972360 1.6043503 1.6043503 1.8537645 1.8537645 1.8715732 1.8715732 1.9122335 1.9122335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28965 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250508 -5.7250508 -3.2472954 -3.2472954 -3.2394298 -3.2394298 -3.2139943 -3.2139943 -1.9858652 -1.9858652 -1.9844909 -1.9844909 -1.9821356 -1.9821356 -1.9811483 -1.9811483 -1.9786293 -1.9786293 -1.9783566 -1.9783566 -1.9770669 -1.9770669 -1.9759762 -1.9759762 -1.9745353 -1.9745353 -1.9730945 -1.9730945 -0.2382797 -0.2382797 -0.1282436 -0.1282436 0.3227040 0.3227040 0.3351202 0.3351202 0.4519972 0.4519972 0.4632212 0.4632212 0.5294937 0.5294937 0.5448811 0.5448811 0.6053176 0.6053176 0.6682797 0.6682797 0.7659194 0.7659194 0.8147918 0.8147918 0.9631210 0.9631210 1.1416344 1.1416344 1.2504683 1.2504683 1.3465672 1.3465672 1.4197438 1.4197438 1.4973803 1.4973803 1.6038843 1.6038843 1.8541003 1.8541003 1.8708945 1.8708945 1.9131680 1.9131680 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29020 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250503 -5.7250503 -3.2473025 -3.2473025 -3.2394290 -3.2394290 -3.2139936 -3.2139936 -1.9858610 -1.9858610 -1.9844928 -1.9844928 -1.9821374 -1.9821374 -1.9811422 -1.9811422 -1.9786314 -1.9786314 -1.9783582 -1.9783582 -1.9770665 -1.9770665 -1.9759741 -1.9759741 -1.9745352 -1.9745352 -1.9730941 -1.9730941 -0.2379922 -0.2379922 -0.1278892 -0.1278892 0.3223065 0.3223065 0.3351305 0.3351305 0.4517053 0.4517053 0.4630784 0.4630784 0.5293989 0.5293989 0.5449730 0.5449730 0.6053043 0.6053043 0.6681473 0.6681473 0.7659355 0.7659355 0.8150681 0.8150681 0.9630730 0.9630730 1.1413313 1.1413313 1.2497501 1.2497501 1.3461930 1.3461930 1.4191625 1.4191625 1.4975309 1.4975309 1.6034206 1.6034206 1.8544357 1.8544357 1.8702146 1.8702146 1.9140947 1.9140947 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29075 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250497 -5.7250497 -3.2473096 -3.2473096 -3.2394282 -3.2394282 -3.2139930 -3.2139930 -1.9858568 -1.9858568 -1.9844947 -1.9844947 -1.9821392 -1.9821392 -1.9811361 -1.9811361 -1.9786335 -1.9786335 -1.9783599 -1.9783599 -1.9770661 -1.9770661 -1.9759720 -1.9759720 -1.9745351 -1.9745351 -1.9730937 -1.9730937 -0.2377043 -0.2377043 -0.1275342 -0.1275342 0.3219076 0.3219076 0.3351383 0.3351383 0.4514144 0.4514144 0.4629351 0.4629351 0.5293059 0.5293059 0.5450650 0.5450650 0.6052914 0.6052914 0.6680164 0.6680164 0.7659525 0.7659525 0.8153455 0.8153455 0.9630237 0.9630237 1.1410289 1.1410289 1.2490326 1.2490326 1.3458194 1.3458194 1.4185765 1.4185765 1.4976877 1.4976877 1.6029594 1.6029594 1.8547707 1.8547707 1.8695334 1.8695334 1.9150133 1.9150133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29130 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250491 -5.7250491 -3.2473166 -3.2473166 -3.2394274 -3.2394274 -3.2139924 -3.2139924 -1.9858527 -1.9858527 -1.9844966 -1.9844966 -1.9821410 -1.9821410 -1.9811300 -1.9811300 -1.9786357 -1.9786357 -1.9783615 -1.9783615 -1.9770657 -1.9770657 -1.9759699 -1.9759699 -1.9745350 -1.9745350 -1.9730934 -1.9730934 -0.2374163 -0.2374163 -0.1271789 -0.1271789 0.3215075 0.3215075 0.3351434 0.3351434 0.4511246 0.4511246 0.4627912 0.4627912 0.5292149 0.5292149 0.5451570 0.5451570 0.6052790 0.6052790 0.6678872 0.6678872 0.7659703 0.7659703 0.8156240 0.8156240 0.9629731 0.9629731 1.1407273 1.1407273 1.2483158 1.2483158 1.3454463 1.3454463 1.4179859 1.4179859 1.4978505 1.4978505 1.6025007 1.6025007 1.8551053 1.8551053 1.8688510 1.8688510 1.9159238 1.9159238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29185 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250486 -5.7250486 -3.2473237 -3.2473237 -3.2394267 -3.2394267 -3.2139917 -3.2139917 -1.9858485 -1.9858485 -1.9844985 -1.9844985 -1.9821428 -1.9821428 -1.9811240 -1.9811240 -1.9786378 -1.9786378 -1.9783631 -1.9783631 -1.9770653 -1.9770653 -1.9759677 -1.9759677 -1.9745349 -1.9745349 -1.9730930 -1.9730930 -0.2371280 -0.2371280 -0.1268231 -0.1268231 0.3211061 0.3211061 0.3351459 0.3351459 0.4508360 0.4508360 0.4626467 0.4626467 0.5291258 0.5291258 0.5452490 0.5452490 0.6052669 0.6052669 0.6677596 0.6677596 0.7659890 0.7659890 0.8159038 0.8159038 0.9629212 0.9629212 1.1404265 1.1404265 1.2475998 1.2475998 1.3450737 1.3450737 1.4173908 1.4173908 1.4980191 1.4980191 1.6020444 1.6020444 1.8554395 1.8554395 1.8681675 1.8681675 1.9168259 1.9168259 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29240 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250480 -5.7250480 -3.2473308 -3.2473308 -3.2394259 -3.2394259 -3.2139911 -3.2139911 -1.9858443 -1.9858443 -1.9845003 -1.9845003 -1.9821445 -1.9821445 -1.9811179 -1.9811179 -1.9786399 -1.9786399 -1.9783648 -1.9783648 -1.9770650 -1.9770650 -1.9759656 -1.9759656 -1.9745348 -1.9745348 -1.9730926 -1.9730926 -0.2368394 -0.2368394 -0.1264668 -0.1264668 0.3207035 0.3207035 0.3351458 0.3351458 0.4505485 0.4505485 0.4625017 0.4625017 0.5290386 0.5290386 0.5453411 0.5453411 0.6052553 0.6052553 0.6676337 0.6676337 0.7660086 0.7660086 0.8161846 0.8161846 0.9628679 0.9628679 1.1401265 1.1401265 1.2468846 1.2468846 1.3447015 1.3447015 1.4167914 1.4167914 1.4981935 1.4981935 1.6015907 1.6015907 1.8557734 1.8557734 1.8674828 1.8674828 1.9177196 1.9177196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29295 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250475 -5.7250475 -3.2473384 -3.2473384 -3.2394252 -3.2394252 -3.2139905 -3.2139905 -1.9858543 -1.9858543 -1.9845397 -1.9845397 -1.9821679 -1.9821679 -1.9811362 -1.9811362 -1.9786582 -1.9786582 -1.9783804 -1.9783804 -1.9770706 -1.9770706 -1.9759702 -1.9759702 -1.9745394 -1.9745394 -1.9730946 -1.9730946 -0.2365506 -0.2365506 -0.1261103 -0.1261103 0.3202994 0.3202994 0.3351427 0.3351427 0.4502619 0.4502619 0.4623543 0.4623543 0.5289521 0.5289521 0.5454330 0.5454330 0.6052439 0.6052439 0.6675050 0.6675050 0.7660286 0.7660286 0.8164628 0.8164628 0.9628130 0.9628130 1.1398265 1.1398265 1.2461695 1.2461695 1.3443281 1.3443281 1.4161785 1.4161785 1.4983728 1.4983728 1.6011303 1.6011303 1.8561042 1.8561042 1.8667920 1.8667920 1.9186045 1.9186045 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29350 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250470 -5.7250470 -3.2473454 -3.2473454 -3.2394245 -3.2394245 -3.2139899 -3.2139899 -1.9858501 -1.9858501 -1.9845416 -1.9845416 -1.9821698 -1.9821698 -1.9811301 -1.9811301 -1.9786603 -1.9786603 -1.9783820 -1.9783820 -1.9770702 -1.9770702 -1.9759681 -1.9759681 -1.9745393 -1.9745393 -1.9730942 -1.9730942 -0.2362615 -0.2362615 -0.1257532 -0.1257532 0.3198943 0.3198943 0.3351372 0.3351372 0.4499769 0.4499769 0.4622082 0.4622082 0.5288686 0.5288686 0.5455250 0.5455250 0.6052332 0.6052332 0.6673822 0.6673822 0.7660499 0.7660499 0.8167459 0.8167459 0.9627570 0.9627570 1.1395282 1.1395282 1.2454558 1.2454558 1.3439569 1.3439569 1.4155708 1.4155708 1.4985582 1.4985582 1.6006815 1.6006815 1.8564373 1.8564373 1.8661052 1.8661052 1.9194808 1.9194808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29405 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250464 -5.7250464 -3.2473525 -3.2473525 -3.2394237 -3.2394237 -3.2139892 -3.2139892 -1.9858459 -1.9858459 -1.9845436 -1.9845436 -1.9821716 -1.9821716 -1.9811240 -1.9811240 -1.9786625 -1.9786625 -1.9783837 -1.9783837 -1.9770698 -1.9770698 -1.9759660 -1.9759660 -1.9745392 -1.9745392 -1.9730938 -1.9730938 -0.2359723 -0.2359723 -0.1253956 -0.1253956 0.3194880 0.3194880 0.3351289 0.3351289 0.4496931 0.4496931 0.4620616 0.4620616 0.5287869 0.5287869 0.5456171 0.5456171 0.6052228 0.6052228 0.6672610 0.6672610 0.7660721 0.7660721 0.8170301 0.8170301 0.9626998 0.9626998 1.1392308 1.1392308 1.2447429 1.2447429 1.3435862 1.3435862 1.4149591 1.4149591 1.4987490 1.4987490 1.6002353 1.6002353 1.8567702 1.8567702 1.8654174 1.8654174 1.9203481 1.9203481 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29460 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250459 -5.7250459 -3.2473595 -3.2473595 -3.2394229 -3.2394229 -3.2139886 -3.2139886 -1.9858418 -1.9858418 -1.9845456 -1.9845456 -1.9821735 -1.9821735 -1.9811180 -1.9811180 -1.9786646 -1.9786646 -1.9783853 -1.9783853 -1.9770695 -1.9770695 -1.9759639 -1.9759639 -1.9745391 -1.9745391 -1.9730934 -1.9730934 -0.2356827 -0.2356827 -0.1250377 -0.1250377 0.3190805 0.3190805 0.3351179 0.3351179 0.4494107 0.4494107 0.4619145 0.4619145 0.5287071 0.5287071 0.5457092 0.5457092 0.6052130 0.6052130 0.6671414 0.6671414 0.7660951 0.7660951 0.8173154 0.8173154 0.9626412 0.9626412 1.1389343 1.1389343 1.2440308 1.2440308 1.3432159 1.3432159 1.4143437 1.4143437 1.4989450 1.4989450 1.5997915 1.5997915 1.8571027 1.8571027 1.8647285 1.8647285 1.9212064 1.9212064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29515 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250453 -5.7250453 -3.2473666 -3.2473666 -3.2394222 -3.2394222 -3.2139880 -3.2139880 -1.9858376 -1.9858376 -1.9845475 -1.9845475 -1.9821754 -1.9821754 -1.9811119 -1.9811119 -1.9786667 -1.9786667 -1.9783870 -1.9783870 -1.9770691 -1.9770691 -1.9759618 -1.9759618 -1.9745391 -1.9745391 -1.9730930 -1.9730930 -0.2353930 -0.2353930 -0.1246793 -0.1246793 0.3186718 0.3186718 0.3351040 0.3351040 0.4491297 0.4491297 0.4617669 0.4617669 0.5286291 0.5286291 0.5458013 0.5458013 0.6052035 0.6052035 0.6670234 0.6670234 0.7661189 0.7661189 0.8176017 0.8176017 0.9625812 0.9625812 1.1386388 1.1386388 1.2433195 1.2433195 1.3428460 1.3428460 1.4137246 1.4137246 1.4991461 1.4991461 1.5993503 1.5993503 1.8574348 1.8574348 1.8640387 1.8640387 1.9220555 1.9220555 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29570 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250448 -5.7250448 -3.2473736 -3.2473736 -3.2394214 -3.2394214 -3.2139873 -3.2139873 -1.9858335 -1.9858335 -1.9845495 -1.9845495 -1.9821772 -1.9821772 -1.9811059 -1.9811059 -1.9786689 -1.9786689 -1.9783886 -1.9783886 -1.9770687 -1.9770687 -1.9759597 -1.9759597 -1.9745390 -1.9745390 -1.9730927 -1.9730927 -0.2351030 -0.2351030 -0.1243204 -0.1243204 0.3182619 0.3182619 0.3350874 0.3350874 0.4488501 0.4488501 0.4616188 0.4616188 0.5285530 0.5285530 0.5458933 0.5458933 0.6051945 0.6051945 0.6669070 0.6669070 0.7661436 0.7661436 0.8178892 0.8178892 0.9625198 0.9625198 1.1383442 1.1383442 1.2426091 1.2426091 1.3424765 1.3424765 1.4131019 1.4131019 1.4993521 1.4993521 1.5989116 1.5989116 1.8577667 1.8577667 1.8633479 1.8633479 1.9228953 1.9228953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29626 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250442 -5.7250442 -3.2473806 -3.2473806 -3.2394206 -3.2394206 -3.2139867 -3.2139867 -1.9858293 -1.9858293 -1.9845515 -1.9845515 -1.9821791 -1.9821791 -1.9810999 -1.9810999 -1.9786710 -1.9786710 -1.9783903 -1.9783903 -1.9770684 -1.9770684 -1.9759576 -1.9759576 -1.9745389 -1.9745389 -1.9730923 -1.9730923 -0.2348128 -0.2348128 -0.1239612 -0.1239612 0.3178509 0.3178509 0.3350679 0.3350679 0.4485720 0.4485720 0.4614703 0.4614703 0.5284786 0.5284786 0.5459854 0.5459854 0.6051859 0.6051859 0.6667922 0.6667922 0.7661692 0.7661692 0.8181777 0.8181777 0.9624570 0.9624570 1.1380507 1.1380507 1.2418995 1.2418995 1.3421073 1.3421073 1.4124757 1.4124757 1.4995629 1.4995629 1.5984755 1.5984755 1.8580982 1.8580982 1.8626562 1.8626562 1.9237256 1.9237256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29681 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250437 -5.7250437 -3.2473876 -3.2473876 -3.2394199 -3.2394199 -3.2139861 -3.2139861 -1.9858252 -1.9858252 -1.9845534 -1.9845534 -1.9821809 -1.9821809 -1.9810938 -1.9810938 -1.9786731 -1.9786731 -1.9783919 -1.9783919 -1.9770680 -1.9770680 -1.9759555 -1.9759555 -1.9745388 -1.9745388 -1.9730919 -1.9730919 -0.2345224 -0.2345224 -0.1236015 -0.1236015 0.3174387 0.3174387 0.3350455 0.3350455 0.4482953 0.4482953 0.4613213 0.4613213 0.5284060 0.5284060 0.5460774 0.5460774 0.6051778 0.6051778 0.6666790 0.6666790 0.7661955 0.7661955 0.8184672 0.8184672 0.9623928 0.9623928 1.1377581 1.1377581 1.2411907 1.2411907 1.3417386 1.3417386 1.4118463 1.4118463 1.4997785 1.4997785 1.5980420 1.5980420 1.8584294 1.8584294 1.8619636 1.8619636 1.9245464 1.9245464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29736 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250431 -5.7250431 -3.2473946 -3.2473946 -3.2394191 -3.2394191 -3.2139854 -3.2139854 -1.9858211 -1.9858211 -1.9845554 -1.9845554 -1.9821827 -1.9821827 -1.9810878 -1.9810878 -1.9786753 -1.9786753 -1.9783935 -1.9783935 -1.9770676 -1.9770676 -1.9759534 -1.9759534 -1.9745387 -1.9745387 -1.9730915 -1.9730915 -0.2342318 -0.2342318 -0.1232415 -0.1232415 0.3170253 0.3170253 0.3350203 0.3350203 0.4480202 0.4480202 0.4611718 0.4611718 0.5283353 0.5283353 0.5461694 0.5461694 0.6051701 0.6051701 0.6665673 0.6665673 0.7662227 0.7662227 0.8187578 0.8187578 0.9623272 0.9623272 1.1374666 1.1374666 1.2404828 1.2404828 1.3413701 1.3413701 1.4112136 1.4112136 1.4999987 1.4999987 1.5976110 1.5976110 1.8587603 1.8587603 1.8612701 1.8612701 1.9253574 1.9253574 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29791 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250426 -5.7250426 -3.2474016 -3.2474016 -3.2394184 -3.2394184 -3.2139848 -3.2139848 -1.9858169 -1.9858169 -1.9845573 -1.9845573 -1.9821846 -1.9821846 -1.9810818 -1.9810818 -1.9786774 -1.9786774 -1.9783952 -1.9783952 -1.9770673 -1.9770673 -1.9759513 -1.9759513 -1.9745386 -1.9745386 -1.9730911 -1.9730911 -0.2339409 -0.2339409 -0.1228810 -0.1228810 0.3166108 0.3166108 0.3349921 0.3349921 0.4477467 0.4477467 0.4610219 0.4610219 0.5282662 0.5282662 0.5462614 0.5462614 0.6051628 0.6051628 0.6664571 0.6664571 0.7662507 0.7662507 0.8190494 0.8190494 0.9622602 0.9622602 1.1371761 1.1371761 1.2397758 1.2397758 1.3410020 1.3410020 1.4105779 1.4105779 1.5002233 1.5002233 1.5971827 1.5971827 1.8590909 1.8590909 1.8605757 1.8605757 1.9261586 1.9261586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29846 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250420 -5.7250420 -3.2474074 -3.2474074 -3.2394176 -3.2394176 -3.2139841 -3.2139841 -1.9857834 -1.9857834 -1.9845538 -1.9845538 -1.9821856 -1.9821856 -1.9810522 -1.9810522 -1.9786730 -1.9786730 -1.9783967 -1.9783967 -1.9770667 -1.9770667 -1.9759397 -1.9759397 -1.9745381 -1.9745381 -1.9730901 -1.9730901 -0.2336494 -0.2336494 -0.1225200 -0.1225200 0.3161956 0.3161956 0.3349617 0.3349617 0.4474767 0.4474767 0.4608717 0.4608717 0.5281990 0.5281990 0.5463541 0.5463541 0.6051567 0.6051567 0.6663607 0.6663607 0.7662795 0.7662795 0.8193429 0.8193429 0.9621920 0.9621920 1.1368869 1.1368869 1.2390704 1.2390704 1.3406345 1.3406345 1.4099392 1.4099392 1.5004524 1.5004524 1.5967571 1.5967571 1.8594214 1.8594214 1.8598809 1.8598809 1.9269668 1.9269668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29901 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250414 -5.7250414 -3.2474144 -3.2474144 -3.2394168 -3.2394168 -3.2139835 -3.2139835 -1.9857794 -1.9857794 -1.9845557 -1.9845557 -1.9821875 -1.9821875 -1.9810462 -1.9810462 -1.9786752 -1.9786752 -1.9783983 -1.9783983 -1.9770663 -1.9770663 -1.9759376 -1.9759376 -1.9745380 -1.9745380 -1.9730898 -1.9730898 -0.2333581 -0.2333581 -0.1221587 -0.1221587 0.3157788 0.3157788 0.3349275 0.3349275 0.4472064 0.4472064 0.4607209 0.4607209 0.5281335 0.5281335 0.5464461 0.5464461 0.6051503 0.6051503 0.6662537 0.6662537 0.7663091 0.7663091 0.8196364 0.8196364 0.9621221 0.9621221 1.1365987 1.1365987 1.2383651 1.2383651 1.3402670 1.3402670 1.4092976 1.4092976 1.5006857 1.5006857 1.5963340 1.5963340 1.8591849 1.8591849 1.8597514 1.8597514 1.9277478 1.9277478 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29956 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250409 -5.7250409 -3.2474214 -3.2474214 -3.2394161 -3.2394161 -3.2139829 -3.2139829 -1.9857754 -1.9857754 -1.9845576 -1.9845576 -1.9821893 -1.9821893 -1.9810403 -1.9810403 -1.9786773 -1.9786773 -1.9783999 -1.9783999 -1.9770659 -1.9770659 -1.9759355 -1.9759355 -1.9745380 -1.9745380 -1.9730894 -1.9730894 -0.2330666 -0.2330666 -0.1217969 -0.1217969 0.3153609 0.3153609 0.3348904 0.3348904 0.4469379 0.4469379 0.4605698 0.4605698 0.5280697 0.5280697 0.5465380 0.5465380 0.6051444 0.6051444 0.6661482 0.6661482 0.7663395 0.7663395 0.8199310 0.8199310 0.9620507 0.9620507 1.1363116 1.1363116 1.2376608 1.2376608 1.3398998 1.3398998 1.4086531 1.4086531 1.5009232 1.5009232 1.5959134 1.5959134 1.8584881 1.8584881 1.8600809 1.8600809 1.9285186 1.9285186 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30011 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250403 -5.7250403 -3.2474283 -3.2474283 -3.2394153 -3.2394153 -3.2139823 -3.2139823 -1.9857714 -1.9857714 -1.9845596 -1.9845596 -1.9821911 -1.9821911 -1.9810344 -1.9810344 -1.9786794 -1.9786794 -1.9784015 -1.9784015 -1.9770656 -1.9770656 -1.9759334 -1.9759334 -1.9745379 -1.9745379 -1.9730890 -1.9730890 -0.2327749 -0.2327749 -0.1214348 -0.1214348 0.3149419 0.3149419 0.3348502 0.3348502 0.4466711 0.4466711 0.4604183 0.4604183 0.5280076 0.5280076 0.5466299 0.5466299 0.6051389 0.6051389 0.6660442 0.6660442 0.7663707 0.7663707 0.8202266 0.8202266 0.9619778 0.9619778 1.1360256 1.1360256 1.2369573 1.2369573 1.3395329 1.3395329 1.4080060 1.4080060 1.5011648 1.5011648 1.5954955 1.5954955 1.8577906 1.8577906 1.8604102 1.8604102 1.9292791 1.9292791 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30066 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250398 -5.7250398 -3.2474353 -3.2474353 -3.2394146 -3.2394146 -3.2139816 -3.2139816 -1.9857674 -1.9857674 -1.9845615 -1.9845615 -1.9821930 -1.9821930 -1.9810284 -1.9810284 -1.9786815 -1.9786815 -1.9784032 -1.9784032 -1.9770652 -1.9770652 -1.9759313 -1.9759313 -1.9745378 -1.9745378 -1.9730886 -1.9730886 -0.2324830 -0.2324830 -0.1210723 -0.1210723 0.3145218 0.3145218 0.3348069 0.3348069 0.4464060 0.4464060 0.4602664 0.4602664 0.5279472 0.5279472 0.5467217 0.5467217 0.6051339 0.6051339 0.6659418 0.6659418 0.7664027 0.7664027 0.8205231 0.8205231 0.9619035 0.9619035 1.1357409 1.1357409 1.2362548 1.2362548 1.3391662 1.3391662 1.4073563 1.4073563 1.5014103 1.5014103 1.5950803 1.5950803 1.8570924 1.8570924 1.8607391 1.8607391 1.9300293 1.9300293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30121 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250393 -5.7250393 -3.2474423 -3.2474423 -3.2394138 -3.2394138 -3.2139810 -3.2139810 -1.9857634 -1.9857634 -1.9845634 -1.9845634 -1.9821948 -1.9821948 -1.9810225 -1.9810225 -1.9786836 -1.9786836 -1.9784048 -1.9784048 -1.9770648 -1.9770648 -1.9759292 -1.9759292 -1.9745377 -1.9745377 -1.9730882 -1.9730882 -0.2321909 -0.2321909 -0.1207093 -0.1207093 0.3141007 0.3141007 0.3347606 0.3347606 0.4461428 0.4461428 0.4601141 0.4601141 0.5278885 0.5278885 0.5468135 0.5468135 0.6051294 0.6051294 0.6658409 0.6658409 0.7664355 0.7664355 0.8208206 0.8208206 0.9618276 0.9618276 1.1354573 1.1354573 1.2355533 1.2355533 1.3387998 1.3387998 1.4067041 1.4067041 1.5016597 1.5016597 1.5946677 1.5946677 1.8563934 1.8563934 1.8610676 1.8610676 1.9307689 1.9307689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30176 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250387 -5.7250387 -3.2474492 -3.2474492 -3.2394131 -3.2394131 -3.2139804 -3.2139804 -1.9857594 -1.9857594 -1.9845654 -1.9845654 -1.9821966 -1.9821966 -1.9810166 -1.9810166 -1.9786857 -1.9786857 -1.9784064 -1.9784064 -1.9770645 -1.9770645 -1.9759271 -1.9759271 -1.9745376 -1.9745376 -1.9730878 -1.9730878 -0.2318986 -0.2318986 -0.1203460 -0.1203460 0.3136784 0.3136784 0.3347111 0.3347111 0.4458815 0.4458815 0.4599614 0.4599614 0.5278314 0.5278314 0.5469052 0.5469052 0.6051253 0.6051253 0.6657415 0.6657415 0.7664690 0.7664690 0.8211190 0.8211190 0.9617503 0.9617503 1.1351750 1.1351750 1.2348526 1.2348526 1.3384335 1.3384335 1.4060495 1.4060495 1.5019129 1.5019129 1.5942577 1.5942577 1.8556937 1.8556937 1.8613958 1.8613958 1.9314980 1.9314980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30231 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250382 -5.7250382 -3.2474561 -3.2474561 -3.2394123 -3.2394123 -3.2139798 -3.2139798 -1.9857554 -1.9857554 -1.9845673 -1.9845673 -1.9821984 -1.9821984 -1.9810107 -1.9810107 -1.9786878 -1.9786878 -1.9784080 -1.9784080 -1.9770641 -1.9770641 -1.9759251 -1.9759251 -1.9745375 -1.9745375 -1.9730874 -1.9730874 -0.2316061 -0.2316061 -0.1199823 -0.1199823 0.3132551 0.3132551 0.3346585 0.3346585 0.4456220 0.4456220 0.4598085 0.4598085 0.5277760 0.5277760 0.5469969 0.5469969 0.6051216 0.6051216 0.6656436 0.6656436 0.7665033 0.7665033 0.8214183 0.8214183 0.9616714 0.9616714 1.1348939 1.1348939 1.2341530 1.2341530 1.3380675 1.3380675 1.4053925 1.4053925 1.5021698 1.5021698 1.5938504 1.5938504 1.8549934 1.8549934 1.8617236 1.8617236 1.9322164 1.9322164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30286 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250376 -5.7250376 -3.2474631 -3.2474631 -3.2394116 -3.2394116 -3.2139791 -3.2139791 -1.9857514 -1.9857514 -1.9845692 -1.9845692 -1.9822003 -1.9822003 -1.9810048 -1.9810048 -1.9786899 -1.9786899 -1.9784097 -1.9784097 -1.9770637 -1.9770637 -1.9759230 -1.9759230 -1.9745374 -1.9745374 -1.9730871 -1.9730871 -0.2313135 -0.2313135 -0.1196182 -0.1196182 0.3128308 0.3128308 0.3346028 0.3346028 0.4453645 0.4453645 0.4596552 0.4596552 0.5277222 0.5277222 0.5470885 0.5470885 0.6051184 0.6051184 0.6655472 0.6655472 0.7665385 0.7665385 0.8217186 0.8217186 0.9615910 0.9615910 1.1346141 1.1346141 1.2334543 1.2334543 1.3377017 1.3377017 1.4047333 1.4047333 1.5024303 1.5024303 1.5934458 1.5934458 1.8542925 1.8542925 1.8620510 1.8620510 1.9329241 1.9329241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30341 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250371 -5.7250371 -3.2474700 -3.2474700 -3.2394108 -3.2394108 -3.2139785 -3.2139785 -1.9857474 -1.9857474 -1.9845711 -1.9845711 -1.9822021 -1.9822021 -1.9809989 -1.9809989 -1.9786920 -1.9786920 -1.9784113 -1.9784113 -1.9770634 -1.9770634 -1.9759209 -1.9759209 -1.9745373 -1.9745373 -1.9730867 -1.9730867 -0.2310206 -0.2310206 -0.1192537 -0.1192537 0.3124054 0.3124054 0.3345439 0.3345439 0.4451090 0.4451090 0.4595015 0.4595015 0.5276701 0.5276701 0.5471800 0.5471800 0.6051157 0.6051157 0.6654523 0.6654523 0.7665743 0.7665743 0.8220197 0.8220197 0.9615091 0.9615091 1.1343356 1.1343356 1.2327565 1.2327565 1.3373360 1.3373360 1.4040720 1.4040720 1.5026944 1.5026944 1.5930439 1.5930439 1.8535909 1.8535909 1.8623780 1.8623780 1.9336209 1.9336209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30396 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250365 -5.7250365 -3.2474769 -3.2474769 -3.2394101 -3.2394101 -3.2139779 -3.2139779 -1.9857435 -1.9857435 -1.9845730 -1.9845730 -1.9822039 -1.9822039 -1.9809931 -1.9809931 -1.9786941 -1.9786941 -1.9784129 -1.9784129 -1.9770630 -1.9770630 -1.9759188 -1.9759188 -1.9745372 -1.9745372 -1.9730863 -1.9730863 -0.2307275 -0.2307275 -0.1188888 -0.1188888 0.3119790 0.3119790 0.3344817 0.3344817 0.4448555 0.4448555 0.4593476 0.4593476 0.5276196 0.5276196 0.5472715 0.5472715 0.6051135 0.6051135 0.6653589 0.6653589 0.7666110 0.7666110 0.8223218 0.8223218 0.9614257 0.9614257 1.1340585 1.1340585 1.2320598 1.2320598 1.3369705 1.3369705 1.4034086 1.4034086 1.5029619 1.5029619 1.5926447 1.5926447 1.8528887 1.8528887 1.8627045 1.8627045 1.9343067 1.9343067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30452 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250360 -5.7250360 -3.2474838 -3.2474838 -3.2394093 -3.2394093 -3.2139773 -3.2139773 -1.9857395 -1.9857395 -1.9845749 -1.9845749 -1.9822057 -1.9822057 -1.9809872 -1.9809872 -1.9786962 -1.9786962 -1.9784145 -1.9784145 -1.9770626 -1.9770626 -1.9759167 -1.9759167 -1.9745371 -1.9745371 -1.9730859 -1.9730859 -0.2304343 -0.2304343 -0.1185235 -0.1185235 0.3115516 0.3115516 0.3344163 0.3344163 0.4446040 0.4446040 0.4591934 0.4591934 0.5275706 0.5275706 0.5473630 0.5473630 0.6051117 0.6051117 0.6652669 0.6652669 0.7666484 0.7666484 0.8226247 0.8226247 0.9613407 0.9613407 1.1337827 1.1337827 1.2313640 1.2313640 1.3366051 1.3366051 1.4027432 1.4027432 1.5032327 1.5032327 1.5922482 1.5922482 1.8521859 1.8521859 1.8630307 1.8630307 1.9349816 1.9349816 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30507 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250355 -5.7250355 -3.2474907 -3.2474907 -3.2394086 -3.2394086 -3.2139767 -3.2139767 -1.9857356 -1.9857356 -1.9845768 -1.9845768 -1.9822075 -1.9822075 -1.9809813 -1.9809813 -1.9786983 -1.9786983 -1.9784161 -1.9784161 -1.9770623 -1.9770623 -1.9759146 -1.9759146 -1.9745370 -1.9745370 -1.9730855 -1.9730855 -0.2301409 -0.2301409 -0.1181578 -0.1181578 0.3111232 0.3111232 0.3343477 0.3343477 0.4443546 0.4443546 0.4590389 0.4590389 0.5275233 0.5275233 0.5474543 0.5474543 0.6051103 0.6051103 0.6651765 0.6651765 0.7666865 0.7666865 0.8229286 0.8229286 0.9612541 0.9612541 1.1335082 1.1335082 1.2306693 1.2306693 1.3362399 1.3362399 1.4020759 1.4020759 1.5035069 1.5035069 1.5918544 1.5918544 1.8514825 1.8514825 1.8633564 1.8633564 1.9356455 1.9356455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30562 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250349 -5.7250349 -3.2474976 -3.2474976 -3.2394078 -3.2394078 -3.2139760 -3.2139760 -1.9857316 -1.9857316 -1.9845787 -1.9845787 -1.9822093 -1.9822093 -1.9809755 -1.9809755 -1.9787004 -1.9787004 -1.9784177 -1.9784177 -1.9770619 -1.9770619 -1.9759125 -1.9759125 -1.9745369 -1.9745369 -1.9730851 -1.9730851 -0.2298473 -0.2298473 -0.1177918 -0.1177918 0.3106938 0.3106938 0.3342758 0.3342758 0.4441073 0.4441073 0.4588841 0.4588841 0.5274774 0.5274774 0.5475456 0.5475456 0.6051094 0.6051094 0.6650875 0.6650875 0.7667255 0.7667255 0.8232332 0.8232332 0.9611660 0.9611660 1.1332352 1.1332352 1.2299756 1.2299756 1.3358747 1.3358747 1.4014068 1.4014068 1.5037843 1.5037843 1.5914633 1.5914633 1.8507787 1.8507787 1.8636816 1.8636816 1.9362982 1.9362982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30617 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250344 -5.7250344 -3.2475045 -3.2475045 -3.2394071 -3.2394071 -3.2139754 -3.2139754 -1.9857277 -1.9857277 -1.9845806 -1.9845806 -1.9822112 -1.9822112 -1.9809696 -1.9809696 -1.9787025 -1.9787025 -1.9784193 -1.9784193 -1.9770615 -1.9770615 -1.9759105 -1.9759105 -1.9745368 -1.9745368 -1.9730847 -1.9730847 -0.2295535 -0.2295535 -0.1174254 -0.1174254 0.3102634 0.3102634 0.3342006 0.3342006 0.4438622 0.4438622 0.4587291 0.4587291 0.5274332 0.5274332 0.5476368 0.5476368 0.6051090 0.6051090 0.6649999 0.6649999 0.7667651 0.7667651 0.8235388 0.8235388 0.9610763 0.9610763 1.1329636 1.1329636 1.2292829 1.2292829 1.3355097 1.3355097 1.4007359 1.4007359 1.5040648 1.5040648 1.5910750 1.5910750 1.8500742 1.8500742 1.8640063 1.8640063 1.9369397 1.9369397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30672 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250339 -5.7250339 -3.2475113 -3.2475113 -3.2394063 -3.2394063 -3.2139748 -3.2139748 -1.9857237 -1.9857237 -1.9845825 -1.9845825 -1.9822130 -1.9822130 -1.9809638 -1.9809638 -1.9787045 -1.9787045 -1.9784209 -1.9784209 -1.9770612 -1.9770612 -1.9759084 -1.9759084 -1.9745367 -1.9745367 -1.9730843 -1.9730843 -0.2292596 -0.2292596 -0.1170586 -0.1170586 0.3098320 0.3098320 0.3341221 0.3341221 0.4436193 0.4436193 0.4585738 0.4585738 0.5273904 0.5273904 0.5477280 0.5477280 0.6051091 0.6051091 0.6649138 0.6649138 0.7668055 0.7668055 0.8238451 0.8238451 0.9609849 0.9609849 1.1326934 1.1326934 1.2285912 1.2285912 1.3351448 1.3351448 1.4000633 1.4000633 1.5043485 1.5043485 1.5906894 1.5906894 1.8493693 1.8493693 1.8643305 1.8643305 1.9375700 1.9375700 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30727 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250333 -5.7250333 -3.2475182 -3.2475182 -3.2394056 -3.2394056 -3.2139742 -3.2139742 -1.9857198 -1.9857198 -1.9845844 -1.9845844 -1.9822148 -1.9822148 -1.9809579 -1.9809579 -1.9787066 -1.9787066 -1.9784225 -1.9784225 -1.9770608 -1.9770608 -1.9759063 -1.9759063 -1.9745366 -1.9745366 -1.9730840 -1.9730840 -0.2289655 -0.2289655 -0.1166914 -0.1166914 0.3093997 0.3093997 0.3340402 0.3340402 0.4433785 0.4433785 0.4584183 0.4584183 0.5273492 0.5273492 0.5478190 0.5478190 0.6051096 0.6051096 0.6648292 0.6648292 0.7668467 0.7668467 0.8241523 0.8241523 0.9608920 0.9608920 1.1324247 1.1324247 1.2279006 1.2279006 1.3347799 1.3347799 1.3993891 1.3993891 1.5046351 1.5046351 1.5903066 1.5903066 1.8486639 1.8486639 1.8646542 1.8646542 1.9381890 1.9381890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30782 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250328 -5.7250328 -3.2475250 -3.2475250 -3.2394049 -3.2394049 -3.2139736 -3.2139736 -1.9857159 -1.9857159 -1.9845863 -1.9845863 -1.9822166 -1.9822166 -1.9809521 -1.9809521 -1.9787087 -1.9787087 -1.9784241 -1.9784241 -1.9770604 -1.9770604 -1.9759042 -1.9759042 -1.9745365 -1.9745365 -1.9730836 -1.9730836 -0.2286712 -0.2286712 -0.1163239 -0.1163239 0.3089665 0.3089665 0.3339550 0.3339550 0.4431401 0.4431401 0.4582626 0.4582626 0.5273095 0.5273095 0.5479100 0.5479100 0.6051107 0.6051107 0.6647459 0.6647459 0.7668886 0.7668886 0.8244604 0.8244604 0.9607975 0.9607975 1.1321575 1.1321575 1.2272110 1.2272110 1.3344151 1.3344151 1.3987133 1.3987133 1.5049246 1.5049246 1.5899266 1.5899266 1.8479581 1.8479581 1.8649774 1.8649774 1.9387967 1.9387967 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30837 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250323 -5.7250323 -3.2475319 -3.2475319 -3.2394041 -3.2394041 -3.2139729 -3.2139729 -1.9857120 -1.9857120 -1.9845882 -1.9845882 -1.9822184 -1.9822184 -1.9809463 -1.9809463 -1.9787107 -1.9787107 -1.9784257 -1.9784257 -1.9770601 -1.9770601 -1.9759021 -1.9759021 -1.9745364 -1.9745364 -1.9730832 -1.9730832 -0.2283768 -0.2283768 -0.1159560 -0.1159560 0.3085323 0.3085323 0.3338664 0.3338664 0.4429039 0.4429039 0.4581066 0.4581066 0.5272712 0.5272712 0.5480008 0.5480008 0.6051121 0.6051121 0.6646641 0.6646641 0.7669312 0.7669312 0.8247692 0.8247692 0.9607014 0.9607014 1.1318918 1.1318918 1.2265225 1.2265225 1.3340503 1.3340503 1.3980360 1.3980360 1.5052171 1.5052171 1.5895493 1.5895493 1.8472517 1.8472517 1.8653000 1.8653000 1.9393930 1.9393930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30892 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250317 -5.7250317 -3.2475387 -3.2475387 -3.2394034 -3.2394034 -3.2139723 -3.2139723 -1.9857081 -1.9857081 -1.9845900 -1.9845900 -1.9822202 -1.9822202 -1.9809404 -1.9809404 -1.9787128 -1.9787128 -1.9784273 -1.9784273 -1.9770597 -1.9770597 -1.9759001 -1.9759001 -1.9745363 -1.9745363 -1.9730828 -1.9730828 -0.2280822 -0.2280822 -0.1155877 -0.1155877 0.3080972 0.3080972 0.3337743 0.3337743 0.4426701 0.4426701 0.4579505 0.4579505 0.5272345 0.5272345 0.5480916 0.5480916 0.6051141 0.6051141 0.6645838 0.6645838 0.7669746 0.7669746 0.8250788 0.8250788 0.9606036 0.9606036 1.1316276 1.1316276 1.2258350 1.2258350 1.3336856 1.3336856 1.3973573 1.3973573 1.5055123 1.5055123 1.5891747 1.5891747 1.8465450 1.8465450 1.8656220 1.8656220 1.9399780 1.9399780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30947 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250312 -5.7250312 -3.2475455 -3.2475455 -3.2394026 -3.2394026 -3.2139717 -3.2139717 -1.9857042 -1.9857042 -1.9845919 -1.9845919 -1.9822220 -1.9822220 -1.9809346 -1.9809346 -1.9787148 -1.9787148 -1.9784289 -1.9784289 -1.9770593 -1.9770593 -1.9758980 -1.9758980 -1.9745362 -1.9745362 -1.9730824 -1.9730824 -0.2277874 -0.2277874 -0.1152191 -0.1152191 0.3076612 0.3076612 0.3336789 0.3336789 0.4424386 0.4424386 0.4577942 0.4577942 0.5271991 0.5271991 0.5481823 0.5481823 0.6051165 0.6051165 0.6645048 0.6645048 0.7670187 0.7670187 0.8253892 0.8253892 0.9605042 0.9605042 1.1313650 1.1313650 1.2251486 1.2251486 1.3333209 1.3333209 1.3966772 1.3966772 1.5058103 1.5058103 1.5888030 1.5888030 1.8458378 1.8458378 1.8659433 1.8659433 1.9405515 1.9405515 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31002 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250307 -5.7250307 -3.2475523 -3.2475523 -3.2394019 -3.2394019 -3.2139711 -3.2139711 -1.9857003 -1.9857003 -1.9845938 -1.9845938 -1.9822237 -1.9822237 -1.9809288 -1.9809288 -1.9787169 -1.9787169 -1.9784305 -1.9784305 -1.9770590 -1.9770590 -1.9758959 -1.9758959 -1.9745361 -1.9745361 -1.9730820 -1.9730820 -0.2274926 -0.2274926 -0.1148501 -0.1148501 0.3072243 0.3072243 0.3335801 0.3335801 0.4422095 0.4422095 0.4576377 0.4576377 0.5271652 0.5271652 0.5482729 0.5482729 0.6051194 0.6051194 0.6644272 0.6644272 0.7670635 0.7670635 0.8257004 0.8257004 0.9604031 0.9604031 1.1311039 1.1311039 1.2244634 1.2244634 1.3329561 1.3329561 1.3959958 1.3959958 1.5061110 1.5061110 1.5884341 1.5884341 1.8451302 1.8451302 1.8662641 1.8662641 1.9411137 1.9411137 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31057 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250301 -5.7250301 -3.2475591 -3.2475591 -3.2394012 -3.2394012 -3.2139705 -3.2139705 -1.9856964 -1.9856964 -1.9845956 -1.9845956 -1.9822255 -1.9822255 -1.9809230 -1.9809230 -1.9787189 -1.9787189 -1.9784321 -1.9784321 -1.9770586 -1.9770586 -1.9758938 -1.9758938 -1.9745360 -1.9745360 -1.9730816 -1.9730816 -0.2271975 -0.2271975 -0.1144808 -0.1144808 0.3067865 0.3067865 0.3334777 0.3334777 0.4419828 0.4419828 0.4574810 0.4574810 0.5271327 0.5271327 0.5483634 0.5483634 0.6051228 0.6051228 0.6643510 0.6643510 0.7671090 0.7671090 0.8260124 0.8260124 0.9603004 0.9603004 1.1308445 1.1308445 1.2237792 1.2237792 1.3325914 1.3325914 1.3953131 1.3953131 1.5064144 1.5064144 1.5880679 1.5880679 1.8444223 1.8444223 1.8665842 1.8665842 1.9416643 1.9416643 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31112 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250296 -5.7250296 -3.2475659 -3.2475659 -3.2394004 -3.2394004 -3.2139699 -3.2139699 -1.9856926 -1.9856926 -1.9845975 -1.9845975 -1.9822273 -1.9822273 -1.9809173 -1.9809173 -1.9787210 -1.9787210 -1.9784336 -1.9784336 -1.9770582 -1.9770582 -1.9758918 -1.9758918 -1.9745359 -1.9745359 -1.9730812 -1.9730812 -0.2269023 -0.2269023 -0.1141111 -0.1141111 0.3063478 0.3063478 0.3333720 0.3333720 0.4417585 0.4417585 0.4573242 0.4573242 0.5271016 0.5271016 0.5484537 0.5484537 0.6051267 0.6051267 0.6642762 0.6642762 0.7671553 0.7671553 0.8263251 0.8263251 0.9601961 0.9601961 1.1305866 1.1305866 1.2230961 1.2230961 1.3322266 1.3322266 1.3946293 1.3946293 1.5067203 1.5067203 1.5877046 1.5877046 1.8437140 1.8437140 1.8669035 1.8669035 1.9422036 1.9422036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31167 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250291 -5.7250291 -3.2475727 -3.2475727 -3.2393997 -3.2393997 -3.2139693 -3.2139693 -1.9856887 -1.9856887 -1.9845993 -1.9845993 -1.9822291 -1.9822291 -1.9809115 -1.9809115 -1.9787230 -1.9787230 -1.9784352 -1.9784352 -1.9770579 -1.9770579 -1.9758897 -1.9758897 -1.9745358 -1.9745358 -1.9730808 -1.9730808 -0.2266070 -0.2266070 -0.1137411 -0.1137411 0.3059083 0.3059083 0.3332627 0.3332627 0.4415368 0.4415368 0.4571673 0.4571673 0.5270719 0.5270719 0.5485440 0.5485440 0.6051310 0.6051310 0.6642028 0.6642028 0.7672022 0.7672022 0.8266386 0.8266386 0.9600900 0.9600900 1.1303304 1.1303304 1.2224141 1.2224141 1.3318618 1.3318618 1.3939443 1.3939443 1.5070287 1.5070287 1.5873441 1.5873441 1.8430053 1.8430053 1.8672222 1.8672222 1.9427313 1.9427313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31222 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250285 -5.7250285 -3.2475795 -3.2475795 -3.2393989 -3.2393989 -3.2139687 -3.2139687 -1.9856848 -1.9856848 -1.9846012 -1.9846012 -1.9822309 -1.9822309 -1.9809057 -1.9809057 -1.9787251 -1.9787251 -1.9784368 -1.9784368 -1.9770575 -1.9770575 -1.9758876 -1.9758876 -1.9745357 -1.9745357 -1.9730804 -1.9730804 -0.2263116 -0.2263116 -0.1133707 -0.1133707 0.3054679 0.3054679 0.3331499 0.3331499 0.4413175 0.4413175 0.4570102 0.4570102 0.5270436 0.5270436 0.5486341 0.5486341 0.6051358 0.6051358 0.6641308 0.6641308 0.7672499 0.7672499 0.8269527 0.8269527 0.9599823 0.9599823 1.1300759 1.1300759 1.2217333 1.2217333 1.3314970 1.3314970 1.3932582 1.3932582 1.5073396 1.5073396 1.5869864 1.5869864 1.8422963 1.8422963 1.8675401 1.8675401 1.9432477 1.9432477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31278 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250280 -5.7250280 -3.2475863 -3.2475863 -3.2393982 -3.2393982 -3.2139680 -3.2139680 -1.9856810 -1.9856810 -1.9846030 -1.9846030 -1.9822327 -1.9822327 -1.9809000 -1.9809000 -1.9787271 -1.9787271 -1.9784384 -1.9784384 -1.9770571 -1.9770571 -1.9758855 -1.9758855 -1.9745356 -1.9745356 -1.9730800 -1.9730800 -0.2260160 -0.2260160 -0.1130000 -0.1130000 0.3050267 0.3050267 0.3330336 0.3330336 0.4411008 0.4411008 0.4568530 0.4568530 0.5270166 0.5270166 0.5487242 0.5487242 0.6051411 0.6051411 0.6640601 0.6640601 0.7672983 0.7672983 0.8272677 0.8272677 0.9598729 0.9598729 1.1298231 1.1298231 1.2210536 1.2210536 1.3311321 1.3311321 1.3925711 1.3925711 1.5076529 1.5076529 1.5866316 1.5866316 1.8415870 1.8415870 1.8678572 1.8678572 1.9437526 1.9437526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31333 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250275 -5.7250275 -3.2475930 -3.2475930 -3.2393975 -3.2393975 -3.2139674 -3.2139674 -1.9856772 -1.9856772 -1.9846049 -1.9846049 -1.9822344 -1.9822344 -1.9808942 -1.9808942 -1.9787291 -1.9787291 -1.9784399 -1.9784399 -1.9770568 -1.9770568 -1.9758835 -1.9758835 -1.9745355 -1.9745355 -1.9730796 -1.9730796 -0.2257202 -0.2257202 -0.1126289 -0.1126289 0.3045847 0.3045847 0.3329138 0.3329138 0.4408866 0.4408866 0.4566957 0.4566957 0.5269910 0.5269910 0.5488141 0.5488141 0.6051469 0.6051469 0.6639908 0.6639908 0.7673474 0.7673474 0.8275833 0.8275833 0.9597618 0.9597618 1.1295719 1.1295719 1.2203750 1.2203750 1.3307671 1.3307671 1.3918830 1.3918830 1.5079686 1.5079686 1.5862796 1.5862796 1.8408774 1.8408774 1.8681736 1.8681736 1.9442461 1.9442461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31388 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250269 -5.7250269 -3.2475998 -3.2475998 -3.2393967 -3.2393967 -3.2139668 -3.2139668 -1.9856733 -1.9856733 -1.9846067 -1.9846067 -1.9822362 -1.9822362 -1.9808885 -1.9808885 -1.9787311 -1.9787311 -1.9784415 -1.9784415 -1.9770564 -1.9770564 -1.9758814 -1.9758814 -1.9745354 -1.9745354 -1.9730792 -1.9730792 -0.2254244 -0.2254244 -0.1122575 -0.1122575 0.3041419 0.3041419 0.3327904 0.3327904 0.4406750 0.4406750 0.4565383 0.4565383 0.5269666 0.5269666 0.5489039 0.5489039 0.6051532 0.6051532 0.6639228 0.6639228 0.7673972 0.7673972 0.8278996 0.8278996 0.9596490 0.9596490 1.1293225 1.1293225 1.2196976 1.2196976 1.3304020 1.3304020 1.3911939 1.3911939 1.5082865 1.5082865 1.5859304 1.5859304 1.8401675 1.8401675 1.8684891 1.8684891 1.9447282 1.9447282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31443 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250264 -5.7250264 -3.2476065 -3.2476065 -3.2393960 -3.2393960 -3.2139662 -3.2139662 -1.9856695 -1.9856695 -1.9846085 -1.9846085 -1.9822380 -1.9822380 -1.9808827 -1.9808827 -1.9787332 -1.9787332 -1.9784431 -1.9784431 -1.9770560 -1.9770560 -1.9758793 -1.9758793 -1.9745352 -1.9745352 -1.9730789 -1.9730789 -0.2251284 -0.2251284 -0.1118858 -0.1118858 0.3036982 0.3036982 0.3326635 0.3326635 0.4404660 0.4404660 0.4563809 0.4563809 0.5269436 0.5269436 0.5489936 0.5489936 0.6051599 0.6051599 0.6638561 0.6638561 0.7674477 0.7674477 0.8282167 0.8282167 0.9595345 0.9595345 1.1290749 1.1290749 1.2190214 1.2190214 1.3300368 1.3300368 1.3905040 1.3905040 1.5086068 1.5086068 1.5855841 1.5855841 1.8394574 1.8394574 1.8688037 1.8688037 1.9451989 1.9451989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31498 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250259 -5.7250259 -3.2476132 -3.2476132 -3.2393953 -3.2393953 -3.2139656 -3.2139656 -1.9856657 -1.9856657 -1.9846104 -1.9846104 -1.9822397 -1.9822397 -1.9808770 -1.9808770 -1.9787352 -1.9787352 -1.9784446 -1.9784446 -1.9770557 -1.9770557 -1.9758773 -1.9758773 -1.9745351 -1.9745351 -1.9730785 -1.9730785 -0.2248323 -0.2248323 -0.1115137 -0.1115137 0.3032538 0.3032538 0.3325330 0.3325330 0.4402596 0.4402596 0.4562233 0.4562233 0.5269218 0.5269218 0.5490831 0.5490831 0.6051671 0.6051671 0.6637908 0.6637908 0.7674989 0.7674989 0.8285344 0.8285344 0.9594182 0.9594182 1.1288290 1.1288290 1.2183463 1.2183463 1.3296715 1.3296715 1.3898132 1.3898132 1.5089293 1.5089293 1.5852407 1.5852407 1.8387470 1.8387470 1.8691174 1.8691174 1.9456583 1.9456583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31553 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250254 -5.7250254 -3.2476199 -3.2476199 -3.2393946 -3.2393946 -3.2139650 -3.2139650 -1.9856619 -1.9856619 -1.9846122 -1.9846122 -1.9822415 -1.9822415 -1.9808713 -1.9808713 -1.9787372 -1.9787372 -1.9784462 -1.9784462 -1.9770553 -1.9770553 -1.9758752 -1.9758752 -1.9745350 -1.9745350 -1.9730781 -1.9730781 -0.2245361 -0.2245361 -0.1111413 -0.1111413 0.3028086 0.3028086 0.3323990 0.3323990 0.4400559 0.4400559 0.4560657 0.4560657 0.5269013 0.5269013 0.5491725 0.5491725 0.6051749 0.6051749 0.6637268 0.6637268 0.7675508 0.7675508 0.8288528 0.8288528 0.9593003 0.9593003 1.1285849 1.1285849 1.2176724 1.2176724 1.3293060 1.3293060 1.3891216 1.3891216 1.5092540 1.5092540 1.5849001 1.5849001 1.8380364 1.8380364 1.8694302 1.8694302 1.9461064 1.9461064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31608 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250248 -5.7250248 -3.2476266 -3.2476266 -3.2393938 -3.2393938 -3.2139644 -3.2139644 -1.9856581 -1.9856581 -1.9846140 -1.9846140 -1.9822433 -1.9822433 -1.9808656 -1.9808656 -1.9787392 -1.9787392 -1.9784477 -1.9784477 -1.9770549 -1.9770549 -1.9758731 -1.9758731 -1.9745349 -1.9745349 -1.9730777 -1.9730777 -0.2242398 -0.2242398 -0.1107686 -0.1107686 0.3023627 0.3023627 0.3322613 0.3322613 0.4398549 0.4398549 0.4559081 0.4559081 0.5268821 0.5268821 0.5492618 0.5492618 0.6051831 0.6051831 0.6636641 0.6636641 0.7676034 0.7676034 0.8291718 0.8291718 0.9591806 0.9591806 1.1283426 1.1283426 1.2169996 1.2169996 1.3289404 1.3289404 1.3884293 1.3884293 1.5095807 1.5095807 1.5845624 1.5845624 1.8373255 1.8373255 1.8697420 1.8697420 1.9465433 1.9465433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31663 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250243 -5.7250243 -3.2476333 -3.2476333 -3.2393931 -3.2393931 -3.2139638 -3.2139638 -1.9856543 -1.9856543 -1.9846158 -1.9846158 -1.9822450 -1.9822450 -1.9808599 -1.9808599 -1.9787412 -1.9787412 -1.9784493 -1.9784493 -1.9770546 -1.9770546 -1.9758711 -1.9758711 -1.9745348 -1.9745348 -1.9730773 -1.9730773 -0.2239433 -0.2239433 -0.1103955 -0.1103955 0.3019160 0.3019160 0.3321200 0.3321200 0.4396566 0.4396566 0.4557504 0.4557504 0.5268641 0.5268641 0.5493510 0.5493510 0.6051917 0.6051917 0.6636027 0.6636027 0.7676567 0.7676567 0.8294915 0.8294915 0.9590591 0.9590591 1.1281021 1.1281021 1.2163281 1.2163281 1.3285747 1.3285747 1.3877363 1.3877363 1.5099096 1.5099096 1.5842276 1.5842276 1.8366144 1.8366144 1.8700528 1.8700528 1.9469690 1.9469690 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31718 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250238 -5.7250238 -3.2476400 -3.2476400 -3.2393924 -3.2393924 -3.2139632 -3.2139632 -1.9856505 -1.9856505 -1.9846176 -1.9846176 -1.9822468 -1.9822468 -1.9808542 -1.9808542 -1.9787432 -1.9787432 -1.9784508 -1.9784508 -1.9770542 -1.9770542 -1.9758690 -1.9758690 -1.9745347 -1.9745347 -1.9730769 -1.9730769 -0.2236468 -0.2236468 -0.1100221 -0.1100221 0.3014685 0.3014685 0.3319752 0.3319752 0.4394610 0.4394610 0.4555927 0.4555927 0.5268473 0.5268473 0.5494400 0.5494400 0.6052009 0.6052009 0.6635426 0.6635426 0.7677106 0.7677106 0.8298119 0.8298119 0.9589359 0.9589359 1.1278635 1.1278635 1.2156578 1.2156578 1.3282088 1.3282088 1.3870426 1.3870426 1.5102406 1.5102406 1.5838957 1.5838957 1.8359032 1.8359032 1.8703625 1.8703625 1.9473836 1.9473836 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31773 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250233 -5.7250233 -3.2476467 -3.2476467 -3.2393916 -3.2393916 -3.2139626 -3.2139626 -1.9856467 -1.9856467 -1.9846194 -1.9846194 -1.9822485 -1.9822485 -1.9808485 -1.9808485 -1.9787452 -1.9787452 -1.9784524 -1.9784524 -1.9770539 -1.9770539 -1.9758670 -1.9758670 -1.9745346 -1.9745346 -1.9730765 -1.9730765 -0.2233501 -0.2233501 -0.1096485 -0.1096485 0.3010204 0.3010204 0.3318267 0.3318267 0.4392681 0.4392681 0.4554350 0.4554350 0.5268318 0.5268318 0.5495288 0.5495288 0.6052106 0.6052106 0.6634838 0.6634838 0.7677653 0.7677653 0.8301328 0.8301328 0.9588110 0.9588110 1.1276267 1.1276267 1.2149886 1.2149886 1.3278427 1.3278427 1.3863483 1.3863483 1.5105735 1.5105735 1.5835666 1.5835666 1.8351917 1.8351917 1.8706712 1.8706712 1.9477872 1.9477872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31828 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250228 -5.7250228 -3.2476533 -3.2476533 -3.2393909 -3.2393909 -3.2139620 -3.2139620 -1.9856429 -1.9856429 -1.9846212 -1.9846212 -1.9822503 -1.9822503 -1.9808428 -1.9808428 -1.9787472 -1.9787472 -1.9784539 -1.9784539 -1.9770535 -1.9770535 -1.9758649 -1.9758649 -1.9745345 -1.9745345 -1.9730761 -1.9730761 -0.2230534 -0.2230534 -0.1092745 -0.1092745 0.3005715 0.3005715 0.3316746 0.3316746 0.4390781 0.4390781 0.4552773 0.4552773 0.5268174 0.5268174 0.5496176 0.5496176 0.6052208 0.6052208 0.6634263 0.6634263 0.7678206 0.7678206 0.8304544 0.8304544 0.9586843 0.9586843 1.1273918 1.1273918 1.2143207 1.2143207 1.3274765 1.3274765 1.3856534 1.3856534 1.5109084 1.5109084 1.5832405 1.5832405 1.8344801 1.8344801 1.8709787 1.8709787 1.9481797 1.9481797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31883 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250222 -5.7250222 -3.2476600 -3.2476600 -3.2393902 -3.2393902 -3.2139614 -3.2139614 -1.9856392 -1.9856392 -1.9846230 -1.9846230 -1.9822520 -1.9822520 -1.9808371 -1.9808371 -1.9787491 -1.9787491 -1.9784555 -1.9784555 -1.9770531 -1.9770531 -1.9758628 -1.9758628 -1.9745344 -1.9745344 -1.9730757 -1.9730757 -0.2227565 -0.2227565 -0.1089002 -0.1089002 0.3001219 0.3001219 0.3315189 0.3315189 0.4388908 0.4388908 0.4551196 0.4551196 0.5268042 0.5268042 0.5497061 0.5497061 0.6052314 0.6052314 0.6633700 0.6633700 0.7678766 0.7678766 0.8307766 0.8307766 0.9585558 0.9585558 1.1271588 1.1271588 1.2136541 1.2136541 1.3271100 1.3271100 1.3849579 1.3849579 1.5112452 1.5112452 1.5829173 1.5829173 1.8337683 1.8337683 1.8712851 1.8712851 1.9485614 1.9485614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31938 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250217 -5.7250217 -3.2476666 -3.2476666 -3.2393895 -3.2393895 -3.2139608 -3.2139608 -1.9856354 -1.9856354 -1.9846248 -1.9846248 -1.9822538 -1.9822538 -1.9808315 -1.9808315 -1.9787511 -1.9787511 -1.9784570 -1.9784570 -1.9770528 -1.9770528 -1.9758608 -1.9758608 -1.9745343 -1.9745343 -1.9730753 -1.9730753 -0.2224596 -0.2224596 -0.1085255 -0.1085255 0.2996717 0.2996717 0.3313595 0.3313595 0.4387062 0.4387062 0.4549619 0.4549619 0.5267921 0.5267921 0.5497946 0.5497946 0.6052425 0.6052425 0.6633150 0.6633150 0.7679333 0.7679333 0.8310995 0.8310995 0.9584255 0.9584255 1.1269278 1.1269278 1.2129886 1.2129886 1.3267434 1.3267434 1.3842620 1.3842620 1.5115840 1.5115840 1.5825969 1.5825969 1.8330564 1.8330564 1.8715903 1.8715903 1.9489322 1.9489322 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31993 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250212 -5.7250212 -3.2476733 -3.2476733 -3.2393888 -3.2393888 -3.2139602 -3.2139602 -1.9856317 -1.9856317 -1.9846266 -1.9846266 -1.9822555 -1.9822555 -1.9808258 -1.9808258 -1.9787531 -1.9787531 -1.9784585 -1.9784585 -1.9770524 -1.9770524 -1.9758587 -1.9758587 -1.9745342 -1.9745342 -1.9730749 -1.9730749 -0.2221626 -0.2221626 -0.1081506 -0.1081506 0.2992208 0.2992208 0.3311965 0.3311965 0.4385246 0.4385246 0.4548042 0.4548042 0.5267812 0.5267812 0.5498828 0.5498828 0.6052542 0.6052542 0.6632612 0.6632612 0.7679907 0.7679907 0.8314229 0.8314229 0.9582935 0.9582935 1.1266987 1.1266987 1.2123244 1.2123244 1.3263765 1.3263765 1.3835655 1.3835655 1.5119246 1.5119246 1.5822795 1.5822795 1.8323444 1.8323444 1.8718942 1.8718942 1.9492924 1.9492924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32048 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250207 -5.7250207 -3.2476799 -3.2476799 -3.2393880 -3.2393880 -3.2139596 -3.2139596 -1.9856279 -1.9856279 -1.9846284 -1.9846284 -1.9822572 -1.9822572 -1.9808202 -1.9808202 -1.9787551 -1.9787551 -1.9784601 -1.9784601 -1.9770520 -1.9770520 -1.9758567 -1.9758567 -1.9745341 -1.9745341 -1.9730745 -1.9730745 -0.2218654 -0.2218654 -0.1077754 -0.1077754 0.2987692 0.2987692 0.3310299 0.3310299 0.4383457 0.4383457 0.4546466 0.4546466 0.5267714 0.5267714 0.5499710 0.5499710 0.6052663 0.6052663 0.6632087 0.6632087 0.7680488 0.7680488 0.8317469 0.8317469 0.9581597 0.9581597 1.1264715 1.1264715 1.2116614 1.2116614 1.3260094 1.3260094 1.3828687 1.3828687 1.5122670 1.5122670 1.5819651 1.5819651 1.8316323 1.8316323 1.8721968 1.8721968 1.9496419 1.9496419 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32104 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250202 -5.7250202 -3.2476865 -3.2476865 -3.2393873 -3.2393873 -3.2139590 -3.2139590 -1.9856242 -1.9856242 -1.9846302 -1.9846302 -1.9822590 -1.9822590 -1.9808146 -1.9808146 -1.9787570 -1.9787570 -1.9784616 -1.9784616 -1.9770517 -1.9770517 -1.9758546 -1.9758546 -1.9745339 -1.9745339 -1.9730741 -1.9730741 -0.2215682 -0.2215682 -0.1073999 -0.1073999 0.2983170 0.2983170 0.3308596 0.3308596 0.4381697 0.4381697 0.4544890 0.4544890 0.5267627 0.5267627 0.5500589 0.5500589 0.6052789 0.6052789 0.6631574 0.6631574 0.7681075 0.7681075 0.8320714 0.8320714 0.9580241 0.9580241 1.1262464 1.1262464 1.2109998 1.2109998 1.3256420 1.3256420 1.3821714 1.3821714 1.5126111 1.5126111 1.5816535 1.5816535 1.8309200 1.8309200 1.8724981 1.8724981 1.9499808 1.9499808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32159 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250196 -5.7250196 -3.2476931 -3.2476931 -3.2393866 -3.2393866 -3.2139584 -3.2139584 -1.9856205 -1.9856205 -1.9846319 -1.9846319 -1.9822607 -1.9822607 -1.9808090 -1.9808090 -1.9787590 -1.9787590 -1.9784631 -1.9784631 -1.9770513 -1.9770513 -1.9758526 -1.9758526 -1.9745338 -1.9745338 -1.9730737 -1.9730737 -0.2212710 -0.2212710 -0.1070241 -0.1070241 0.2978641 0.2978641 0.3306856 0.3306856 0.4379966 0.4379966 0.4543315 0.4543315 0.5267551 0.5267551 0.5501467 0.5501467 0.6052920 0.6052920 0.6631073 0.6631073 0.7681669 0.7681669 0.8323966 0.8323966 0.9578866 0.9578866 1.1260232 1.1260232 1.2103393 1.2103393 1.3252744 1.3252744 1.3814738 1.3814738 1.5129571 1.5129571 1.5813449 1.5813449 1.8302077 1.8302077 1.8727981 1.8727981 1.9503094 1.9503094 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32214 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250191 -5.7250191 -3.2476997 -3.2476997 -3.2393859 -3.2393859 -3.2139578 -3.2139578 -1.9856168 -1.9856168 -1.9846337 -1.9846337 -1.9822624 -1.9822624 -1.9808033 -1.9808033 -1.9787609 -1.9787609 -1.9784647 -1.9784647 -1.9770510 -1.9770510 -1.9758505 -1.9758505 -1.9745337 -1.9745337 -1.9730733 -1.9730733 -0.2209736 -0.2209736 -0.1066480 -0.1066480 0.2974106 0.2974106 0.3305080 0.3305080 0.4378263 0.4378263 0.4541740 0.4541740 0.5267485 0.5267485 0.5502344 0.5502344 0.6053056 0.6053056 0.6630585 0.6630585 0.7682269 0.7682269 0.8327222 0.8327222 0.9577474 0.9577474 1.1258020 1.1258020 1.2096802 1.2096802 1.3249066 1.3249066 1.3807758 1.3807758 1.5133047 1.5133047 1.5810392 1.5810392 1.8294953 1.8294953 1.8730965 1.8730965 1.9506276 1.9506276 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32269 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250186 -5.7250186 -3.2477063 -3.2477063 -3.2393852 -3.2393852 -3.2139572 -3.2139572 -1.9856131 -1.9856131 -1.9846354 -1.9846354 -1.9822641 -1.9822641 -1.9807977 -1.9807977 -1.9787629 -1.9787629 -1.9784662 -1.9784662 -1.9770506 -1.9770506 -1.9758485 -1.9758485 -1.9745336 -1.9745336 -1.9730729 -1.9730729 -0.2206762 -0.2206762 -0.1062716 -0.1062716 0.2969565 0.2969565 0.3303268 0.3303268 0.4376589 0.4376589 0.4540167 0.4540167 0.5267430 0.5267430 0.5503218 0.5503218 0.6053197 0.6053197 0.6630108 0.6630108 0.7682876 0.7682876 0.8330485 0.8330485 0.9576064 0.9576064 1.1255829 1.1255829 1.2090223 1.2090223 1.3245384 1.3245384 1.3800776 1.3800776 1.5136541 1.5136541 1.5807365 1.5807365 1.8287829 1.8287829 1.8733936 1.8733936 1.9509357 1.9509357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 109.252851963043 Maximum CPU time: 101.940000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32324 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250181 -5.7250181 -3.2477128 -3.2477128 -3.2393845 -3.2393845 -3.2139566 -3.2139566 -1.9856094 -1.9856094 -1.9846372 -1.9846372 -1.9822659 -1.9822659 -1.9807922 -1.9807922 -1.9787648 -1.9787648 -1.9784677 -1.9784677 -1.9770502 -1.9770502 -1.9758464 -1.9758464 -1.9745335 -1.9745335 -1.9730725 -1.9730725 -0.2203787 -0.2203787 -0.1058950 -0.1058950 0.2965019 0.2965019 0.3301419 0.3301419 0.4374944 0.4374944 0.4538594 0.4538594 0.5267386 0.5267386 0.5504092 0.5504092 0.6053343 0.6053343 0.6629644 0.6629644 0.7683490 0.7683490 0.8333752 0.8333752 0.9574636 0.9574636 1.1253658 1.1253658 1.2083657 1.2083657 1.3241700 1.3241700 1.3793790 1.3793790 1.5140051 1.5140051 1.5804367 1.5804367 1.8280704 1.8280704 1.8736891 1.8736891 1.9512337 1.9512337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32379 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250176 -5.7250176 -3.2477194 -3.2477194 -3.2393837 -3.2393837 -3.2139560 -3.2139560 -1.9856057 -1.9856057 -1.9846390 -1.9846390 -1.9822676 -1.9822676 -1.9807866 -1.9807866 -1.9787668 -1.9787668 -1.9784692 -1.9784692 -1.9770499 -1.9770499 -1.9758444 -1.9758444 -1.9745334 -1.9745334 -1.9730721 -1.9730721 -0.2200811 -0.2200811 -0.1055180 -0.1055180 0.2960466 0.2960466 0.3299534 0.3299534 0.4373328 0.4373328 0.4537022 0.4537022 0.5267352 0.5267352 0.5504963 0.5504963 0.6053494 0.6053494 0.6629191 0.6629191 0.7684110 0.7684110 0.8337025 0.8337025 0.9573189 0.9573189 1.1251508 1.1251508 1.2077104 1.2077104 1.3238013 1.3238013 1.3786803 1.3786803 1.5143577 1.5143577 1.5801398 1.5801398 1.8273578 1.8273578 1.8739830 1.8739830 1.9515217 1.9515217 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32434 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250171 -5.7250171 -3.2477259 -3.2477259 -3.2393830 -3.2393830 -3.2139554 -3.2139554 -1.9856020 -1.9856020 -1.9846407 -1.9846407 -1.9822693 -1.9822693 -1.9807810 -1.9807810 -1.9787687 -1.9787687 -1.9784707 -1.9784707 -1.9770495 -1.9770495 -1.9758424 -1.9758424 -1.9745333 -1.9745333 -1.9730717 -1.9730717 -0.2197835 -0.2197835 -0.1051408 -0.1051408 0.2955908 0.2955908 0.3297612 0.3297612 0.4371742 0.4371742 0.4535451 0.4535451 0.5267328 0.5267328 0.5505833 0.5505833 0.6053649 0.6053649 0.6628751 0.6628751 0.7684737 0.7684737 0.8340303 0.8340303 0.9571724 0.9571724 1.1249378 1.1249378 1.2070565 1.2070565 1.3234323 1.3234323 1.3779813 1.3779813 1.5147119 1.5147119 1.5798460 1.5798460 1.8266453 1.8266453 1.8742753 1.8742753 1.9518000 1.9518000 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32489 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250166 -5.7250166 -3.2477324 -3.2477324 -3.2393823 -3.2393823 -3.2139549 -3.2139549 -1.9855984 -1.9855984 -1.9846424 -1.9846424 -1.9822710 -1.9822710 -1.9807754 -1.9807754 -1.9787707 -1.9787707 -1.9784722 -1.9784722 -1.9770491 -1.9770491 -1.9758403 -1.9758403 -1.9745332 -1.9745332 -1.9730713 -1.9730713 -0.2194859 -0.2194859 -0.1047633 -0.1047633 0.2951344 0.2951344 0.3295654 0.3295654 0.4370185 0.4370185 0.4533882 0.4533882 0.5267314 0.5267314 0.5506700 0.5506700 0.6053810 0.6053810 0.6628322 0.6628322 0.7685371 0.7685371 0.8343586 0.8343586 0.9570241 0.9570241 1.1247270 1.1247270 1.2064038 1.2064038 1.3230629 1.3230629 1.3772822 1.3772822 1.5150676 1.5150676 1.5795550 1.5795550 1.8259327 1.8259327 1.8745659 1.8745659 1.9520686 1.9520686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32544 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250161 -5.7250161 -3.2477390 -3.2477390 -3.2393816 -3.2393816 -3.2139543 -3.2139543 -1.9855947 -1.9855947 -1.9846442 -1.9846442 -1.9822727 -1.9822727 -1.9807699 -1.9807699 -1.9787726 -1.9787726 -1.9784737 -1.9784737 -1.9770488 -1.9770488 -1.9758383 -1.9758383 -1.9745330 -1.9745330 -1.9730709 -1.9730709 -0.2191881 -0.2191881 -0.1043855 -0.1043855 0.2946775 0.2946775 0.3293659 0.3293659 0.4368657 0.4368657 0.4532313 0.4532313 0.5267310 0.5267310 0.5507566 0.5507566 0.6053976 0.6053976 0.6627904 0.6627904 0.7686011 0.7686011 0.8346874 0.8346874 0.9568740 0.9568740 1.1245182 1.1245182 1.2057524 1.2057524 1.3226933 1.3226933 1.3765829 1.3765829 1.5154249 1.5154249 1.5792671 1.5792671 1.8252201 1.8252201 1.8748548 1.8748548 1.9523277 1.9523277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32599 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250155 -5.7250155 -3.2477455 -3.2477455 -3.2393809 -3.2393809 -3.2139537 -3.2139537 -1.9855911 -1.9855911 -1.9846459 -1.9846459 -1.9822744 -1.9822744 -1.9807643 -1.9807643 -1.9787745 -1.9787745 -1.9784752 -1.9784752 -1.9770484 -1.9770484 -1.9758362 -1.9758362 -1.9745329 -1.9745329 -1.9730705 -1.9730705 -0.2188904 -0.2188904 -0.1040075 -0.1040075 0.2942200 0.2942200 0.3291628 0.3291628 0.4367159 0.4367159 0.4530746 0.4530746 0.5267315 0.5267315 0.5508431 0.5508431 0.6054146 0.6054146 0.6627498 0.6627498 0.7686658 0.7686658 0.8350167 0.8350167 0.9567220 0.9567220 1.1243116 1.1243116 1.2051024 1.2051024 1.3223233 1.3223233 1.3758835 1.3758835 1.5157837 1.5157837 1.5789821 1.5789821 1.8245076 1.8245076 1.8751419 1.8751419 1.9525775 1.9525775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32654 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250150 -5.7250150 -3.2477520 -3.2477520 -3.2393802 -3.2393802 -3.2139531 -3.2139531 -1.9855874 -1.9855874 -1.9846476 -1.9846476 -1.9822761 -1.9822761 -1.9807588 -1.9807588 -1.9787764 -1.9787764 -1.9784767 -1.9784767 -1.9770481 -1.9770481 -1.9758342 -1.9758342 -1.9745328 -1.9745328 -1.9730701 -1.9730701 -0.2185925 -0.2185925 -0.1036292 -0.1036292 0.2937620 0.2937620 0.3289561 0.3289561 0.4365690 0.4365690 0.4529181 0.4529181 0.5267330 0.5267330 0.5509293 0.5509293 0.6054322 0.6054322 0.6627104 0.6627104 0.7687311 0.7687311 0.8353465 0.8353465 0.9565682 0.9565682 1.1241072 1.1241072 1.2044538 1.2044538 1.3219530 1.3219530 1.3751840 1.3751840 1.5161440 1.5161440 1.5787001 1.5787001 1.8237950 1.8237950 1.8754272 1.8754272 1.9528180 1.9528180 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32709 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250145 -5.7250145 -3.2477584 -3.2477584 -3.2393795 -3.2393795 -3.2139525 -3.2139525 -1.9855838 -1.9855838 -1.9846493 -1.9846493 -1.9822778 -1.9822778 -1.9807533 -1.9807533 -1.9787783 -1.9787783 -1.9784782 -1.9784782 -1.9770477 -1.9770477 -1.9758322 -1.9758322 -1.9745327 -1.9745327 -1.9730697 -1.9730697 -0.2182947 -0.2182947 -0.1032507 -0.1032507 0.2933036 0.2933036 0.3287458 0.3287458 0.4364250 0.4364250 0.4527617 0.4527617 0.5267355 0.5267355 0.5510154 0.5510154 0.6054502 0.6054502 0.6626721 0.6626721 0.7687971 0.7687971 0.8356767 0.8356767 0.9564126 0.9564126 1.1239049 1.1239049 1.2038064 1.2038064 1.3215823 1.3215823 1.3744845 1.3744845 1.5165058 1.5165058 1.5784211 1.5784211 1.8230825 1.8230825 1.8757106 1.8757106 1.9530495 1.9530495 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32764 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250140 -5.7250140 -3.2477649 -3.2477649 -3.2393788 -3.2393788 -3.2139519 -3.2139519 -1.9855802 -1.9855802 -1.9846511 -1.9846511 -1.9822795 -1.9822795 -1.9807478 -1.9807478 -1.9787803 -1.9787803 -1.9784797 -1.9784797 -1.9770473 -1.9770473 -1.9758302 -1.9758302 -1.9745326 -1.9745326 -1.9730693 -1.9730693 -0.2179968 -0.2179968 -0.1028719 -0.1028719 0.2928446 0.2928446 0.3285318 0.3285318 0.4362840 0.4362840 0.4526054 0.4526054 0.5267388 0.5267388 0.5511013 0.5511013 0.6054688 0.6054688 0.6626349 0.6626349 0.7688637 0.7688637 0.8360074 0.8360074 0.9562551 0.9562551 1.1237047 1.1237047 1.2031605 1.2031605 1.3212113 1.3212113 1.3737849 1.3737849 1.5168689 1.5168689 1.5781450 1.5781450 1.8223700 1.8223700 1.8759920 1.8759920 1.9532721 1.9532721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32819 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250135 -5.7250135 -3.2477714 -3.2477714 -3.2393781 -3.2393781 -3.2139513 -3.2139513 -1.9855766 -1.9855766 -1.9846528 -1.9846528 -1.9822812 -1.9822812 -1.9807423 -1.9807423 -1.9787822 -1.9787822 -1.9784812 -1.9784812 -1.9770470 -1.9770470 -1.9758281 -1.9758281 -1.9745325 -1.9745325 -1.9730689 -1.9730689 -0.2176989 -0.2176989 -0.1024928 -0.1024928 0.2923852 0.2923852 0.3283143 0.3283143 0.4361460 0.4361460 0.4524494 0.4524494 0.5267431 0.5267431 0.5511869 0.5511869 0.6054878 0.6054878 0.6625989 0.6625989 0.7689310 0.7689310 0.8363385 0.8363385 0.9560957 0.9560957 1.1235068 1.1235068 1.2025158 1.2025158 1.3208399 1.3208399 1.3730853 1.3730853 1.5172335 1.5172335 1.5778720 1.5778720 1.8216576 1.8216576 1.8762714 1.8762714 1.9534860 1.9534860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32874 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250130 -5.7250130 -3.2477778 -3.2477778 -3.2393774 -3.2393774 -3.2139508 -3.2139508 -1.9855730 -1.9855730 -1.9846545 -1.9846545 -1.9822829 -1.9822829 -1.9807368 -1.9807368 -1.9787841 -1.9787841 -1.9784827 -1.9784827 -1.9770466 -1.9770466 -1.9758261 -1.9758261 -1.9745323 -1.9745323 -1.9730685 -1.9730685 -0.2174009 -0.2174009 -0.1021135 -0.1021135 0.2919253 0.2919253 0.3280931 0.3280931 0.4360110 0.4360110 0.4522935 0.4522935 0.5267482 0.5267482 0.5512724 0.5512724 0.6055073 0.6055073 0.6625639 0.6625639 0.7689989 0.7689989 0.8366701 0.8366701 0.9559345 0.9559345 1.1233111 1.1233111 1.2018726 1.2018726 1.3204682 1.3204682 1.3723857 1.3723857 1.5175994 1.5175994 1.5776019 1.5776019 1.8209453 1.8209453 1.8765488 1.8765488 1.9536913 1.9536913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32930 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250125 -5.7250125 -3.2477843 -3.2477843 -3.2393767 -3.2393767 -3.2139502 -3.2139502 -1.9855694 -1.9855694 -1.9846562 -1.9846562 -1.9822846 -1.9822846 -1.9807313 -1.9807313 -1.9787859 -1.9787859 -1.9784842 -1.9784842 -1.9770463 -1.9770463 -1.9758241 -1.9758241 -1.9745322 -1.9745322 -1.9730681 -1.9730681 -0.2171029 -0.2171029 -0.1017340 -0.1017340 0.2914649 0.2914649 0.3278684 0.3278684 0.4358789 0.4358789 0.4521378 0.4521378 0.5267542 0.5267542 0.5513577 0.5513577 0.6055274 0.6055274 0.6625301 0.6625301 0.7690675 0.7690675 0.8370021 0.8370021 0.9557714 0.9557714 1.1231176 1.1231176 1.2012307 1.2012307 1.3200961 1.3200961 1.3716862 1.3716862 1.5179667 1.5179667 1.5773348 1.5773348 1.8202330 1.8202330 1.8768239 1.8768239 1.9538882 1.9538882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32985 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250120 -5.7250120 -3.2477907 -3.2477907 -3.2393760 -3.2393760 -3.2139496 -3.2139496 -1.9855658 -1.9855658 -1.9846579 -1.9846579 -1.9822862 -1.9822862 -1.9807258 -1.9807258 -1.9787878 -1.9787878 -1.9784856 -1.9784856 -1.9770459 -1.9770459 -1.9758221 -1.9758221 -1.9745321 -1.9745321 -1.9730677 -1.9730677 -0.2168049 -0.2168049 -0.1013542 -0.1013542 0.2910041 0.2910041 0.3276401 0.3276401 0.4357498 0.4357498 0.4519823 0.4519823 0.5267611 0.5267611 0.5514428 0.5514428 0.6055479 0.6055479 0.6624973 0.6624973 0.7691367 0.7691367 0.8373345 0.8373345 0.9556065 0.9556065 1.1229263 1.1229263 1.2005902 1.2005902 1.3197235 1.3197235 1.3709867 1.3709867 1.5183353 1.5183353 1.5770707 1.5770707 1.8195209 1.8195209 1.8770969 1.8770969 1.9540770 1.9540770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33040 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250115 -5.7250115 -3.2477971 -3.2477971 -3.2393753 -3.2393753 -3.2139490 -3.2139490 -1.9855622 -1.9855622 -1.9846595 -1.9846595 -1.9822879 -1.9822879 -1.9807204 -1.9807204 -1.9787897 -1.9787897 -1.9784871 -1.9784871 -1.9770456 -1.9770456 -1.9758200 -1.9758200 -1.9745320 -1.9745320 -1.9730673 -1.9730673 -0.2165069 -0.2165069 -0.1009741 -0.1009741 0.2905429 0.2905429 0.3274082 0.3274082 0.4356236 0.4356236 0.4518270 0.4518270 0.5267688 0.5267688 0.5515277 0.5515277 0.6055689 0.6055689 0.6624656 0.6624656 0.7692065 0.7692065 0.8376674 0.8376674 0.9554398 0.9554398 1.1227372 1.1227372 1.1999511 1.1999511 1.3193506 1.3193506 1.3702874 1.3702874 1.5187052 1.5187052 1.5768096 1.5768096 1.8188088 1.8188088 1.8773677 1.8773677 1.9542577 1.9542577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33095 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250110 -5.7250110 -3.2478035 -3.2478035 -3.2393746 -3.2393746 -3.2139484 -3.2139484 -1.9855587 -1.9855587 -1.9846612 -1.9846612 -1.9822896 -1.9822896 -1.9807149 -1.9807149 -1.9787916 -1.9787916 -1.9784886 -1.9784886 -1.9770452 -1.9770452 -1.9758180 -1.9758180 -1.9745319 -1.9745319 -1.9730669 -1.9730669 -0.2162089 -0.2162089 -0.1005939 -0.1005939 0.2900813 0.2900813 0.3271728 0.3271728 0.4355004 0.4355004 0.4516719 0.4516719 0.5267774 0.5267774 0.5516124 0.5516124 0.6055904 0.6055904 0.6624350 0.6624350 0.7692770 0.7692770 0.8380006 0.8380006 0.9552711 0.9552711 1.1225504 1.1225504 1.1993134 1.1993134 1.3189773 1.3189773 1.3695881 1.3695881 1.5190764 1.5190764 1.5765515 1.5765515 1.8180968 1.8180968 1.8776361 1.8776361 1.9544306 1.9544306 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33150 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250105 -5.7250105 -3.2478099 -3.2478099 -3.2393739 -3.2393739 -3.2139479 -3.2139479 -1.9855551 -1.9855551 -1.9846629 -1.9846629 -1.9822913 -1.9822913 -1.9807095 -1.9807095 -1.9787935 -1.9787935 -1.9784901 -1.9784901 -1.9770448 -1.9770448 -1.9758160 -1.9758160 -1.9745318 -1.9745318 -1.9730665 -1.9730665 -0.2159109 -0.2159109 -0.1002134 -0.1002134 0.2896193 0.2896193 0.3269339 0.3269339 0.4353802 0.4353802 0.4515170 0.4515170 0.5267867 0.5267867 0.5516969 0.5516969 0.6056124 0.6056124 0.6624055 0.6624055 0.7693481 0.7693481 0.8383342 0.8383342 0.9551006 0.9551006 1.1223659 1.1223659 1.1986771 1.1986771 1.3186036 1.3186036 1.3688890 1.3688890 1.5194488 1.5194488 1.5762964 1.5762964 1.8173850 1.8173850 1.8779020 1.8779020 1.9545958 1.9545958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33205 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250100 -5.7250100 -3.2478162 -3.2478162 -3.2393732 -3.2393732 -3.2139473 -3.2139473 -1.9855516 -1.9855516 -1.9846646 -1.9846646 -1.9822929 -1.9822929 -1.9807041 -1.9807041 -1.9787953 -1.9787953 -1.9784915 -1.9784915 -1.9770445 -1.9770445 -1.9758140 -1.9758140 -1.9745316 -1.9745316 -1.9730661 -1.9730661 -0.2156128 -0.2156128 -0.0998327 -0.0998327 0.2891569 0.2891569 0.3266914 0.3266914 0.4352629 0.4352629 0.4513624 0.4513624 0.5267969 0.5267969 0.5517812 0.5517812 0.6056350 0.6056350 0.6623770 0.6623770 0.7694199 0.7694199 0.8386682 0.8386682 0.9549283 0.9549283 1.1221837 1.1221837 1.1980422 1.1980422 1.3182295 1.3182295 1.3681901 1.3681901 1.5198225 1.5198225 1.5760444 1.5760444 1.8166733 1.8166733 1.8781656 1.8781656 1.9547536 1.9547536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33260 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250095 -5.7250095 -3.2478226 -3.2478226 -3.2393725 -3.2393725 -3.2139467 -3.2139467 -1.9855480 -1.9855480 -1.9846662 -1.9846662 -1.9822946 -1.9822946 -1.9806987 -1.9806987 -1.9787972 -1.9787972 -1.9784930 -1.9784930 -1.9770441 -1.9770441 -1.9758120 -1.9758120 -1.9745315 -1.9745315 -1.9730657 -1.9730657 -0.2153148 -0.2153148 -0.0994518 -0.0994518 0.2886941 0.2886941 0.3264454 0.3264454 0.4351486 0.4351486 0.4512080 0.4512080 0.5268078 0.5268078 0.5518653 0.5518653 0.6056579 0.6056579 0.6623496 0.6623496 0.7694923 0.7694923 0.8390026 0.8390026 0.9547541 0.9547541 1.1220038 1.1220038 1.1974088 1.1974088 1.3178549 1.3178549 1.3674913 1.3674913 1.5201974 1.5201974 1.5757953 1.5757953 1.8159617 1.8159617 1.8784266 1.8784266 1.9549042 1.9549042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33315 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250090 -5.7250090 -3.2478289 -3.2478289 -3.2393718 -3.2393718 -3.2139461 -3.2139461 -1.9855445 -1.9855445 -1.9846679 -1.9846679 -1.9822962 -1.9822962 -1.9806933 -1.9806933 -1.9787991 -1.9787991 -1.9784944 -1.9784944 -1.9770438 -1.9770438 -1.9758100 -1.9758100 -1.9745314 -1.9745314 -1.9730653 -1.9730653 -0.2150167 -0.2150167 -0.0990706 -0.0990706 0.2882310 0.2882310 0.3261960 0.3261960 0.4350372 0.4350372 0.4510539 0.4510539 0.5268196 0.5268196 0.5519492 0.5519492 0.6056814 0.6056814 0.6623232 0.6623232 0.7695653 0.7695653 0.8393373 0.8393373 0.9545780 0.9545780 1.1218262 1.1218262 1.1967767 1.1967767 1.3174799 1.3174799 1.3667928 1.3667928 1.5205735 1.5205735 1.5755492 1.5755492 1.8152503 1.8152503 1.8786850 1.8786850 1.9550477 1.9550477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33370 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250085 -5.7250085 -3.2478353 -3.2478353 -3.2393711 -3.2393711 -3.2139456 -3.2139456 -1.9855410 -1.9855410 -1.9846695 -1.9846695 -1.9822979 -1.9822979 -1.9806879 -1.9806879 -1.9788009 -1.9788009 -1.9784959 -1.9784959 -1.9770434 -1.9770434 -1.9758080 -1.9758080 -1.9745313 -1.9745313 -1.9730649 -1.9730649 -0.2147187 -0.2147187 -0.0986893 -0.0986893 0.2877675 0.2877675 0.3259430 0.3259430 0.4349288 0.4349288 0.4509000 0.4509000 0.5268320 0.5268320 0.5520329 0.5520329 0.6057054 0.6057054 0.6622979 0.6622979 0.7696390 0.7696390 0.8396724 0.8396724 0.9544000 0.9544000 1.1216509 1.1216509 1.1961461 1.1961461 1.3171045 1.3171045 1.3660944 1.3660944 1.5209507 1.5209507 1.5753061 1.5753061 1.8145390 1.8145390 1.8789407 1.8789407 1.9551843 1.9551843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33425 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250080 -5.7250080 -3.2478416 -3.2478416 -3.2393705 -3.2393705 -3.2139450 -3.2139450 -1.9855375 -1.9855375 -1.9846712 -1.9846712 -1.9822995 -1.9822995 -1.9806825 -1.9806825 -1.9788028 -1.9788028 -1.9784973 -1.9784973 -1.9770431 -1.9770431 -1.9758060 -1.9758060 -1.9745312 -1.9745312 -1.9730645 -1.9730645 -0.2144207 -0.2144207 -0.0983077 -0.0983077 0.2873037 0.2873037 0.3256866 0.3256866 0.4348233 0.4348233 0.4507463 0.4507463 0.5268453 0.5268453 0.5521163 0.5521163 0.6057299 0.6057299 0.6622735 0.6622735 0.7697133 0.7697133 0.8400079 0.8400079 0.9542202 0.9542202 1.1214779 1.1214779 1.1955170 1.1955170 1.3167286 1.3167286 1.3653964 1.3653964 1.5213291 1.5213291 1.5750661 1.5750661 1.8138279 1.8138279 1.8791936 1.8791936 1.9553143 1.9553143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33480 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250075 -5.7250075 -3.2478479 -3.2478479 -3.2393698 -3.2393698 -3.2139444 -3.2139444 -1.9855340 -1.9855340 -1.9846728 -1.9846728 -1.9823012 -1.9823012 -1.9806771 -1.9806771 -1.9788046 -1.9788046 -1.9784988 -1.9784988 -1.9770427 -1.9770427 -1.9758040 -1.9758040 -1.9745310 -1.9745310 -1.9730641 -1.9730641 -0.2141227 -0.2141227 -0.0979259 -0.0979259 0.2868396 0.2868396 0.3254268 0.3254268 0.4347208 0.4347208 0.4505929 0.4505929 0.5268592 0.5268592 0.5521996 0.5521996 0.6057549 0.6057549 0.6622502 0.6622502 0.7697882 0.7697882 0.8403436 0.8403436 0.9540385 0.9540385 1.1213073 1.1213073 1.1948893 1.1948893 1.3163523 1.3163523 1.3646986 1.3646986 1.5217086 1.5217086 1.5748291 1.5748291 1.8131170 1.8131170 1.8794437 1.8794437 1.9554378 1.9554378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33535 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250070 -5.7250070 -3.2478542 -3.2478542 -3.2393691 -3.2393691 -3.2139439 -3.2139439 -1.9855305 -1.9855305 -1.9846745 -1.9846745 -1.9823028 -1.9823028 -1.9806718 -1.9806718 -1.9788065 -1.9788065 -1.9785002 -1.9785002 -1.9770424 -1.9770424 -1.9758020 -1.9758020 -1.9745309 -1.9745309 -1.9730637 -1.9730637 -0.2138247 -0.2138247 -0.0975440 -0.0975440 0.2863752 0.2863752 0.3251636 0.3251636 0.4346211 0.4346211 0.4504398 0.4504398 0.5268739 0.5268739 0.5522826 0.5522826 0.6057803 0.6057803 0.6622279 0.6622279 0.7698638 0.7698638 0.8406797 0.8406797 0.9538550 0.9538550 1.1211390 1.1211390 1.1942630 1.1942630 1.3159755 1.3159755 1.3640011 1.3640011 1.5220893 1.5220893 1.5745951 1.5745951 1.8124063 1.8124063 1.8796909 1.8796909 1.9555551 1.9555551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33590 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250065 -5.7250065 -3.2478605 -3.2478605 -3.2393684 -3.2393684 -3.2139433 -3.2139433 -1.9855271 -1.9855271 -1.9846761 -1.9846761 -1.9823045 -1.9823045 -1.9806664 -1.9806664 -1.9788083 -1.9788083 -1.9785017 -1.9785017 -1.9770420 -1.9770420 -1.9758000 -1.9758000 -1.9745308 -1.9745308 -1.9730633 -1.9730633 -0.2135267 -0.2135267 -0.0971618 -0.0971618 0.2859105 0.2859105 0.3248969 0.3248969 0.4345244 0.4345244 0.4502870 0.4502870 0.5268893 0.5268893 0.5523654 0.5523654 0.6058063 0.6058063 0.6622065 0.6622065 0.7699399 0.7699399 0.8410161 0.8410161 0.9536695 0.9536695 1.1209731 1.1209731 1.1936383 1.1936383 1.3155983 1.3155983 1.3633039 1.3633039 1.5224710 1.5224710 1.5743641 1.5743641 1.8116957 1.8116957 1.8799352 1.8799352 1.9556663 1.9556663 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33645 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250061 -5.7250061 -3.2478668 -3.2478668 -3.2393677 -3.2393677 -3.2139427 -3.2139427 -1.9855236 -1.9855236 -1.9846777 -1.9846777 -1.9823061 -1.9823061 -1.9806611 -1.9806611 -1.9788101 -1.9788101 -1.9785031 -1.9785031 -1.9770416 -1.9770416 -1.9757980 -1.9757980 -1.9745307 -1.9745307 -1.9730629 -1.9730629 -0.2132288 -0.2132288 -0.0967794 -0.0967794 0.2854455 0.2854455 0.3246269 0.3246269 0.4344306 0.4344306 0.4501345 0.4501345 0.5269053 0.5269053 0.5524480 0.5524480 0.6058327 0.6058327 0.6621862 0.6621862 0.7700168 0.7700168 0.8413528 0.8413528 0.9534822 0.9534822 1.1208096 1.1208096 1.1930149 1.1930149 1.3152206 1.3152206 1.3626070 1.3626070 1.5228538 1.5228538 1.5741361 1.5741361 1.8109854 1.8109854 1.8801764 1.8801764 1.9557717 1.9557717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33700 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250056 -5.7250056 -3.2478730 -3.2478730 -3.2393670 -3.2393670 -3.2139422 -3.2139422 -1.9855201 -1.9855201 -1.9846793 -1.9846793 -1.9823077 -1.9823077 -1.9806557 -1.9806557 -1.9788119 -1.9788119 -1.9785046 -1.9785046 -1.9770413 -1.9770413 -1.9757960 -1.9757960 -1.9745305 -1.9745305 -1.9730625 -1.9730625 -0.2129309 -0.2129309 -0.0963969 -0.0963969 0.2849803 0.2849803 0.3243535 0.3243535 0.4343397 0.4343397 0.4499822 0.4499822 0.5269221 0.5269221 0.5525303 0.5525303 0.6058597 0.6058597 0.6621668 0.6621668 0.7700942 0.7700942 0.8416899 0.8416899 0.9532931 0.9532931 1.1206484 1.1206484 1.1923931 1.1923931 1.3148424 1.3148424 1.3619105 1.3619105 1.5232377 1.5232377 1.5739111 1.5739111 1.8102753 1.8102753 1.8804144 1.8804144 1.9558715 1.9558715 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33756 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250051 -5.7250051 -3.2478793 -3.2478793 -3.2393664 -3.2393664 -3.2139416 -3.2139416 -1.9855167 -1.9855167 -1.9846809 -1.9846809 -1.9823094 -1.9823094 -1.9806504 -1.9806504 -1.9788138 -1.9788138 -1.9785060 -1.9785060 -1.9770409 -1.9770409 -1.9757940 -1.9757940 -1.9745304 -1.9745304 -1.9730621 -1.9730621 -0.2126331 -0.2126331 -0.0960141 -0.0960141 0.2845148 0.2845148 0.3240768 0.3240768 0.4342517 0.4342517 0.4498303 0.4498303 0.5269395 0.5269395 0.5526124 0.5526124 0.6058871 0.6058871 0.6621484 0.6621484 0.7701723 0.7701723 0.8420272 0.8420272 0.9531021 0.9531021 1.1204897 1.1204897 1.1917728 1.1917728 1.3144638 1.3144638 1.3612143 1.3612143 1.5236225 1.5236225 1.5736892 1.5736892 1.8095654 1.8095654 1.8806492 1.8806492 1.9559660 1.9559660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33811 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250046 -5.7250046 -3.2478855 -3.2478855 -3.2393657 -3.2393657 -3.2139410 -3.2139410 -1.9855133 -1.9855133 -1.9846825 -1.9846825 -1.9823110 -1.9823110 -1.9806451 -1.9806451 -1.9788156 -1.9788156 -1.9785074 -1.9785074 -1.9770406 -1.9770406 -1.9757920 -1.9757920 -1.9745303 -1.9745303 -1.9730617 -1.9730617 -0.2123352 -0.2123352 -0.0956312 -0.0956312 0.2840491 0.2840491 0.3237968 0.3237968 0.4341665 0.4341665 0.4496786 0.4496786 0.5269575 0.5269575 0.5526943 0.5526943 0.6059150 0.6059150 0.6621310 0.6621310 0.7702510 0.7702510 0.8423647 0.8423647 0.9529092 0.9529092 1.1203333 1.1203333 1.1911539 1.1911539 1.3140846 1.3140846 1.3605186 1.3605186 1.5240084 1.5240084 1.5734703 1.5734703 1.8088558 1.8088558 1.8808807 1.8808807 1.9560552 1.9560552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33866 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250041 -5.7250041 -3.2478917 -3.2478917 -3.2393650 -3.2393650 -3.2139405 -3.2139405 -1.9855098 -1.9855098 -1.9846841 -1.9846841 -1.9823126 -1.9823126 -1.9806398 -1.9806398 -1.9788174 -1.9788174 -1.9785088 -1.9785088 -1.9770402 -1.9770402 -1.9757900 -1.9757900 -1.9745302 -1.9745302 -1.9730613 -1.9730613 -0.2120375 -0.2120375 -0.0952481 -0.0952481 0.2835832 0.2835832 0.3235135 0.3235135 0.4340842 0.4340842 0.4495273 0.4495273 0.5269762 0.5269762 0.5527760 0.5527760 0.6059434 0.6059434 0.6621145 0.6621145 0.7703303 0.7703303 0.8427026 0.8427026 0.9527144 0.9527144 1.1201794 1.1201794 1.1905366 1.1905366 1.3137050 1.3137050 1.3598232 1.3598232 1.5243953 1.5243953 1.5732544 1.5732544 1.8081464 1.8081464 1.8811089 1.8811089 1.9561395 1.9561395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33921 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250036 -5.7250036 -3.2478979 -3.2478979 -3.2393643 -3.2393643 -3.2139399 -3.2139399 -1.9855064 -1.9855064 -1.9846857 -1.9846857 -1.9823142 -1.9823142 -1.9806346 -1.9806346 -1.9788192 -1.9788192 -1.9785103 -1.9785103 -1.9770399 -1.9770399 -1.9757881 -1.9757881 -1.9745301 -1.9745301 -1.9730609 -1.9730609 -0.2117398 -0.2117398 -0.0948649 -0.0948649 0.2831170 0.2831170 0.3232270 0.3232270 0.4340047 0.4340047 0.4493763 0.4493763 0.5269955 0.5269955 0.5528575 0.5528575 0.6059723 0.6059723 0.6620990 0.6620990 0.7704102 0.7704102 0.8430407 0.8430407 0.9525178 0.9525178 1.1200279 1.1200279 1.1899207 1.1899207 1.3133249 1.3133249 1.3591283 1.3591283 1.5247832 1.5247832 1.5730415 1.5730415 1.8074372 1.8074372 1.8813335 1.8813335 1.9562190 1.9562190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33976 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250031 -5.7250031 -3.2479041 -3.2479041 -3.2393637 -3.2393637 -3.2139393 -3.2139393 -1.9855030 -1.9855030 -1.9846873 -1.9846873 -1.9823158 -1.9823158 -1.9806293 -1.9806293 -1.9788210 -1.9788210 -1.9785117 -1.9785117 -1.9770395 -1.9770395 -1.9757861 -1.9757861 -1.9745299 -1.9745299 -1.9730605 -1.9730605 -0.2114421 -0.2114421 -0.0944815 -0.0944815 0.2826507 0.2826507 0.3229372 0.3229372 0.4339281 0.4339281 0.4492256 0.4492256 0.5270155 0.5270155 0.5529387 0.5529387 0.6060017 0.6060017 0.6620844 0.6620844 0.7704908 0.7704908 0.8433790 0.8433790 0.9523194 0.9523194 1.1198788 1.1198788 1.1893064 1.1893064 1.3129443 1.3129443 1.3584338 1.3584338 1.5251721 1.5251721 1.5728317 1.5728317 1.8067283 1.8067283 1.8815547 1.8815547 1.9562940 1.9562940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34031 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250026 -5.7250026 -3.2479103 -3.2479103 -3.2393630 -3.2393630 -3.2139388 -3.2139388 -1.9854996 -1.9854996 -1.9846889 -1.9846889 -1.9823174 -1.9823174 -1.9806240 -1.9806240 -1.9788228 -1.9788228 -1.9785131 -1.9785131 -1.9770392 -1.9770392 -1.9757841 -1.9757841 -1.9745298 -1.9745298 -1.9730601 -1.9730601 -0.2111445 -0.2111445 -0.0940979 -0.0940979 0.2821841 0.2821841 0.3226441 0.3226441 0.4338543 0.4338543 0.4490753 0.4490753 0.5270360 0.5270360 0.5530196 0.5530196 0.6060315 0.6060315 0.6620707 0.6620707 0.7705719 0.7705719 0.8437176 0.8437176 0.9521191 0.9521191 1.1197322 1.1197322 1.1886936 1.1886936 1.3125632 1.3125632 1.3577398 1.3577398 1.5255618 1.5255618 1.5726249 1.5726249 1.8060197 1.8060197 1.8817721 1.8817721 1.9563647 1.9563647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34086 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250022 -5.7250022 -3.2479164 -3.2479164 -3.2393623 -3.2393623 -3.2139382 -3.2139382 -1.9854963 -1.9854963 -1.9846905 -1.9846905 -1.9823190 -1.9823190 -1.9806188 -1.9806188 -1.9788245 -1.9788245 -1.9785145 -1.9785145 -1.9770388 -1.9770388 -1.9757821 -1.9757821 -1.9745297 -1.9745297 -1.9730597 -1.9730597 -0.2108470 -0.2108470 -0.0937141 -0.0937141 0.2817174 0.2817174 0.3223479 0.3223479 0.4337833 0.4337833 0.4489253 0.4489253 0.5270571 0.5270571 0.5531004 0.5531004 0.6060619 0.6060619 0.6620579 0.6620579 0.7706537 0.7706537 0.8440565 0.8440565 0.9519169 0.9519169 1.1195880 1.1195880 1.1880823 1.1880823 1.3121816 1.3121816 1.3570463 1.3570463 1.5259526 1.5259526 1.5724211 1.5724211 1.8053114 1.8053114 1.8819859 1.8819859 1.9564313 1.9564313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34141 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250017 -5.7250017 -3.2479226 -3.2479226 -3.2393616 -3.2393616 -3.2139377 -3.2139377 -1.9854929 -1.9854929 -1.9846920 -1.9846920 -1.9823206 -1.9823206 -1.9806136 -1.9806136 -1.9788263 -1.9788263 -1.9785159 -1.9785159 -1.9770385 -1.9770385 -1.9757802 -1.9757802 -1.9745295 -1.9745295 -1.9730593 -1.9730593 -0.2105495 -0.2105495 -0.0933302 -0.0933302 0.2812506 0.2812506 0.3220486 0.3220486 0.4337151 0.4337151 0.4487756 0.4487756 0.5270788 0.5270788 0.5531809 0.5531809 0.6060927 0.6060927 0.6620461 0.6620461 0.7707362 0.7707362 0.8443955 0.8443955 0.9517129 0.9517129 1.1194463 1.1194463 1.1874726 1.1874726 1.3117995 1.3117995 1.3563532 1.3563532 1.5263442 1.5263442 1.5722203 1.5722203 1.8046033 1.8046033 1.8821958 1.8821958 1.9564940 1.9564940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34196 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250012 -5.7250012 -3.2479287 -3.2479287 -3.2393610 -3.2393610 -3.2139371 -3.2139371 -1.9854895 -1.9854895 -1.9846936 -1.9846936 -1.9823222 -1.9823222 -1.9806084 -1.9806084 -1.9788281 -1.9788281 -1.9785173 -1.9785173 -1.9770381 -1.9770381 -1.9757782 -1.9757782 -1.9745294 -1.9745294 -1.9730589 -1.9730589 -0.2102521 -0.2102521 -0.0929462 -0.0929462 0.2807836 0.2807836 0.3217461 0.3217461 0.4336496 0.4336496 0.4486263 0.4486263 0.5271010 0.5271010 0.5532611 0.5532611 0.6061240 0.6061240 0.6620351 0.6620351 0.7708192 0.7708192 0.8447348 0.8447348 0.9515070 0.9515070 1.1193070 1.1193070 1.1868644 1.1868644 1.3114168 1.3114168 1.3556607 1.3556607 1.5267367 1.5267367 1.5720226 1.5720226 1.8038956 1.8038956 1.8824019 1.8824019 1.9565531 1.9565531 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34251 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250007 -5.7250007 -3.2479349 -3.2479349 -3.2393603 -3.2393603 -3.2139366 -3.2139366 -1.9854862 -1.9854862 -1.9846952 -1.9846952 -1.9823238 -1.9823238 -1.9806031 -1.9806031 -1.9788299 -1.9788299 -1.9785187 -1.9785187 -1.9770378 -1.9770378 -1.9757762 -1.9757762 -1.9745293 -1.9745293 -1.9730585 -1.9730585 -0.2099548 -0.2099548 -0.0925620 -0.0925620 0.2803165 0.2803165 0.3214404 0.3214404 0.4335869 0.4335869 0.4484773 0.4484773 0.5271238 0.5271238 0.5533412 0.5533412 0.6061558 0.6061558 0.6620250 0.6620250 0.7709028 0.7709028 0.8450743 0.8450743 0.9512993 0.9512993 1.1191702 1.1191702 1.1862578 1.1862578 1.3110337 1.3110337 1.3549687 1.3549687 1.5271301 1.5271301 1.5718278 1.5718278 1.8031881 1.8031881 1.8826039 1.8826039 1.9566088 1.9566088 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34306 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250002 -5.7250002 -3.2479410 -3.2479410 -3.2393596 -3.2393596 -3.2139360 -3.2139360 -1.9854829 -1.9854829 -1.9846967 -1.9846967 -1.9823254 -1.9823254 -1.9805980 -1.9805980 -1.9788316 -1.9788316 -1.9785201 -1.9785201 -1.9770374 -1.9770374 -1.9757743 -1.9757743 -1.9745292 -1.9745292 -1.9730581 -1.9730581 -0.2096576 -0.2096576 -0.0921777 -0.0921777 0.2798493 0.2798493 0.3211318 0.3211318 0.4335269 0.4335269 0.4483287 0.4483287 0.5271472 0.5271472 0.5534209 0.5534209 0.6061881 0.6061881 0.6620158 0.6620158 0.7709871 0.7709871 0.8454139 0.8454139 0.9510898 0.9510898 1.1190359 1.1190359 1.1856527 1.1856527 1.3106500 1.3106500 1.3542772 1.3542772 1.5275244 1.5275244 1.5716361 1.5716361 1.8024810 1.8024810 1.8828019 1.8828019 1.9566613 1.9566613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34361 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249998 -5.7249998 -3.2479471 -3.2479471 -3.2393590 -3.2393590 -3.2139355 -3.2139355 -1.9854795 -1.9854795 -1.9846982 -1.9846982 -1.9823270 -1.9823270 -1.9805928 -1.9805928 -1.9788334 -1.9788334 -1.9785215 -1.9785215 -1.9770371 -1.9770371 -1.9757723 -1.9757723 -1.9745290 -1.9745290 -1.9730577 -1.9730577 -0.2093604 -0.2093604 -0.0917932 -0.0917932 0.2793820 0.2793820 0.3208200 0.3208200 0.4334697 0.4334697 0.4481805 0.4481805 0.5271710 0.5271710 0.5535005 0.5535005 0.6062208 0.6062208 0.6620075 0.6620075 0.7710720 0.7710720 0.8457538 0.8457538 0.9508784 0.9508784 1.1189040 1.1189040 1.1850492 1.1850492 1.3102658 1.3102658 1.3535863 1.3535863 1.5279195 1.5279195 1.5714475 1.5714475 1.8017742 1.8017742 1.8829957 1.8829957 1.9567108 1.9567108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34416 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249993 -5.7249993 -3.2479531 -3.2479531 -3.2393583 -3.2393583 -3.2139349 -3.2139349 -1.9854762 -1.9854762 -1.9846998 -1.9846998 -1.9823286 -1.9823286 -1.9805876 -1.9805876 -1.9788351 -1.9788351 -1.9785229 -1.9785229 -1.9770367 -1.9770367 -1.9757703 -1.9757703 -1.9745289 -1.9745289 -1.9730573 -1.9730573 -0.2090634 -0.2090634 -0.0914086 -0.0914086 0.2789146 0.2789146 0.3205052 0.3205052 0.4334151 0.4334151 0.4480326 0.4480326 0.5271954 0.5271954 0.5535797 0.5535797 0.6062540 0.6062540 0.6620001 0.6620001 0.7711575 0.7711575 0.8460938 0.8460938 0.9506652 0.9506652 1.1187746 1.1187746 1.1844472 1.1844472 1.3098811 1.3098811 1.3528960 1.3528960 1.5283155 1.5283155 1.5712618 1.5712618 1.8010677 1.8010677 1.8831852 1.8831852 1.9567576 1.9567576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34471 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249988 -5.7249988 -3.2479592 -3.2479592 -3.2393577 -3.2393577 -3.2139344 -3.2139344 -1.9854729 -1.9854729 -1.9847013 -1.9847013 -1.9823302 -1.9823302 -1.9805825 -1.9805825 -1.9788369 -1.9788369 -1.9785243 -1.9785243 -1.9770364 -1.9770364 -1.9757684 -1.9757684 -1.9745288 -1.9745288 -1.9730569 -1.9730569 -0.2087664 -0.2087664 -0.0910239 -0.0910239 0.2784471 0.2784471 0.3201875 0.3201875 0.4333633 0.4333633 0.4478851 0.4478851 0.5272203 0.5272203 0.5536588 0.5536588 0.6062877 0.6062877 0.6619935 0.6619935 0.7712436 0.7712436 0.8464340 0.8464340 0.9504501 0.9504501 1.1186478 1.1186478 1.1838469 1.1838469 1.3094959 1.3094959 1.3522063 1.3522063 1.5287123 1.5287123 1.5710792 1.5710792 1.8003615 1.8003615 1.8833704 1.8833704 1.9568018 1.9568018 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34526 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249983 -5.7249983 -3.2479652 -3.2479652 -3.2393570 -3.2393570 -3.2139338 -3.2139338 -1.9854696 -1.9854696 -1.9847028 -1.9847028 -1.9823317 -1.9823317 -1.9805773 -1.9805773 -1.9788386 -1.9788386 -1.9785256 -1.9785256 -1.9770360 -1.9770360 -1.9757664 -1.9757664 -1.9745287 -1.9745287 -1.9730565 -1.9730565 -0.2084696 -0.2084696 -0.0906391 -0.0906391 0.2779795 0.2779795 0.3198668 0.3198668 0.4333141 0.4333141 0.4477380 0.4477380 0.5272456 0.5272456 0.5537376 0.5537376 0.6063219 0.6063219 0.6619877 0.6619877 0.7713303 0.7713303 0.8467743 0.8467743 0.9502333 0.9502333 1.1185234 1.1185234 1.1832481 1.1832481 1.3091101 1.3091101 1.3515172 1.3515172 1.5291099 1.5291099 1.5708995 1.5708995 1.7996557 1.7996557 1.8835511 1.8835511 1.9568438 1.9568438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34581 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249979 -5.7249979 -3.2479713 -3.2479713 -3.2393563 -3.2393563 -3.2139333 -3.2139333 -1.9854663 -1.9854663 -1.9847043 -1.9847043 -1.9823333 -1.9823333 -1.9805722 -1.9805722 -1.9788403 -1.9788403 -1.9785270 -1.9785270 -1.9770357 -1.9770357 -1.9757645 -1.9757645 -1.9745285 -1.9745285 -1.9730561 -1.9730561 -0.2081728 -0.2081728 -0.0902541 -0.0902541 0.2775120 0.2775120 0.3195431 0.3195431 0.4332675 0.4332675 0.4475913 0.4475913 0.5272715 0.5272715 0.5538161 0.5538161 0.6063566 0.6063566 0.6619828 0.6619828 0.7714176 0.7714176 0.8471148 0.8471148 0.9500146 0.9500146 1.1184015 1.1184015 1.1826509 1.1826509 1.3087239 1.3087239 1.3508287 1.3508287 1.5295082 1.5295082 1.5707230 1.5707230 1.7989502 1.7989502 1.8837273 1.8837273 1.9568836 1.9568836 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34637 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249974 -5.7249974 -3.2479773 -3.2479773 -3.2393557 -3.2393557 -3.2139327 -3.2139327 -1.9854631 -1.9854631 -1.9847058 -1.9847058 -1.9823349 -1.9823349 -1.9805671 -1.9805671 -1.9788421 -1.9788421 -1.9785284 -1.9785284 -1.9770353 -1.9770353 -1.9757626 -1.9757626 -1.9745284 -1.9745284 -1.9730557 -1.9730557 -0.2078762 -0.2078762 -0.0898690 -0.0898690 0.2770443 0.2770443 0.3192166 0.3192166 0.4332235 0.4332235 0.4474450 0.4474450 0.5272978 0.5272978 0.5538944 0.5538944 0.6063917 0.6063917 0.6619787 0.6619787 0.7715056 0.7715056 0.8474555 0.8474555 0.9497941 0.9497941 1.1182822 1.1182822 1.1820553 1.1820553 1.3083370 1.3083370 1.3501409 1.3501409 1.5299074 1.5299074 1.5705494 1.5705494 1.7982451 1.7982451 1.8838989 1.8838989 1.9569216 1.9569216 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34692 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249969 -5.7249969 -3.2479833 -3.2479833 -3.2393550 -3.2393550 -3.2139322 -3.2139322 -1.9854598 -1.9854598 -1.9847073 -1.9847073 -1.9823364 -1.9823364 -1.9805620 -1.9805620 -1.9788438 -1.9788438 -1.9785298 -1.9785298 -1.9770350 -1.9770350 -1.9757606 -1.9757606 -1.9745283 -1.9745283 -1.9730553 -1.9730553 -0.2075797 -0.2075797 -0.0894839 -0.0894839 0.2765767 0.2765767 0.3188872 0.3188872 0.4331822 0.4331822 0.4472991 0.4472991 0.5273245 0.5273245 0.5539724 0.5539724 0.6064273 0.6064273 0.6619755 0.6619755 0.7715941 0.7715941 0.8477963 0.8477963 0.9495718 0.9495718 1.1181654 1.1181654 1.1814614 1.1814614 1.3079497 1.3079497 1.3494537 1.3494537 1.5303073 1.5303073 1.5703788 1.5703788 1.7975404 1.7975404 1.8840658 1.8840658 1.9569579 1.9569579 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34747 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249965 -5.7249965 -3.2479893 -3.2479893 -3.2393544 -3.2393544 -3.2139316 -3.2139316 -1.9854566 -1.9854566 -1.9847088 -1.9847088 -1.9823380 -1.9823380 -1.9805569 -1.9805569 -1.9788455 -1.9788455 -1.9785311 -1.9785311 -1.9770347 -1.9770347 -1.9757587 -1.9757587 -1.9745281 -1.9745281 -1.9730549 -1.9730549 -0.2072833 -0.2072833 -0.0890986 -0.0890986 0.2761091 0.2761091 0.3185549 0.3185549 0.4331434 0.4331434 0.4471535 0.4471535 0.5273517 0.5273517 0.5540502 0.5540502 0.6064634 0.6064634 0.6619730 0.6619730 0.7716833 0.7716833 0.8481371 0.8481371 0.9493477 0.9493477 1.1180510 1.1180510 1.1808690 1.1808690 1.3075618 1.3075618 1.3487671 1.3487671 1.5307080 1.5307080 1.5702113 1.5702113 1.7968360 1.7968360 1.8842278 1.8842278 1.9569929 1.9569929 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34802 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249960 -5.7249960 -3.2479953 -3.2479953 -3.2393537 -3.2393537 -3.2139311 -3.2139311 -1.9854533 -1.9854533 -1.9847103 -1.9847103 -1.9823395 -1.9823395 -1.9805518 -1.9805518 -1.9788472 -1.9788472 -1.9785325 -1.9785325 -1.9770343 -1.9770343 -1.9757567 -1.9757567 -1.9745280 -1.9745280 -1.9730545 -1.9730545 -0.2069870 -0.2069870 -0.0887132 -0.0887132 0.2756414 0.2756414 0.3182198 0.3182198 0.4331072 0.4331072 0.4470084 0.4470084 0.5273794 0.5273794 0.5541277 0.5541277 0.6064999 0.6064999 0.6619714 0.6619714 0.7717731 0.7717731 0.8484781 0.8484781 0.9491218 0.9491218 1.1179392 1.1179392 1.1802783 1.1802783 1.3071733 1.3071733 1.3480813 1.3480813 1.5311094 1.5311094 1.5700467 1.5700467 1.7961321 1.7961321 1.8843849 1.8843849 1.9570265 1.9570265 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34857 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249955 -5.7249955 -3.2480012 -3.2480012 -3.2393531 -3.2393531 -3.2139306 -3.2139306 -1.9854501 -1.9854501 -1.9847118 -1.9847118 -1.9823411 -1.9823411 -1.9805467 -1.9805467 -1.9788489 -1.9788489 -1.9785338 -1.9785338 -1.9770340 -1.9770340 -1.9757548 -1.9757548 -1.9745279 -1.9745279 -1.9730540 -1.9730540 -0.2066908 -0.2066908 -0.0883278 -0.0883278 0.2751738 0.2751738 0.3178820 0.3178820 0.4330735 0.4330735 0.4468637 0.4468637 0.5274074 0.5274074 0.5542050 0.5542050 0.6065369 0.6065369 0.6619705 0.6619705 0.7718634 0.7718634 0.8488193 0.8488193 0.9488941 0.9488941 1.1178299 1.1178299 1.1796891 1.1796891 1.3067843 1.3067843 1.3473962 1.3473962 1.5315115 1.5315115 1.5698852 1.5698852 1.7954285 1.7954285 1.8845370 1.8845370 1.9570592 1.9570592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34912 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249951 -5.7249951 -3.2480072 -3.2480072 -3.2393524 -3.2393524 -3.2139300 -3.2139300 -1.9854469 -1.9854469 -1.9847133 -1.9847133 -1.9823426 -1.9823426 -1.9805417 -1.9805417 -1.9788506 -1.9788506 -1.9785352 -1.9785352 -1.9770336 -1.9770336 -1.9757529 -1.9757529 -1.9745277 -1.9745277 -1.9730536 -1.9730536 -0.2063948 -0.2063948 -0.0879422 -0.0879422 0.2747063 0.2747063 0.3175414 0.3175414 0.4330423 0.4330423 0.4467194 0.4467194 0.5274359 0.5274359 0.5542819 0.5542819 0.6065744 0.6065744 0.6619705 0.6619705 0.7719544 0.7719544 0.8491604 0.8491604 0.9486646 0.9486646 1.1177232 1.1177232 1.1791017 1.1791017 1.3063948 1.3063948 1.3467118 1.3467118 1.5319143 1.5319143 1.5697267 1.5697267 1.7947253 1.7947253 1.8846841 1.8846841 1.9570912 1.9570912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34967 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249946 -5.7249946 -3.2480131 -3.2480131 -3.2393518 -3.2393518 -3.2139295 -3.2139295 -1.9854437 -1.9854437 -1.9847147 -1.9847147 -1.9823441 -1.9823441 -1.9805366 -1.9805366 -1.9788523 -1.9788523 -1.9785366 -1.9785366 -1.9770333 -1.9770333 -1.9757509 -1.9757509 -1.9745276 -1.9745276 -1.9730532 -1.9730532 -0.2060990 -0.2060990 -0.0875566 -0.0875566 0.2742387 0.2742387 0.3171982 0.3171982 0.4330136 0.4330136 0.4465755 0.4465755 0.5274648 0.5274648 0.5543587 0.5543587 0.6066123 0.6066123 0.6619712 0.6619712 0.7720460 0.7720460 0.8495017 0.8495017 0.9484334 0.9484334 1.1176190 1.1176190 1.1785158 1.1785158 1.3060047 1.3060047 1.3460281 1.3460281 1.5323178 1.5323178 1.5695711 1.5695711 1.7940225 1.7940225 1.8848259 1.8848259 1.9571225 1.9571225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35022 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249941 -5.7249941 -3.2480190 -3.2480190 -3.2393511 -3.2393511 -3.2139289 -3.2139289 -1.9854405 -1.9854405 -1.9847162 -1.9847162 -1.9823457 -1.9823457 -1.9805316 -1.9805316 -1.9788540 -1.9788540 -1.9785379 -1.9785379 -1.9770329 -1.9770329 -1.9757490 -1.9757490 -1.9745275 -1.9745275 -1.9730528 -1.9730528 -0.2058033 -0.2058033 -0.0871709 -0.0871709 0.2737713 0.2737713 0.3168522 0.3168522 0.4329874 0.4329874 0.4464320 0.4464320 0.5274940 0.5274940 0.5544351 0.5544351 0.6066507 0.6066507 0.6619727 0.6619727 0.7721382 0.7721382 0.8498431 0.8498431 0.9482004 0.9482004 1.1175173 1.1175173 1.1779317 1.1779317 1.3056141 1.3056141 1.3453451 1.3453451 1.5327220 1.5327220 1.5694186 1.5694186 1.7933201 1.7933201 1.8849625 1.8849625 1.9571535 1.9571535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35077 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249937 -5.7249937 -3.2480249 -3.2480249 -3.2393505 -3.2393505 -3.2139284 -3.2139284 -1.9854373 -1.9854373 -1.9847176 -1.9847176 -1.9823472 -1.9823472 -1.9805266 -1.9805266 -1.9788557 -1.9788557 -1.9785392 -1.9785392 -1.9770326 -1.9770326 -1.9757471 -1.9757471 -1.9745274 -1.9745274 -1.9730524 -1.9730524 -0.2055077 -0.2055077 -0.0867851 -0.0867851 0.2733039 0.2733039 0.3165036 0.3165036 0.4329636 0.4329636 0.4462890 0.4462890 0.5275237 0.5275237 0.5545114 0.5545114 0.6066895 0.6066895 0.6619750 0.6619750 0.7722310 0.7722310 0.8501845 0.8501845 0.9479656 0.9479656 1.1174181 1.1174181 1.1773491 1.1773491 1.3052229 1.3052229 1.3446629 1.3446629 1.5331269 1.5331269 1.5692691 1.5692691 1.7926182 1.7926182 1.8850938 1.8850938 1.9571843 1.9571843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35132 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249932 -5.7249932 -3.2480308 -3.2480308 -3.2393499 -3.2393499 -3.2139279 -3.2139279 -1.9854342 -1.9854342 -1.9847191 -1.9847191 -1.9823487 -1.9823487 -1.9805216 -1.9805216 -1.9788574 -1.9788574 -1.9785406 -1.9785406 -1.9770323 -1.9770323 -1.9757452 -1.9757452 -1.9745272 -1.9745272 -1.9730520 -1.9730520 -0.2052123 -0.2052123 -0.0863993 -0.0863993 0.2728366 0.2728366 0.3161524 0.3161524 0.4329422 0.4329422 0.4461464 0.4461464 0.5275537 0.5275537 0.5545873 0.5545873 0.6067289 0.6067289 0.6619780 0.6619780 0.7723244 0.7723244 0.8505260 0.8505260 0.9477290 0.9477290 1.1173215 1.1173215 1.1767683 1.1767683 1.3048312 1.3048312 1.3439815 1.3439815 1.5335324 1.5335324 1.5691226 1.5691226 1.7919167 1.7919167 1.8852195 1.8852195 1.9572152 1.9572152 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35187 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249927 -5.7249927 -3.2480367 -3.2480367 -3.2393492 -3.2393492 -3.2139273 -3.2139273 -1.9854310 -1.9854310 -1.9847205 -1.9847205 -1.9823503 -1.9823503 -1.9805166 -1.9805166 -1.9788590 -1.9788590 -1.9785419 -1.9785419 -1.9770319 -1.9770319 -1.9757433 -1.9757433 -1.9745271 -1.9745271 -1.9730516 -1.9730516 -0.2049170 -0.2049170 -0.0860134 -0.0860134 0.2723694 0.2723694 0.3157986 0.3157986 0.4329232 0.4329232 0.4460042 0.4460042 0.5275840 0.5275840 0.5546630 0.5546630 0.6067686 0.6067686 0.6619817 0.6619817 0.7724184 0.7724184 0.8508675 0.8508675 0.9474908 0.9474908 1.1172275 1.1172275 1.1761891 1.1761891 1.3044390 1.3044390 1.3433009 1.3433009 1.5339386 1.5339386 1.5689791 1.5689791 1.7912156 1.7912156 1.8853398 1.8853398 1.9572464 1.9572464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35242 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249923 -5.7249923 -3.2480426 -3.2480426 -3.2393486 -3.2393486 -3.2139268 -3.2139268 -1.9854279 -1.9854279 -1.9847219 -1.9847219 -1.9823518 -1.9823518 -1.9805116 -1.9805116 -1.9788607 -1.9788607 -1.9785432 -1.9785432 -1.9770316 -1.9770316 -1.9757414 -1.9757414 -1.9745270 -1.9745270 -1.9730512 -1.9730512 -0.2046219 -0.2046219 -0.0856274 -0.0856274 0.2719024 0.2719024 0.3154423 0.3154423 0.4329066 0.4329066 0.4458625 0.4458625 0.5276148 0.5276148 0.5547384 0.5547384 0.6068088 0.6068088 0.6619862 0.6619862 0.7725130 0.7725130 0.8512090 0.8512090 0.9472508 0.9472508 1.1171359 1.1171359 1.1756116 1.1756116 1.3040462 1.3040462 1.3426210 1.3426210 1.5343453 1.5343453 1.5688386 1.5688386 1.7905149 1.7905149 1.8854544 1.8854544 1.9572780 1.9572780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35297 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249918 -5.7249918 -3.2480484 -3.2480484 -3.2393479 -3.2393479 -3.2139263 -3.2139263 -1.9854248 -1.9854248 -1.9847234 -1.9847234 -1.9823533 -1.9823533 -1.9805067 -1.9805067 -1.9788624 -1.9788624 -1.9785446 -1.9785446 -1.9770312 -1.9770312 -1.9757395 -1.9757395 -1.9745268 -1.9745268 -1.9730508 -1.9730508 -0.2043270 -0.2043270 -0.0852414 -0.0852414 0.2714354 0.2714354 0.3150835 0.3150835 0.4328923 0.4328923 0.4457212 0.4457212 0.5276458 0.5276458 0.5548135 0.5548135 0.6068495 0.6068495 0.6619915 0.6619915 0.7726082 0.7726082 0.8515506 0.8515506 0.9470090 0.9470090 1.1170470 1.1170470 1.1750357 1.1750357 1.3036528 1.3036528 1.3419420 1.3419420 1.5347527 1.5347527 1.5687010 1.5687010 1.7898148 1.7898148 1.8855633 1.8855633 1.9573102 1.9573102 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35352 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249914 -5.7249914 -3.2480542 -3.2480542 -3.2393473 -3.2393473 -3.2139258 -3.2139258 -1.9854217 -1.9854217 -1.9847248 -1.9847248 -1.9823548 -1.9823548 -1.9805017 -1.9805017 -1.9788640 -1.9788640 -1.9785459 -1.9785459 -1.9770309 -1.9770309 -1.9757376 -1.9757376 -1.9745267 -1.9745267 -1.9730504 -1.9730504 -0.2040323 -0.2040323 -0.0848554 -0.0848554 0.2709686 0.2709686 0.3147222 0.3147222 0.4328804 0.4328804 0.4455804 0.4455804 0.5276772 0.5276772 0.5548884 0.5548884 0.6068906 0.6068906 0.6619974 0.6619974 0.7727041 0.7727041 0.8518922 0.8518922 0.9467655 0.9467655 1.1169605 1.1169605 1.1744616 1.1744616 1.3032589 1.3032589 1.3412638 1.3412638 1.5351607 1.5351607 1.5685665 1.5685665 1.7891150 1.7891150 1.8856664 1.8856664 1.9573433 1.9573433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35407 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249909 -5.7249909 -3.2480601 -3.2480601 -3.2393467 -3.2393467 -3.2139252 -3.2139252 -1.9854186 -1.9854186 -1.9847262 -1.9847262 -1.9823563 -1.9823563 -1.9804968 -1.9804968 -1.9788657 -1.9788657 -1.9785472 -1.9785472 -1.9770305 -1.9770305 -1.9757357 -1.9757357 -1.9745265 -1.9745265 -1.9730500 -1.9730500 -0.2037377 -0.2037377 -0.0844693 -0.0844693 0.2705020 0.2705020 0.3143584 0.3143584 0.4328707 0.4328707 0.4454400 0.4454400 0.5277089 0.5277089 0.5549630 0.5549630 0.6069322 0.6069322 0.6620041 0.6620041 0.7728005 0.7728005 0.8522338 0.8522338 0.9465203 0.9465203 1.1168766 1.1168766 1.1738891 1.1738891 1.3028645 1.3028645 1.3405864 1.3405864 1.5355693 1.5355693 1.5684349 1.5684349 1.7884157 1.7884157 1.8857636 1.8857636 1.9573775 1.9573775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35463 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249905 -5.7249905 -3.2480658 -3.2480658 -3.2393460 -3.2393460 -3.2139247 -3.2139247 -1.9854155 -1.9854155 -1.9847276 -1.9847276 -1.9823578 -1.9823578 -1.9804919 -1.9804919 -1.9788673 -1.9788673 -1.9785485 -1.9785485 -1.9770302 -1.9770302 -1.9757338 -1.9757338 -1.9745264 -1.9745264 -1.9730496 -1.9730496 -0.2034434 -0.2034434 -0.0840832 -0.0840832 0.2700356 0.2700356 0.3139923 0.3139923 0.4328633 0.4328633 0.4453001 0.4453001 0.5277409 0.5277409 0.5550373 0.5550373 0.6069742 0.6069742 0.6620114 0.6620114 0.7728975 0.7728975 0.8525755 0.8525755 0.9462735 0.9462735 1.1167953 1.1167953 1.1733184 1.1733184 1.3024695 1.3024695 1.3399099 1.3399099 1.5359785 1.5359785 1.5683064 1.5683064 1.7877169 1.7877169 1.8858549 1.8858549 1.9574129 1.9574129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35518 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249900 -5.7249900 -3.2480716 -3.2480716 -3.2393454 -3.2393454 -3.2139242 -3.2139242 -1.9854124 -1.9854124 -1.9847290 -1.9847290 -1.9823593 -1.9823593 -1.9804870 -1.9804870 -1.9788689 -1.9788689 -1.9785498 -1.9785498 -1.9770299 -1.9770299 -1.9757319 -1.9757319 -1.9745263 -1.9745263 -1.9730492 -1.9730492 -0.2031492 -0.2031492 -0.0836970 -0.0836970 0.2695693 0.2695693 0.3136238 0.3136238 0.4328582 0.4328582 0.4451606 0.4451606 0.5277732 0.5277732 0.5551113 0.5551113 0.6070167 0.6070167 0.6620195 0.6620195 0.7729951 0.7729951 0.8529171 0.8529171 0.9460249 0.9460249 1.1167165 1.1167165 1.1727494 1.1727494 1.3020740 1.3020740 1.3392343 1.3392343 1.5363882 1.5363882 1.5681808 1.5681808 1.7870186 1.7870186 1.8859402 1.8859402 1.9574497 1.9574497 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35573 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249896 -5.7249896 -3.2480774 -3.2480774 -3.2393448 -3.2393448 -3.2139237 -3.2139237 -1.9854093 -1.9854093 -1.9847303 -1.9847303 -1.9823608 -1.9823608 -1.9804821 -1.9804821 -1.9788706 -1.9788706 -1.9785511 -1.9785511 -1.9770295 -1.9770295 -1.9757300 -1.9757300 -1.9745261 -1.9745261 -1.9730488 -1.9730488 -0.2028552 -0.2028552 -0.0833109 -0.0833109 0.2691032 0.2691032 0.3132530 0.3132530 0.4328553 0.4328553 0.4450216 0.4450216 0.5278058 0.5278058 0.5551851 0.5551851 0.6070596 0.6070596 0.6620283 0.6620283 0.7730933 0.7730933 0.8532586 0.8532586 0.9457746 0.9457746 1.1166402 1.1166402 1.1721821 1.1721821 1.3016779 1.3016779 1.3385595 1.3385595 1.5367985 1.5367985 1.5680581 1.5680581 1.7863208 1.7863208 1.8860193 1.8860193 1.9574881 1.9574881 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35628 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249891 -5.7249891 -3.2480831 -3.2480831 -3.2393441 -3.2393441 -3.2139231 -3.2139231 -1.9854063 -1.9854063 -1.9847317 -1.9847317 -1.9823623 -1.9823623 -1.9804772 -1.9804772 -1.9788722 -1.9788722 -1.9785524 -1.9785524 -1.9770292 -1.9770292 -1.9757281 -1.9757281 -1.9745260 -1.9745260 -1.9730484 -1.9730484 -0.2025614 -0.2025614 -0.0829247 -0.0829247 0.2686373 0.2686373 0.3128799 0.3128799 0.4328545 0.4328545 0.4448830 0.4448830 0.5278387 0.5278387 0.5552586 0.5552586 0.6071029 0.6071029 0.6620377 0.6620377 0.7731921 0.7731921 0.8536002 0.8536002 0.9455226 0.9455226 1.1165665 1.1165665 1.1716165 1.1716165 1.3012813 1.3012813 1.3378856 1.3378856 1.5372094 1.5372094 1.5679385 1.5679385 1.7856234 1.7856234 1.8860923 1.8860923 1.9575283 1.9575283 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35683 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249887 -5.7249887 -3.2480889 -3.2480889 -3.2393435 -3.2393435 -3.2139226 -3.2139226 -1.9854032 -1.9854032 -1.9847331 -1.9847331 -1.9823637 -1.9823637 -1.9804723 -1.9804723 -1.9788738 -1.9788738 -1.9785537 -1.9785537 -1.9770289 -1.9770289 -1.9757262 -1.9757262 -1.9745259 -1.9745259 -1.9730480 -1.9730480 -0.2022679 -0.2022679 -0.0825385 -0.0825385 0.2681717 0.2681717 0.3125045 0.3125045 0.4328560 0.4328560 0.4447449 0.4447449 0.5278719 0.5278719 0.5553318 0.5553318 0.6071467 0.6071467 0.6620478 0.6620478 0.7732915 0.7732915 0.8539417 0.8539417 0.9452690 0.9452690 1.1164953 1.1164953 1.1710526 1.1710526 1.3008841 1.3008841 1.3372127 1.3372127 1.5376207 1.5376207 1.5678218 1.5678218 1.7849265 1.7849265 1.8861590 1.8861590 1.9575704 1.9575704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35738 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249882 -5.7249882 -3.2480946 -3.2480946 -3.2393429 -3.2393429 -3.2139221 -3.2139221 -1.9854002 -1.9854002 -1.9847344 -1.9847344 -1.9823652 -1.9823652 -1.9804675 -1.9804675 -1.9788754 -1.9788754 -1.9785550 -1.9785550 -1.9770285 -1.9770285 -1.9757243 -1.9757243 -1.9745257 -1.9745257 -1.9730476 -1.9730476 -0.2019745 -0.2019745 -0.0821523 -0.0821523 0.2677063 0.2677063 0.3121269 0.3121269 0.4328595 0.4328595 0.4446073 0.4446073 0.5279053 0.5279053 0.5554047 0.5554047 0.6071909 0.6071909 0.6620586 0.6620586 0.7733916 0.7733916 0.8542832 0.8542832 0.9450137 0.9450137 1.1164267 1.1164267 1.1704905 1.1704905 1.3004864 1.3004864 1.3365406 1.3365406 1.5380326 1.5380326 1.5677081 1.5677081 1.7842302 1.7842302 1.8862193 1.8862193 1.9576147 1.9576147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35793 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249878 -5.7249878 -3.2481003 -3.2481003 -3.2393423 -3.2393423 -3.2139216 -3.2139216 -1.9853972 -1.9853972 -1.9847358 -1.9847358 -1.9823667 -1.9823667 -1.9804627 -1.9804627 -1.9788770 -1.9788770 -1.9785563 -1.9785563 -1.9770282 -1.9770282 -1.9757225 -1.9757225 -1.9745256 -1.9745256 -1.9730472 -1.9730472 -0.2016814 -0.2016814 -0.0817661 -0.0817661 0.2672412 0.2672412 0.3117471 0.3117471 0.4328652 0.4328652 0.4444702 0.4444702 0.5279390 0.5279390 0.5554773 0.5554773 0.6072355 0.6072355 0.6620700 0.6620700 0.7734922 0.7734922 0.8546246 0.8546246 0.9447568 0.9447568 1.1163606 1.1163606 1.1699301 1.1699301 1.3000881 1.3000881 1.3358695 1.3358695 1.5384450 1.5384450 1.5675973 1.5675973 1.7835343 1.7835343 1.8862733 1.8862733 1.9576612 1.9576612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35848 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249873 -5.7249873 -3.2481060 -3.2481060 -3.2393417 -3.2393417 -3.2139211 -3.2139211 -1.9853942 -1.9853942 -1.9847371 -1.9847371 -1.9823681 -1.9823681 -1.9804578 -1.9804578 -1.9788786 -1.9788786 -1.9785576 -1.9785576 -1.9770278 -1.9770278 -1.9757206 -1.9757206 -1.9745255 -1.9745255 -1.9730468 -1.9730468 -0.2013885 -0.2013885 -0.0813799 -0.0813799 0.2667763 0.2667763 0.3113652 0.3113652 0.4328730 0.4328730 0.4443335 0.4443335 0.5279729 0.5279729 0.5555497 0.5555497 0.6072806 0.6072806 0.6620821 0.6620821 0.7735934 0.7735934 0.8549659 0.8549659 0.9444983 0.9444983 1.1162970 1.1162970 1.1693715 1.1693715 1.2996893 1.2996893 1.3351993 1.3351993 1.5388579 1.5388579 1.5674895 1.5674895 1.7828390 1.7828390 1.8863209 1.8863209 1.9577102 1.9577102 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35903 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249869 -5.7249869 -3.2481120 -3.2481120 -3.2393411 -3.2393411 -3.2139210 -3.2139210 -1.9854008 -1.9854008 -1.9847596 -1.9847596 -1.9823755 -1.9823755 -1.9804585 -1.9804585 -1.9788940 -1.9788940 -1.9785613 -1.9785613 -1.9770331 -1.9770331 -1.9757366 -1.9757366 -1.9745290 -1.9745290 -1.9730638 -1.9730638 -0.2010958 -0.2010958 -0.0809939 -0.0809939 0.2663107 0.2663107 0.3109806 0.3109806 0.4328809 0.4328809 0.4441969 0.4441969 0.5280057 0.5280057 0.5556214 0.5556214 0.6073232 0.6073232 0.6620947 0.6620947 0.7736933 0.7736933 0.8553065 0.8553065 0.9442375 0.9442375 1.1162359 1.1162359 1.1688144 1.1688144 1.2992898 1.2992898 1.3345293 1.3345293 1.5392696 1.5392696 1.5673819 1.5673819 1.7821437 1.7821437 1.8863601 1.8863601 1.9577583 1.9577583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35958 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249865 -5.7249865 -3.2481176 -3.2481176 -3.2393404 -3.2393404 -3.2139205 -3.2139205 -1.9853979 -1.9853979 -1.9847608 -1.9847608 -1.9823769 -1.9823769 -1.9804537 -1.9804537 -1.9788956 -1.9788956 -1.9785626 -1.9785626 -1.9770327 -1.9770327 -1.9757348 -1.9757348 -1.9745289 -1.9745289 -1.9730635 -1.9730635 -0.2008034 -0.2008034 -0.0806078 -0.0806078 0.2658464 0.2658464 0.3105945 0.3105945 0.4328927 0.4328927 0.4440612 0.4440612 0.5280401 0.5280401 0.5556932 0.5556932 0.6073692 0.6073692 0.6621081 0.6621081 0.7737956 0.7737956 0.8556477 0.8556477 0.9439757 0.9439757 1.1161774 1.1161774 1.1682593 1.1682593 1.2988900 1.2988900 1.3338610 1.3338610 1.5396834 1.5396834 1.5672800 1.5672800 1.7814494 1.7814494 1.8863945 1.8863945 1.9578127 1.9578127 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36013 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249860 -5.7249860 -3.2481232 -3.2481232 -3.2393398 -3.2393398 -3.2139200 -3.2139200 -1.9853950 -1.9853950 -1.9847621 -1.9847621 -1.9823784 -1.9823784 -1.9804489 -1.9804489 -1.9788972 -1.9788972 -1.9785639 -1.9785639 -1.9770324 -1.9770324 -1.9757329 -1.9757329 -1.9745287 -1.9745287 -1.9730631 -1.9730631 -0.2005112 -0.2005112 -0.0802216 -0.0802216 0.2653824 0.2653824 0.3102063 0.3102063 0.4329066 0.4329066 0.4439260 0.4439260 0.5280747 0.5280747 0.5557647 0.5557647 0.6074155 0.6074155 0.6621221 0.6621221 0.7738986 0.7738986 0.8559888 0.8559888 0.9437123 0.9437123 1.1161215 1.1161215 1.1677060 1.1677060 1.2984896 1.2984896 1.3331937 1.3331937 1.5400977 1.5400977 1.5671810 1.5671810 1.7807557 1.7807557 1.8864223 1.8864223 1.9578700 1.9578700 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36068 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249856 -5.7249856 -3.2481289 -3.2481289 -3.2393392 -3.2393392 -3.2139195 -3.2139195 -1.9853921 -1.9853921 -1.9847634 -1.9847634 -1.9823798 -1.9823798 -1.9804442 -1.9804442 -1.9788988 -1.9788988 -1.9785651 -1.9785651 -1.9770321 -1.9770321 -1.9757311 -1.9757311 -1.9745286 -1.9745286 -1.9730627 -1.9730627 -0.2002192 -0.2002192 -0.0798355 -0.0798355 0.2649188 0.2649188 0.3098161 0.3098161 0.4329224 0.4329224 0.4437912 0.4437912 0.5281095 0.5281095 0.5558359 0.5558359 0.6074623 0.6074623 0.6621366 0.6621366 0.7740022 0.7740022 0.8563298 0.8563298 0.9434473 0.9434473 1.1160680 1.1160680 1.1671544 1.1671544 1.2980887 1.2980887 1.3325274 1.3325274 1.5405125 1.5405125 1.5670850 1.5670850 1.7800625 1.7800625 1.8864435 1.8864435 1.9579304 1.9579304 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36123 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249851 -5.7249851 -3.2481345 -3.2481345 -3.2393386 -3.2393386 -3.2139190 -3.2139190 -1.9853892 -1.9853892 -1.9847646 -1.9847646 -1.9823813 -1.9823813 -1.9804394 -1.9804394 -1.9789004 -1.9789004 -1.9785664 -1.9785664 -1.9770318 -1.9770318 -1.9757293 -1.9757293 -1.9745285 -1.9745285 -1.9730623 -1.9730623 -0.1999275 -0.1999275 -0.0794495 -0.0794495 0.2644554 0.2644554 0.3094240 0.3094240 0.4329402 0.4329402 0.4436570 0.4436570 0.5281445 0.5281445 0.5559068 0.5559068 0.6075095 0.6075095 0.6621518 0.6621518 0.7741063 0.7741063 0.8566706 0.8566706 0.9431807 0.9431807 1.1160171 1.1160171 1.1666047 1.1666047 1.2976872 1.2976872 1.3318621 1.3318621 1.5409276 1.5409276 1.5669918 1.5669918 1.7793698 1.7793698 1.8864579 1.8864579 1.9579939 1.9579939 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36178 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249847 -5.7249847 -3.2481401 -3.2481401 -3.2393380 -3.2393380 -3.2139185 -3.2139185 -1.9853863 -1.9853863 -1.9847659 -1.9847659 -1.9823827 -1.9823827 -1.9804347 -1.9804347 -1.9789019 -1.9789019 -1.9785677 -1.9785677 -1.9770314 -1.9770314 -1.9757275 -1.9757275 -1.9745284 -1.9745284 -1.9730620 -1.9730620 -0.1996361 -0.1996361 -0.0790635 -0.0790635 0.2639924 0.2639924 0.3090299 0.3090299 0.4329599 0.4329599 0.4435232 0.4435232 0.5281797 0.5281797 0.5559775 0.5559775 0.6075571 0.6075571 0.6621676 0.6621676 0.7742111 0.7742111 0.8570114 0.8570114 0.9429126 0.9429126 1.1159688 1.1159688 1.1660567 1.1660567 1.2972852 1.2972852 1.3311978 1.3311978 1.5413432 1.5413432 1.5669016 1.5669016 1.7786777 1.7786777 1.8864656 1.8864656 1.9580608 1.9580608 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36233 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249843 -5.7249843 -3.2481456 -3.2481456 -3.2393374 -3.2393374 -3.2139180 -3.2139180 -1.9853834 -1.9853834 -1.9847671 -1.9847671 -1.9823841 -1.9823841 -1.9804300 -1.9804300 -1.9789035 -1.9789035 -1.9785689 -1.9785689 -1.9770311 -1.9770311 -1.9757257 -1.9757257 -1.9745282 -1.9745282 -1.9730616 -1.9730616 -0.1993449 -0.1993449 -0.0786775 -0.0786775 0.2635298 0.2635298 0.3086339 0.3086339 0.4329816 0.4329816 0.4433899 0.4433899 0.5282151 0.5282151 0.5560479 0.5560479 0.6076051 0.6076051 0.6621840 0.6621840 0.7743164 0.7743164 0.8573520 0.8573520 0.9426429 0.9426429 1.1159229 1.1159229 1.1655105 1.1655105 1.2968827 1.2968827 1.3305345 1.3305345 1.5417592 1.5417592 1.5668144 1.5668144 1.7779862 1.7779862 1.8864664 1.8864664 1.9581311 1.9581311 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36289 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249838 -5.7249838 -3.2481512 -3.2481512 -3.2393368 -3.2393368 -3.2139175 -3.2139175 -1.9853806 -1.9853806 -1.9847684 -1.9847684 -1.9823855 -1.9823855 -1.9804253 -1.9804253 -1.9789050 -1.9789050 -1.9785702 -1.9785702 -1.9770308 -1.9770308 -1.9757239 -1.9757239 -1.9745281 -1.9745281 -1.9730612 -1.9730612 -0.1990539 -0.1990539 -0.0782916 -0.0782916 0.2630675 0.2630675 0.3082361 0.3082361 0.4330051 0.4330051 0.4432571 0.4432571 0.5282507 0.5282507 0.5561179 0.5561179 0.6076535 0.6076535 0.6622010 0.6622010 0.7744224 0.7744224 0.8576925 0.8576925 0.9423716 0.9423716 1.1158796 1.1158796 1.1649662 1.1649662 1.2964797 1.2964797 1.3298723 1.3298723 1.5421756 1.5421756 1.5667300 1.5667300 1.7772953 1.7772953 1.8864604 1.8864604 1.9582050 1.9582050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36344 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249834 -5.7249834 -3.2481567 -3.2481567 -3.2393362 -3.2393362 -3.2139170 -3.2139170 -1.9853777 -1.9853777 -1.9847696 -1.9847696 -1.9823870 -1.9823870 -1.9804206 -1.9804206 -1.9789066 -1.9789066 -1.9785714 -1.9785714 -1.9770305 -1.9770305 -1.9757221 -1.9757221 -1.9745280 -1.9745280 -1.9730609 -1.9730609 -0.1987633 -0.1987633 -0.0779058 -0.0779058 0.2626057 0.2626057 0.3078364 0.3078364 0.4330304 0.4330304 0.4431249 0.4431249 0.5282864 0.5282864 0.5561877 0.5561877 0.6077023 0.6077023 0.6622186 0.6622186 0.7745289 0.7745289 0.8580328 0.8580328 0.9420988 0.9420988 1.1158388 1.1158388 1.1644236 1.1644236 1.2960762 1.2960762 1.3292111 1.3292111 1.5425924 1.5425924 1.5666485 1.5666485 1.7766049 1.7766049 1.8864476 1.8864476 1.9582826 1.9582826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36399 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249830 -5.7249830 -3.2481623 -3.2481623 -3.2393356 -3.2393356 -3.2139165 -3.2139165 -1.9853749 -1.9853749 -1.9847708 -1.9847708 -1.9823884 -1.9823884 -1.9804160 -1.9804160 -1.9789081 -1.9789081 -1.9785727 -1.9785727 -1.9770301 -1.9770301 -1.9757203 -1.9757203 -1.9745278 -1.9745278 -1.9730605 -1.9730605 -0.1984729 -0.1984729 -0.0775200 -0.0775200 0.2621442 0.2621442 0.3074350 0.3074350 0.4330576 0.4330576 0.4429931 0.4429931 0.5283223 0.5283223 0.5562572 0.5562572 0.6077516 0.6077516 0.6622367 0.6622367 0.7746360 0.7746360 0.8583730 0.8583730 0.9418245 0.9418245 1.1158005 1.1158005 1.1638829 1.1638829 1.2956721 1.2956721 1.3285510 1.3285510 1.5430096 1.5430096 1.5665700 1.5665700 1.7759151 1.7759151 1.8864278 1.8864278 1.9583640 1.9583640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36454 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249825 -5.7249825 -3.2481678 -3.2481678 -3.2393350 -3.2393350 -3.2139160 -3.2139160 -1.9853721 -1.9853721 -1.9847720 -1.9847720 -1.9823898 -1.9823898 -1.9804113 -1.9804113 -1.9789097 -1.9789097 -1.9785739 -1.9785739 -1.9770298 -1.9770298 -1.9757186 -1.9757186 -1.9745277 -1.9745277 -1.9730601 -1.9730601 -0.1981829 -0.1981829 -0.0771343 -0.0771343 0.2616831 0.2616831 0.3070318 0.3070318 0.4330866 0.4330866 0.4428618 0.4428618 0.5283584 0.5283584 0.5563264 0.5563264 0.6078012 0.6078012 0.6622554 0.6622554 0.7747437 0.7747437 0.8587129 0.8587129 0.9415487 0.9415487 1.1157647 1.1157647 1.1633440 1.1633440 1.2952676 1.2952676 1.3278920 1.3278920 1.5434272 1.5434272 1.5664943 1.5664943 1.7752259 1.7752259 1.8864012 1.8864012 1.9584493 1.9584493 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36509 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249821 -5.7249821 -3.2481732 -3.2481732 -3.2393344 -3.2393344 -3.2139155 -3.2139155 -1.9853693 -1.9853693 -1.9847732 -1.9847732 -1.9823912 -1.9823912 -1.9804067 -1.9804067 -1.9789112 -1.9789112 -1.9785752 -1.9785752 -1.9770295 -1.9770295 -1.9757168 -1.9757168 -1.9745276 -1.9745276 -1.9730597 -1.9730597 -0.1978931 -0.1978931 -0.0767487 -0.0767487 0.2612225 0.2612225 0.3066268 0.3066268 0.4331173 0.4331173 0.4427310 0.4427310 0.5283946 0.5283946 0.5563953 0.5563953 0.6078512 0.6078512 0.6622746 0.6622746 0.7748520 0.7748520 0.8590527 0.8590527 0.9412714 0.9412714 1.1157314 1.1157314 1.1628069 1.1628069 1.2948625 1.2948625 1.3272340 1.3272340 1.5438451 1.5438451 1.5664216 1.5664216 1.7745372 1.7745372 1.8863676 1.8863676 1.9585386 1.9585386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36564 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249817 -5.7249817 -3.2481787 -3.2481787 -3.2393338 -3.2393338 -3.2139150 -3.2139150 -1.9853665 -1.9853665 -1.9847744 -1.9847744 -1.9823926 -1.9823926 -1.9804021 -1.9804021 -1.9789127 -1.9789127 -1.9785764 -1.9785764 -1.9770292 -1.9770292 -1.9757150 -1.9757150 -1.9745274 -1.9745274 -1.9730594 -1.9730594 -0.1976036 -0.1976036 -0.0763631 -0.0763631 0.2607623 0.2607623 0.3062202 0.3062202 0.4331498 0.4331498 0.4426008 0.4426008 0.5284310 0.5284310 0.5564639 0.5564639 0.6079017 0.6079017 0.6622944 0.6622944 0.7749608 0.7749608 0.8593924 0.8593924 0.9409926 0.9409926 1.1157005 1.1157005 1.1622716 1.1622716 1.2944569 1.2944569 1.3265772 1.3265772 1.5442633 1.5442633 1.5663517 1.5663517 1.7738492 1.7738492 1.8863270 1.8863270 1.9586321 1.9586321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36619 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249812 -5.7249812 -3.2481842 -3.2481842 -3.2393332 -3.2393332 -3.2139145 -3.2139145 -1.9853638 -1.9853638 -1.9847755 -1.9847755 -1.9823940 -1.9823940 -1.9803975 -1.9803975 -1.9789142 -1.9789142 -1.9785776 -1.9785776 -1.9770289 -1.9770289 -1.9757132 -1.9757132 -1.9745273 -1.9745273 -1.9730590 -1.9730590 -0.1973144 -0.1973144 -0.0759777 -0.0759777 0.2603026 0.2603026 0.3058120 0.3058120 0.4331840 0.4331840 0.4424710 0.4424710 0.5284675 0.5284675 0.5565322 0.5565322 0.6079525 0.6079525 0.6623148 0.6623148 0.7750703 0.7750703 0.8597318 0.8597318 0.9407123 0.9407123 1.1156722 1.1156722 1.1617382 1.1617382 1.2940508 1.2940508 1.3259214 1.3259214 1.5446819 1.5446819 1.5662848 1.5662848 1.7731618 1.7731618 1.8862795 1.8862795 1.9587297 1.9587297 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36674 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249808 -5.7249808 -3.2481896 -3.2481896 -3.2393326 -3.2393326 -3.2139140 -3.2139140 -1.9853610 -1.9853610 -1.9847767 -1.9847767 -1.9823954 -1.9823954 -1.9803929 -1.9803929 -1.9789158 -1.9789158 -1.9785788 -1.9785788 -1.9770286 -1.9770286 -1.9757115 -1.9757115 -1.9745272 -1.9745272 -1.9730586 -1.9730586 -0.1970255 -0.1970255 -0.0755924 -0.0755924 0.2598434 0.2598434 0.3054021 0.3054021 0.4332199 0.4332199 0.4423418 0.4423418 0.5285041 0.5285041 0.5566003 0.5566003 0.6080037 0.6080037 0.6623356 0.6623356 0.7751803 0.7751803 0.8600710 0.8600710 0.9404306 0.9404306 1.1156464 1.1156464 1.1612067 1.1612067 1.2936443 1.2936443 1.3252668 1.3252668 1.5451008 1.5451008 1.5662206 1.5662206 1.7724750 1.7724750 1.8862250 1.8862250 1.9588316 1.9588316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36729 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249804 -5.7249804 -3.2481950 -3.2481950 -3.2393320 -3.2393320 -3.2139135 -3.2139135 -1.9853583 -1.9853583 -1.9847778 -1.9847778 -1.9823968 -1.9823968 -1.9803883 -1.9803883 -1.9789173 -1.9789173 -1.9785801 -1.9785801 -1.9770282 -1.9770282 -1.9757097 -1.9757097 -1.9745270 -1.9745270 -1.9730582 -1.9730582 -0.1967370 -0.1967370 -0.0752071 -0.0752071 0.2593846 0.2593846 0.3049906 0.3049906 0.4332575 0.4332575 0.4422131 0.4422131 0.5285408 0.5285408 0.5566680 0.5566680 0.6080552 0.6080552 0.6623570 0.6623570 0.7752910 0.7752910 0.8604100 0.8604100 0.9401474 0.9401474 1.1156230 1.1156230 1.1606770 1.1606770 1.2932372 1.2932372 1.3246133 1.3246133 1.5455200 1.5455200 1.5661594 1.5661594 1.7717888 1.7717888 1.8861636 1.8861636 1.9589378 1.9589378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36784 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249800 -5.7249800 -3.2482004 -3.2482004 -3.2393314 -3.2393314 -3.2139130 -3.2139130 -1.9853556 -1.9853556 -1.9847790 -1.9847790 -1.9823982 -1.9823982 -1.9803838 -1.9803838 -1.9789188 -1.9789188 -1.9785813 -1.9785813 -1.9770279 -1.9770279 -1.9757079 -1.9757079 -1.9745269 -1.9745269 -1.9730579 -1.9730579 -0.1964487 -0.1964487 -0.0748220 -0.0748220 0.2589263 0.2589263 0.3045777 0.3045777 0.4332966 0.4332966 0.4420848 0.4420848 0.5285777 0.5285777 0.5567354 0.5567354 0.6081072 0.6081072 0.6623789 0.6623789 0.7754022 0.7754022 0.8607487 0.8607487 0.9398628 0.9398628 1.1156022 1.1156022 1.1601492 1.1601492 1.2928296 1.2928296 1.3239610 1.3239610 1.5459396 1.5459396 1.5661010 1.5661010 1.7711033 1.7711033 1.8860952 1.8860952 1.9590485 1.9590485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36839 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249796 -5.7249796 -3.2482058 -3.2482058 -3.2393308 -3.2393308 -3.2139125 -3.2139125 -1.9853529 -1.9853529 -1.9847801 -1.9847801 -1.9823995 -1.9823995 -1.9803792 -1.9803792 -1.9789202 -1.9789202 -1.9785825 -1.9785825 -1.9770276 -1.9770276 -1.9757062 -1.9757062 -1.9745268 -1.9745268 -1.9730575 -1.9730575 -0.1961608 -0.1961608 -0.0744370 -0.0744370 0.2584685 0.2584685 0.3041632 0.3041632 0.4333375 0.4333375 0.4419571 0.4419571 0.5286146 0.5286146 0.5568025 0.5568025 0.6081596 0.6081596 0.6624013 0.6624013 0.7755140 0.7755140 0.8610873 0.8610873 0.9395768 0.9395768 1.1155837 1.1155837 1.1596232 1.1596232 1.2924216 1.2924216 1.3233098 1.3233098 1.5463594 1.5463594 1.5660455 1.5660455 1.7704184 1.7704184 1.8860198 1.8860198 1.9591637 1.9591637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36894 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249791 -5.7249791 -3.2482112 -3.2482112 -3.2393302 -3.2393302 -3.2139120 -3.2139120 -1.9853502 -1.9853502 -1.9847813 -1.9847813 -1.9824009 -1.9824009 -1.9803747 -1.9803747 -1.9789217 -1.9789217 -1.9785837 -1.9785837 -1.9770273 -1.9770273 -1.9757044 -1.9757044 -1.9745266 -1.9745266 -1.9730571 -1.9730571 -0.1958732 -0.1958732 -0.0740522 -0.0740522 0.2580113 0.2580113 0.3037472 0.3037472 0.4333798 0.4333798 0.4418300 0.4418300 0.5286517 0.5286517 0.5568694 0.5568694 0.6082123 0.6082123 0.6624242 0.6624242 0.7756263 0.7756263 0.8614255 0.8614255 0.9392894 0.9392894 1.1155678 1.1155678 1.1590991 1.1590991 1.2920131 1.2920131 1.3226598 1.3226598 1.5467795 1.5467795 1.5659929 1.5659929 1.7697341 1.7697341 1.8859375 1.8859375 1.9592835 1.9592835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36949 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249787 -5.7249787 -3.2482166 -3.2482166 -3.2393296 -3.2393296 -3.2139115 -3.2139115 -1.9853475 -1.9853475 -1.9847824 -1.9847824 -1.9824023 -1.9824023 -1.9803702 -1.9803702 -1.9789232 -1.9789232 -1.9785849 -1.9785849 -1.9770270 -1.9770270 -1.9757027 -1.9757027 -1.9745265 -1.9745265 -1.9730568 -1.9730568 -0.1955860 -0.1955860 -0.0736675 -0.0736675 0.2575545 0.2575545 0.3033298 0.3033298 0.4334238 0.4334238 0.4417033 0.4417033 0.5286888 0.5286888 0.5569359 0.5569359 0.6082654 0.6082654 0.6624476 0.6624476 0.7757393 0.7757393 0.8617636 0.8617636 0.9390006 0.9390006 1.1155543 1.1155543 1.1585769 1.1585769 1.2916041 1.2916041 1.3220109 1.3220109 1.5471998 1.5471998 1.5659431 1.5659431 1.7690504 1.7690504 1.8858482 1.8858482 1.9594079 1.9594079 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37004 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249783 -5.7249783 -3.2482219 -3.2482219 -3.2393291 -3.2393291 -3.2139111 -3.2139111 -1.9853448 -1.9853448 -1.9847835 -1.9847835 -1.9824036 -1.9824036 -1.9803657 -1.9803657 -1.9789247 -1.9789247 -1.9785861 -1.9785861 -1.9770267 -1.9770267 -1.9757010 -1.9757010 -1.9745264 -1.9745264 -1.9730564 -1.9730564 -0.1952991 -0.1952991 -0.0732829 -0.0732829 0.2570984 0.2570984 0.3029110 0.3029110 0.4334693 0.4334693 0.4415772 0.4415772 0.5287261 0.5287261 0.5570021 0.5570021 0.6083188 0.6083188 0.6624715 0.6624715 0.7758528 0.7758528 0.8621013 0.8621013 0.9387104 0.9387104 1.1155433 1.1155433 1.1580566 1.1580566 1.2911946 1.2911946 1.3213633 1.3213633 1.5476204 1.5476204 1.5658961 1.5658961 1.7683674 1.7683674 1.8857521 1.8857521 1.9595369 1.9595369 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37059 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249779 -5.7249779 -3.2482272 -3.2482272 -3.2393285 -3.2393285 -3.2139106 -3.2139106 -1.9853422 -1.9853422 -1.9847846 -1.9847846 -1.9824050 -1.9824050 -1.9803612 -1.9803612 -1.9789261 -1.9789261 -1.9785873 -1.9785873 -1.9770264 -1.9770264 -1.9756992 -1.9756992 -1.9745262 -1.9745262 -1.9730560 -1.9730560 -0.1950126 -0.1950126 -0.0728985 -0.0728985 0.2566428 0.2566428 0.3024909 0.3024909 0.4335163 0.4335163 0.4414516 0.4414516 0.5287634 0.5287634 0.5570680 0.5570680 0.6083726 0.6083726 0.6624959 0.6624959 0.7759669 0.7759669 0.8624388 0.8624388 0.9384189 0.9384189 1.1155347 1.1155347 1.1575382 1.1575382 1.2907847 1.2907847 1.3207168 1.3207168 1.5480413 1.5480413 1.5658519 1.5658519 1.7676851 1.7676851 1.8856490 1.8856490 1.9596707 1.9596707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37115 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249775 -5.7249775 -3.2482325 -3.2482325 -3.2393279 -3.2393279 -3.2139101 -3.2139101 -1.9853396 -1.9853396 -1.9847857 -1.9847857 -1.9824063 -1.9824063 -1.9803568 -1.9803568 -1.9789276 -1.9789276 -1.9785885 -1.9785885 -1.9770260 -1.9770260 -1.9756975 -1.9756975 -1.9745261 -1.9745261 -1.9730556 -1.9730556 -0.1947264 -0.1947264 -0.0725142 -0.0725142 0.2561877 0.2561877 0.3020694 0.3020694 0.4335648 0.4335648 0.4413265 0.4413265 0.5288008 0.5288008 0.5571337 0.5571337 0.6084268 0.6084268 0.6625208 0.6625208 0.7760816 0.7760816 0.8627760 0.8627760 0.9381260 0.9381260 1.1155285 1.1155285 1.1570217 1.1570217 1.2903743 1.2903743 1.3200716 1.3200716 1.5484624 1.5484624 1.5658106 1.5658106 1.7670034 1.7670034 1.8855391 1.8855391 1.9598092 1.9598092 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37170 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249770 -5.7249770 -3.2482378 -3.2482378 -3.2393273 -3.2393273 -3.2139096 -3.2139096 -1.9853369 -1.9853369 -1.9847867 -1.9847867 -1.9824077 -1.9824077 -1.9803523 -1.9803523 -1.9789290 -1.9789290 -1.9785897 -1.9785897 -1.9770257 -1.9770257 -1.9756958 -1.9756958 -1.9745260 -1.9745260 -1.9730553 -1.9730553 -0.1944406 -0.1944406 -0.0721301 -0.0721301 0.2557333 0.2557333 0.3016466 0.3016466 0.4336147 0.4336147 0.4412019 0.4412019 0.5288382 0.5288382 0.5571990 0.5571990 0.6084813 0.6084813 0.6625461 0.6625461 0.7761969 0.7761969 0.8631129 0.8631129 0.9378318 0.9378318 1.1155247 1.1155247 1.1565071 1.1565071 1.2899635 1.2899635 1.3194276 1.3194276 1.5488837 1.5488837 1.5657721 1.5657721 1.7663224 1.7663224 1.8854223 1.8854223 1.9599525 1.9599525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37225 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249766 -5.7249766 -3.2482431 -3.2482431 -3.2393268 -3.2393268 -3.2139091 -3.2139091 -1.9853343 -1.9853343 -1.9847878 -1.9847878 -1.9824090 -1.9824090 -1.9803479 -1.9803479 -1.9789305 -1.9789305 -1.9785909 -1.9785909 -1.9770254 -1.9770254 -1.9756940 -1.9756940 -1.9745258 -1.9745258 -1.9730549 -1.9730549 -0.1941551 -0.1941551 -0.0717462 -0.0717462 0.2552794 0.2552794 0.3012226 0.3012226 0.4336661 0.4336661 0.4410779 0.4410779 0.5288757 0.5288757 0.5572640 0.5572640 0.6085362 0.6085362 0.6625718 0.6625718 0.7763128 0.7763128 0.8634494 0.8634494 0.9375363 0.9375363 1.1155234 1.1155234 1.1559944 1.1559944 1.2895522 1.2895522 1.3187848 1.3187848 1.5493053 1.5493053 1.5657365 1.5657365 1.7656420 1.7656420 1.8852987 1.8852987 1.9601007 1.9601007 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37280 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249762 -5.7249762 -3.2482483 -3.2482483 -3.2393262 -3.2393262 -3.2139087 -3.2139087 -1.9853318 -1.9853318 -1.9847888 -1.9847888 -1.9824104 -1.9824104 -1.9803435 -1.9803435 -1.9789319 -1.9789319 -1.9785921 -1.9785921 -1.9770251 -1.9770251 -1.9756923 -1.9756923 -1.9745257 -1.9745257 -1.9730545 -1.9730545 -0.1938700 -0.1938700 -0.0713624 -0.0713624 0.2548262 0.2548262 0.3007973 0.3007973 0.4337188 0.4337188 0.4409544 0.4409544 0.5289133 0.5289133 0.5573287 0.5573287 0.6085915 0.6085915 0.6625981 0.6625981 0.7764292 0.7764292 0.8637857 0.8637857 0.9372395 0.9372395 1.1155245 1.1155245 1.1554837 1.1554837 1.2891405 1.2891405 1.3181433 1.3181433 1.5497270 1.5497270 1.5657036 1.5657036 1.7649623 1.7649623 1.8851684 1.8851684 1.9602536 1.9602536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37335 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249758 -5.7249758 -3.2482535 -3.2482535 -3.2393256 -3.2393256 -3.2139082 -3.2139082 -1.9853292 -1.9853292 -1.9847899 -1.9847899 -1.9824117 -1.9824117 -1.9803391 -1.9803391 -1.9789334 -1.9789334 -1.9785932 -1.9785932 -1.9770248 -1.9770248 -1.9756906 -1.9756906 -1.9745256 -1.9745256 -1.9730542 -1.9730542 -0.1935854 -0.1935854 -0.0709788 -0.0709788 0.2543736 0.2543736 0.3003709 0.3003709 0.4337730 0.4337730 0.4408314 0.4408314 0.5289509 0.5289509 0.5573931 0.5573931 0.6086470 0.6086470 0.6626247 0.6626247 0.7765462 0.7765462 0.8641216 0.8641216 0.9369414 0.9369414 1.1155280 1.1155280 1.1549749 1.1549749 1.2887283 1.2887283 1.3175030 1.3175030 1.5501490 1.5501490 1.5656735 1.5656735 1.7642833 1.7642833 1.8850314 1.8850314 1.9604115 1.9604115 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37390 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249754 -5.7249754 -3.2482587 -3.2482587 -3.2393250 -3.2393250 -3.2139077 -3.2139077 -1.9853266 -1.9853266 -1.9847909 -1.9847909 -1.9824130 -1.9824130 -1.9803347 -1.9803347 -1.9789348 -1.9789348 -1.9785944 -1.9785944 -1.9770245 -1.9770245 -1.9756889 -1.9756889 -1.9745254 -1.9745254 -1.9730538 -1.9730538 -0.1933011 -0.1933011 -0.0705955 -0.0705955 0.2539216 0.2539216 0.2999433 0.2999433 0.4338285 0.4338285 0.4407090 0.4407090 0.5289886 0.5289886 0.5574572 0.5574572 0.6087030 0.6087030 0.6626518 0.6626518 0.7766637 0.7766637 0.8644572 0.8644572 0.9366421 0.9366421 1.1155339 1.1155339 1.1544680 1.1544680 1.2883157 1.2883157 1.3168640 1.3168640 1.5505711 1.5505711 1.5656462 1.5656462 1.7636050 1.7636050 1.8848877 1.8848877 1.9605742 1.9605742 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37445 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249750 -5.7249750 -3.2482639 -3.2482639 -3.2393245 -3.2393245 -3.2139072 -3.2139072 -1.9853241 -1.9853241 -1.9847919 -1.9847919 -1.9824143 -1.9824143 -1.9803303 -1.9803303 -1.9789362 -1.9789362 -1.9785956 -1.9785956 -1.9770242 -1.9770242 -1.9756872 -1.9756872 -1.9745253 -1.9745253 -1.9730534 -1.9730534 -0.1930172 -0.1930172 -0.0702123 -0.0702123 0.2534703 0.2534703 0.2995146 0.2995146 0.4338854 0.4338854 0.4405870 0.4405870 0.5290263 0.5290263 0.5575210 0.5575210 0.6087592 0.6087592 0.6626793 0.6626793 0.7767819 0.7767819 0.8647925 0.8647925 0.9363414 0.9363414 1.1155422 1.1155422 1.1539630 1.1539630 1.2879027 1.2879027 1.3162263 1.3162263 1.5509934 1.5509934 1.5656217 1.5656217 1.7629274 1.7629274 1.8847374 1.8847374 1.9607419 1.9607419 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37500 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249746 -5.7249746 -3.2482691 -3.2482691 -3.2393239 -3.2393239 -3.2139068 -3.2139068 -1.9853216 -1.9853216 -1.9847930 -1.9847930 -1.9824157 -1.9824157 -1.9803260 -1.9803260 -1.9789376 -1.9789376 -1.9785967 -1.9785967 -1.9770239 -1.9770239 -1.9756855 -1.9756855 -1.9745252 -1.9745252 -1.9730530 -1.9730530 -0.1927336 -0.1927336 -0.0698293 -0.0698293 0.2530197 0.2530197 0.2990848 0.2990848 0.4339435 0.4339435 0.4404657 0.4404657 0.5290640 0.5290640 0.5575845 0.5575845 0.6088158 0.6088158 0.6627073 0.6627073 0.7769006 0.7769006 0.8651274 0.8651274 0.9360396 0.9360396 1.1155528 1.1155528 1.1534600 1.1534600 1.2874892 1.2874892 1.3155899 1.3155899 1.5514158 1.5514158 1.5656000 1.5656000 1.7622505 1.7622505 1.8845805 1.8845805 1.9609144 1.9609144 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37555 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249742 -5.7249742 -3.2482743 -3.2482743 -3.2393233 -3.2393233 -3.2139063 -3.2139063 -1.9853191 -1.9853191 -1.9847940 -1.9847940 -1.9824170 -1.9824170 -1.9803216 -1.9803216 -1.9789390 -1.9789390 -1.9785979 -1.9785979 -1.9770236 -1.9770236 -1.9756838 -1.9756838 -1.9745250 -1.9745250 -1.9730527 -1.9730527 -0.1924506 -0.1924506 -0.0694466 -0.0694466 0.2525697 0.2525697 0.2986539 0.2986539 0.4340030 0.4340030 0.4403448 0.4403448 0.5291018 0.5291018 0.5576477 0.5576477 0.6088727 0.6088727 0.6627357 0.6627357 0.7770199 0.7770199 0.8654619 0.8654619 0.9357365 0.9357365 1.1155659 1.1155659 1.1529589 1.1529589 1.2870754 1.2870754 1.3149548 1.3149548 1.5518384 1.5518384 1.5655810 1.5655810 1.7615743 1.7615743 1.8844171 1.8844171 1.9610918 1.9610918 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37610 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249738 -5.7249738 -3.2482794 -3.2482794 -3.2393228 -3.2393228 -3.2139058 -3.2139058 -1.9853166 -1.9853166 -1.9847950 -1.9847950 -1.9824183 -1.9824183 -1.9803173 -1.9803173 -1.9789404 -1.9789404 -1.9785990 -1.9785990 -1.9770233 -1.9770233 -1.9756821 -1.9756821 -1.9745249 -1.9745249 -1.9730523 -1.9730523 -0.1921679 -0.1921679 -0.0690641 -0.0690641 0.2521205 0.2521205 0.2982221 0.2982221 0.4340637 0.4340637 0.4402245 0.4402245 0.5291395 0.5291395 0.5577106 0.5577106 0.6089300 0.6089300 0.6627644 0.6627644 0.7771397 0.7771397 0.8657961 0.8657961 0.9354323 0.9354323 1.1155813 1.1155813 1.1524598 1.1524598 1.2866611 1.2866611 1.3143210 1.3143210 1.5522612 1.5522612 1.5655648 1.5655648 1.7608989 1.7608989 1.8842473 1.8842473 1.9612742 1.9612742 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37665 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249734 -5.7249734 -3.2482845 -3.2482845 -3.2393222 -3.2393222 -3.2139054 -3.2139054 -1.9853141 -1.9853141 -1.9847959 -1.9847959 -1.9824196 -1.9824196 -1.9803130 -1.9803130 -1.9789418 -1.9789418 -1.9786002 -1.9786002 -1.9770229 -1.9770229 -1.9756804 -1.9756804 -1.9745248 -1.9745248 -1.9730519 -1.9730519 -0.1918856 -0.1918856 -0.0686818 -0.0686818 0.2516719 0.2516719 0.2977892 0.2977892 0.4341256 0.4341256 0.4401047 0.4401047 0.5291773 0.5291773 0.5577732 0.5577732 0.6089876 0.6089876 0.6627936 0.6627936 0.7772601 0.7772601 0.8661298 0.8661298 0.9351268 0.9351268 1.1155990 1.1155990 1.1519627 1.1519627 1.2862464 1.2862464 1.3136885 1.3136885 1.5526840 1.5526840 1.5655514 1.5655514 1.7602241 1.7602241 1.8840711 1.8840711 1.9614614 1.9614614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37720 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249729 -5.7249729 -3.2482880 -3.2482880 -3.2393214 -3.2393214 -3.2139038 -3.2139038 -1.9853097 -1.9853097 -1.9847775 -1.9847775 -1.9824118 -1.9824118 -1.9803052 -1.9803052 -1.9789223 -1.9789223 -1.9785663 -1.9785663 -1.9770174 -1.9770174 -1.9756779 -1.9756779 -1.9745195 -1.9745195 -1.9730426 -1.9730426 -0.1916038 -0.1916038 -0.0682993 -0.0682993 0.2512262 0.2512262 0.2973563 0.2973563 0.4341911 0.4341911 0.4399864 0.4399864 0.5292198 0.5292198 0.5578371 0.5578371 0.6090536 0.6090536 0.6628247 0.6628247 0.7773826 0.7773826 0.8664689 0.8664689 0.9348202 0.9348202 1.1156193 1.1156193 1.1514684 1.1514684 1.2858318 1.2858318 1.3130584 1.3130584 1.5531070 1.5531070 1.5655431 1.5655431 1.7595510 1.7595510 1.8838929 1.8838929 1.9616585 1.9616585 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37775 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249725 -5.7249725 -3.2482931 -3.2482931 -3.2393208 -3.2393208 -3.2139034 -3.2139034 -1.9853073 -1.9853073 -1.9847785 -1.9847785 -1.9824132 -1.9824132 -1.9803009 -1.9803009 -1.9789238 -1.9789238 -1.9785675 -1.9785675 -1.9770171 -1.9770171 -1.9756762 -1.9756762 -1.9745194 -1.9745194 -1.9730422 -1.9730422 -0.1913224 -0.1913224 -0.0679175 -0.0679175 0.2507791 0.2507791 0.2969215 0.2969215 0.4342554 0.4342554 0.4398677 0.4398677 0.5292576 0.5292576 0.5578990 0.5578990 0.6091117 0.6091117 0.6628547 0.6628547 0.7775042 0.7775042 0.8668018 0.8668018 0.9345125 0.9345125 1.1156417 1.1156417 1.1509752 1.1509752 1.2854163 1.2854163 1.3124286 1.3124286 1.5535301 1.5535301 1.5655351 1.5655351 1.7588777 1.7588777 1.8837041 1.8837041 1.9618555 1.9618555 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37830 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249721 -5.7249721 -3.2482982 -3.2482982 -3.2393203 -3.2393203 -3.2139029 -3.2139029 -1.9853048 -1.9853048 -1.9847794 -1.9847794 -1.9824145 -1.9824145 -1.9802967 -1.9802967 -1.9789252 -1.9789252 -1.9785687 -1.9785687 -1.9770168 -1.9770168 -1.9756746 -1.9756746 -1.9745192 -1.9745192 -1.9730419 -1.9730419 -0.1910414 -0.1910414 -0.0675360 -0.0675360 0.2503327 0.2503327 0.2964859 0.2964859 0.4343209 0.4343209 0.4397496 0.4397496 0.5292954 0.5292954 0.5579607 0.5579607 0.6091702 0.6091702 0.6628850 0.6628850 0.7776263 0.7776263 0.8671344 0.8671344 0.9342035 0.9342035 1.1156665 1.1156665 1.1504840 1.1504840 1.2850005 1.2850005 1.3118002 1.3118002 1.5539532 1.5539532 1.5655298 1.5655298 1.7582051 1.7582051 1.8835090 1.8835090 1.9620574 1.9620574 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37885 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249717 -5.7249717 -3.2483033 -3.2483033 -3.2393197 -3.2393197 -3.2139024 -3.2139024 -1.9853024 -1.9853024 -1.9847804 -1.9847804 -1.9824158 -1.9824158 -1.9802924 -1.9802924 -1.9789266 -1.9789266 -1.9785698 -1.9785698 -1.9770165 -1.9770165 -1.9756729 -1.9756729 -1.9745191 -1.9745191 -1.9730415 -1.9730415 -0.1907609 -0.1907609 -0.0671547 -0.0671547 0.2498871 0.2498871 0.2960495 0.2960495 0.4343875 0.4343875 0.4396320 0.4396320 0.5293332 0.5293332 0.5580220 0.5580220 0.6092290 0.6092290 0.6629157 0.6629157 0.7777489 0.7777489 0.8674665 0.8674665 0.9338935 0.9338935 1.1156936 1.1156936 1.1499948 1.1499948 1.2845843 1.2845843 1.3111731 1.3111731 1.5543765 1.5543765 1.5655273 1.5655273 1.7575332 1.7575332 1.8833079 1.8833079 1.9622642 1.9622642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37941 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249713 -5.7249713 -3.2483083 -3.2483083 -3.2393192 -3.2393192 -3.2139020 -3.2139020 -1.9853000 -1.9853000 -1.9847814 -1.9847814 -1.9824170 -1.9824170 -1.9802882 -1.9802882 -1.9789280 -1.9789280 -1.9785710 -1.9785710 -1.9770163 -1.9770163 -1.9756712 -1.9756712 -1.9745190 -1.9745190 -1.9730412 -1.9730412 -0.1904808 -0.1904808 -0.0667737 -0.0667737 0.2494423 0.2494423 0.2956122 0.2956122 0.4344553 0.4344553 0.4395149 0.4395149 0.5293710 0.5293710 0.5580831 0.5580831 0.6092881 0.6092881 0.6629468 0.6629468 0.7778722 0.7778722 0.8677981 0.8677981 0.9335823 0.9335823 1.1157230 1.1157230 1.1495076 1.1495076 1.2841677 1.2841677 1.3105475 1.3105475 1.5547998 1.5547998 1.5655275 1.5655275 1.7568622 1.7568622 1.8831008 1.8831008 1.9624757 1.9624757 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37996 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249710 -5.7249710 -3.2483147 -3.2483147 -3.2393188 -3.2393188 -3.2139017 -3.2139017 -1.9853196 -1.9853196 -1.9847987 -1.9847987 -1.9824234 -1.9824234 -1.9803006 -1.9803006 -1.9789406 -1.9789406 -1.9785778 -1.9785778 -1.9770170 -1.9770170 -1.9756700 -1.9756700 -1.9745229 -1.9745229 -1.9730467 -1.9730467 -0.1902014 -0.1902014 -0.0663933 -0.0663933 0.2489972 0.2489972 0.2951737 0.2951737 0.4345241 0.4345241 0.4393958 0.4393958 0.5294049 0.5294049 0.5581437 0.5581437 0.6093460 0.6093460 0.6629676 0.6629676 0.7779958 0.7779958 0.8681243 0.8681243 0.9332692 0.9332692 1.1157545 1.1157545 1.1490216 1.1490216 1.2837493 1.2837493 1.3099218 1.3099218 1.5552230 1.5552230 1.5655303 1.5655303 1.7561911 1.7561911 1.8828827 1.8828827 1.9626872 1.9626872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38051 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249706 -5.7249706 -3.2483197 -3.2483197 -3.2393183 -3.2393183 -3.2139012 -3.2139012 -1.9853174 -1.9853174 -1.9847996 -1.9847996 -1.9824247 -1.9824247 -1.9802964 -1.9802964 -1.9789420 -1.9789420 -1.9785790 -1.9785790 -1.9770167 -1.9770167 -1.9756684 -1.9756684 -1.9745228 -1.9745228 -1.9730464 -1.9730464 -0.1899223 -0.1899223 -0.0660129 -0.0660129 0.2485539 0.2485539 0.2947348 0.2947348 0.4345940 0.4345940 0.4392798 0.4392798 0.5294427 0.5294427 0.5582041 0.5582041 0.6094057 0.6094057 0.6629994 0.6629994 0.7781202 0.7781202 0.8684550 0.8684550 0.9329559 0.9329559 1.1157885 1.1157885 1.1485383 1.1485383 1.2833320 1.2833320 1.3092990 1.3092990 1.5556464 1.5556464 1.5655359 1.5655359 1.7555216 1.7555216 1.8826637 1.8826637 1.9629083 1.9629083 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38106 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249702 -5.7249702 -3.2483247 -3.2483247 -3.2393177 -3.2393177 -3.2139008 -3.2139008 -1.9853151 -1.9853151 -1.9848005 -1.9848005 -1.9824260 -1.9824260 -1.9802923 -1.9802923 -1.9789434 -1.9789434 -1.9785801 -1.9785801 -1.9770165 -1.9770165 -1.9756667 -1.9756667 -1.9745227 -1.9745227 -1.9730460 -1.9730460 -0.1896436 -0.1896436 -0.0656327 -0.0656327 0.2481115 0.2481115 0.2942953 0.2942953 0.4346650 0.4346650 0.4391644 0.4391644 0.5294804 0.5294804 0.5582642 0.5582642 0.6094656 0.6094656 0.6630315 0.6630315 0.7782451 0.7782451 0.8687853 0.8687853 0.9326415 0.9326415 1.1158248 1.1158248 1.1480571 1.1480571 1.2829144 1.2829144 1.3086775 1.3086775 1.5560699 1.5560699 1.5655442 1.5655442 1.7548528 1.7548528 1.8824389 1.8824389 1.9631341 1.9631341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38161 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249698 -5.7249698 -3.2483296 -3.2483296 -3.2393172 -3.2393172 -3.2139003 -3.2139003 -1.9853129 -1.9853129 -1.9848013 -1.9848013 -1.9824273 -1.9824273 -1.9802881 -1.9802881 -1.9789448 -1.9789448 -1.9785813 -1.9785813 -1.9770162 -1.9770162 -1.9756651 -1.9756651 -1.9745226 -1.9745226 -1.9730457 -1.9730457 -0.1893654 -0.1893654 -0.0652529 -0.0652529 0.2476699 0.2476699 0.2938551 0.2938551 0.4347369 0.4347369 0.4390495 0.4390495 0.5295181 0.5295181 0.5583239 0.5583239 0.6095259 0.6095259 0.6630639 0.6630639 0.7783706 0.7783706 0.8691151 0.8691151 0.9323261 0.9323261 1.1158633 1.1158633 1.1475780 1.1475780 1.2824964 1.2824964 1.3080575 1.3080575 1.5564934 1.5564934 1.5655552 1.5655552 1.7541847 1.7541847 1.8822084 1.8822084 1.9633647 1.9633647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38216 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249694 -5.7249694 -3.2483346 -3.2483346 -3.2393166 -3.2393166 -3.2138999 -3.2138999 -1.9853107 -1.9853107 -1.9848022 -1.9848022 -1.9824286 -1.9824286 -1.9802839 -1.9802839 -1.9789462 -1.9789462 -1.9785824 -1.9785824 -1.9770159 -1.9770159 -1.9756634 -1.9756634 -1.9745225 -1.9745225 -1.9730454 -1.9730454 -0.1890877 -0.1890877 -0.0648734 -0.0648734 0.2472291 0.2472291 0.2934142 0.2934142 0.4348099 0.4348099 0.4389351 0.4389351 0.5295557 0.5295557 0.5583834 0.5583834 0.6095864 0.6095864 0.6630967 0.6630967 0.7784966 0.7784966 0.8694444 0.8694444 0.9320096 0.9320096 1.1159041 1.1159041 1.1471008 1.1471008 1.2820781 1.2820781 1.3074390 1.3074390 1.5569169 1.5569169 1.5655688 1.5655688 1.7535174 1.7535174 1.8819722 1.8819722 1.9635999 1.9635999 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38271 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249691 -5.7249691 -3.2483395 -3.2483395 -3.2393161 -3.2393161 -3.2138994 -3.2138994 -1.9853086 -1.9853086 -1.9848030 -1.9848030 -1.9824298 -1.9824298 -1.9802798 -1.9802798 -1.9789475 -1.9789475 -1.9785836 -1.9785836 -1.9770156 -1.9770156 -1.9756618 -1.9756618 -1.9745224 -1.9745224 -1.9730451 -1.9730451 -0.1888105 -0.1888105 -0.0644942 -0.0644942 0.2467892 0.2467892 0.2929727 0.2929727 0.4348839 0.4348839 0.4388213 0.4388213 0.5295933 0.5295933 0.5584426 0.5584426 0.6096472 0.6096472 0.6631298 0.6631298 0.7786231 0.7786231 0.8697732 0.8697732 0.9316922 0.9316922 1.1159471 1.1159471 1.1466257 1.1466257 1.2816595 1.2816595 1.3068218 1.3068218 1.5573404 1.5573404 1.5655851 1.5655851 1.7528510 1.7528510 1.8817306 1.8817306 1.9638397 1.9638397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38326 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249687 -5.7249687 -3.2483444 -3.2483444 -3.2393156 -3.2393156 -3.2138990 -3.2138990 -1.9853064 -1.9853064 -1.9848039 -1.9848039 -1.9824311 -1.9824311 -1.9802757 -1.9802757 -1.9789489 -1.9789489 -1.9785847 -1.9785847 -1.9770153 -1.9770153 -1.9756602 -1.9756602 -1.9745223 -1.9745223 -1.9730448 -1.9730448 -0.1885339 -0.1885339 -0.0641154 -0.0641154 0.2463502 0.2463502 0.2925305 0.2925305 0.4349588 0.4349588 0.4387080 0.4387080 0.5296309 0.5296309 0.5585014 0.5585014 0.6097083 0.6097083 0.6631632 0.6631632 0.7787503 0.7787503 0.8701015 0.8701015 0.9313738 0.9313738 1.1159924 1.1159924 1.1461526 1.1461526 1.2812405 1.2812405 1.3062062 1.3062062 1.5577639 1.5577639 1.5656041 1.5656041 1.7521853 1.7521853 1.8814835 1.8814835 1.9640840 1.9640840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38381 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249683 -5.7249683 -3.2483493 -3.2483493 -3.2393150 -3.2393150 -3.2138986 -3.2138986 -1.9853043 -1.9853043 -1.9848047 -1.9848047 -1.9824324 -1.9824324 -1.9802716 -1.9802716 -1.9789503 -1.9789503 -1.9785858 -1.9785858 -1.9770151 -1.9770151 -1.9756585 -1.9756585 -1.9745222 -1.9745222 -1.9730444 -1.9730444 -0.1882577 -0.1882577 -0.0637369 -0.0637369 0.2459120 0.2459120 0.2920879 0.2920879 0.4350347 0.4350347 0.4385953 0.4385953 0.5296684 0.5296684 0.5585600 0.5585600 0.6097697 0.6097697 0.6631969 0.6631969 0.7788779 0.7788779 0.8704293 0.8704293 0.9310544 0.9310544 1.1160399 1.1160399 1.1456816 1.1456816 1.2808213 1.2808213 1.3055920 1.3055920 1.5581873 1.5581873 1.5656257 1.5656257 1.7515204 1.7515204 1.8812310 1.8812310 1.9643329 1.9643329 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38436 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249679 -5.7249679 -3.2483542 -3.2483542 -3.2393145 -3.2393145 -3.2138981 -3.2138981 -1.9853022 -1.9853022 -1.9848055 -1.9848055 -1.9824336 -1.9824336 -1.9802675 -1.9802675 -1.9789516 -1.9789516 -1.9785870 -1.9785870 -1.9770148 -1.9770148 -1.9756569 -1.9756569 -1.9745221 -1.9745221 -1.9730441 -1.9730441 -0.1879820 -0.1879820 -0.0633587 -0.0633587 0.2454747 0.2454747 0.2916447 0.2916447 0.4351114 0.4351114 0.4384831 0.4384831 0.5297058 0.5297058 0.5586182 0.5586182 0.6098313 0.6098313 0.6632310 0.6632310 0.7790062 0.7790062 0.8707566 0.8707566 0.9307340 0.9307340 1.1160896 1.1160896 1.1452126 1.1452126 1.2804017 1.2804017 1.3049794 1.3049794 1.5586108 1.5586108 1.5656500 1.5656500 1.7508563 1.7508563 1.8809733 1.8809733 1.9645863 1.9645863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38491 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249675 -5.7249675 -3.2483590 -3.2483590 -3.2393140 -3.2393140 -3.2138977 -3.2138977 -1.9853000 -1.9853000 -1.9848063 -1.9848063 -1.9824349 -1.9824349 -1.9802635 -1.9802635 -1.9789530 -1.9789530 -1.9785881 -1.9785881 -1.9770145 -1.9770145 -1.9756553 -1.9756553 -1.9745220 -1.9745220 -1.9730438 -1.9730438 -0.1877068 -0.1877068 -0.0629809 -0.0629809 0.2450384 0.2450384 0.2912010 0.2912010 0.4351891 0.4351891 0.4383715 0.4383715 0.5297432 0.5297432 0.5586761 0.5586761 0.6098931 0.6098931 0.6632653 0.6632653 0.7791349 0.7791349 0.8710833 0.8710833 0.9304128 0.9304128 1.1161415 1.1161415 1.1447457 1.1447457 1.2799819 1.2799819 1.3043682 1.3043682 1.5590342 1.5590342 1.5656768 1.5656768 1.7501930 1.7501930 1.8807104 1.8807104 1.9648441 1.9648441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38546 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249672 -5.7249672 -3.2483638 -3.2483638 -3.2393135 -3.2393135 -3.2138973 -3.2138973 -1.9852980 -1.9852980 -1.9848070 -1.9848070 -1.9824361 -1.9824361 -1.9802594 -1.9802594 -1.9789543 -1.9789543 -1.9785892 -1.9785892 -1.9770142 -1.9770142 -1.9756537 -1.9756537 -1.9745218 -1.9745218 -1.9730435 -1.9730435 -0.1874322 -0.1874322 -0.0626035 -0.0626035 0.2446029 0.2446029 0.2907568 0.2907568 0.4352677 0.4352677 0.4382605 0.4382605 0.5297806 0.5297806 0.5587337 0.5587337 0.6099552 0.6099552 0.6632999 0.6632999 0.7792642 0.7792642 0.8714095 0.8714095 0.9300906 0.9300906 1.1161957 1.1161957 1.1442808 1.1442808 1.2795618 1.2795618 1.3037585 1.3037585 1.5594575 1.5594575 1.5657063 1.5657063 1.7495305 1.7495305 1.8804424 1.8804424 1.9651063 1.9651063 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38601 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249668 -5.7249668 -3.2483686 -3.2483686 -3.2393129 -3.2393129 -3.2138968 -3.2138968 -1.9852959 -1.9852959 -1.9848078 -1.9848078 -1.9824374 -1.9824374 -1.9802554 -1.9802554 -1.9789556 -1.9789556 -1.9785903 -1.9785903 -1.9770140 -1.9770140 -1.9756521 -1.9756521 -1.9745217 -1.9745217 -1.9730432 -1.9730432 -0.1871581 -0.1871581 -0.0622265 -0.0622265 0.2441684 0.2441684 0.2903122 0.2903122 0.4353470 0.4353470 0.4381499 0.4381499 0.5298178 0.5298178 0.5587910 0.5587910 0.6100176 0.6100176 0.6633348 0.6633348 0.7793941 0.7793941 0.8717351 0.8717351 0.9297675 0.9297675 1.1162520 1.1162520 1.1438180 1.1438180 1.2791414 1.2791414 1.3031504 1.3031504 1.5598808 1.5598808 1.5657385 1.5657385 1.7488688 1.7488688 1.8801695 1.8801695 1.9653729 1.9653729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38656 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249664 -5.7249664 -3.2483734 -3.2483734 -3.2393124 -3.2393124 -3.2138964 -3.2138964 -1.9852939 -1.9852939 -1.9848085 -1.9848085 -1.9824386 -1.9824386 -1.9802514 -1.9802514 -1.9789570 -1.9789570 -1.9785915 -1.9785915 -1.9770137 -1.9770137 -1.9756505 -1.9756505 -1.9745216 -1.9745216 -1.9730428 -1.9730428 -0.1868846 -0.1868846 -0.0618498 -0.0618498 0.2437348 0.2437348 0.2898672 0.2898672 0.4354273 0.4354273 0.4380400 0.4380400 0.5298550 0.5298550 0.5588479 0.5588479 0.6100802 0.6100802 0.6633700 0.6633700 0.7795245 0.7795245 0.8720601 0.8720601 0.9294435 0.9294435 1.1163104 1.1163104 1.1433573 1.1433573 1.2787207 1.2787207 1.3025437 1.3025437 1.5603040 1.5603040 1.5657732 1.5657732 1.7482079 1.7482079 1.8798917 1.8798917 1.9656437 1.9656437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38711 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249660 -5.7249660 -3.2483782 -3.2483782 -3.2393119 -3.2393119 -3.2138960 -3.2138960 -1.9852918 -1.9852918 -1.9848093 -1.9848093 -1.9824399 -1.9824399 -1.9802474 -1.9802474 -1.9789583 -1.9789583 -1.9785926 -1.9785926 -1.9770134 -1.9770134 -1.9756489 -1.9756489 -1.9745215 -1.9745215 -1.9730425 -1.9730425 -0.1866116 -0.1866116 -0.0614735 -0.0614735 0.2433022 0.2433022 0.2894218 0.2894218 0.4355083 0.4355083 0.4379306 0.4379306 0.5298922 0.5298922 0.5589046 0.5589046 0.6101430 0.6101430 0.6634055 0.6634055 0.7796554 0.7796554 0.8723846 0.8723846 0.9291187 0.9291187 1.1163711 1.1163711 1.1428987 1.1428987 1.2782998 1.2782998 1.3019387 1.3019387 1.5607271 1.5607271 1.5658105 1.5658105 1.7475479 1.7475479 1.8796090 1.8796090 1.9659187 1.9659187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38767 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249657 -5.7249657 -3.2483830 -3.2483830 -3.2393122 -3.2393122 -3.2138960 -3.2138960 -1.9853082 -1.9853082 -1.9848124 -1.9848124 -1.9824460 -1.9824460 -1.9802545 -1.9802545 -1.9789741 -1.9789741 -1.9785940 -1.9785940 -1.9770183 -1.9770183 -1.9756738 -1.9756738 -1.9745250 -1.9745250 -1.9730681 -1.9730681 -0.1863392 -0.1863392 -0.0610977 -0.0610977 0.2428705 0.2428705 0.2889758 0.2889758 0.4355888 0.4355888 0.4378214 0.4378214 0.5299292 0.5299292 0.5589566 0.5589566 0.6102060 0.6102060 0.6634383 0.6634383 0.7797855 0.7797855 0.8727080 0.8727080 0.9287923 0.9287923 1.1164329 1.1164329 1.1424415 1.1424415 1.2778786 1.2778786 1.3013349 1.3013349 1.5611495 1.5611495 1.5658504 1.5658504 1.7468838 1.7468838 1.8793175 1.8793175 1.9661914 1.9661914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38822 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249653 -5.7249653 -3.2483877 -3.2483877 -3.2393117 -3.2393117 -3.2138956 -3.2138956 -1.9853062 -1.9853062 -1.9848132 -1.9848132 -1.9824472 -1.9824472 -1.9802506 -1.9802506 -1.9789754 -1.9789754 -1.9785951 -1.9785951 -1.9770181 -1.9770181 -1.9756722 -1.9756722 -1.9745249 -1.9745249 -1.9730678 -1.9730678 -0.1860674 -0.1860674 -0.0607222 -0.0607222 0.2424398 0.2424398 0.2885298 0.2885298 0.4356714 0.4356714 0.4377131 0.4377131 0.5299661 0.5299661 0.5590127 0.5590127 0.6102693 0.6102693 0.6634743 0.6634743 0.7799175 0.7799175 0.8730313 0.8730313 0.9284658 0.9284658 1.1164978 1.1164978 1.1419870 1.1419870 1.2774572 1.2774572 1.3007329 1.3007329 1.5615723 1.5615723 1.5658928 1.5658928 1.7462254 1.7462254 1.8790255 1.8790255 1.9664747 1.9664747 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38877 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249650 -5.7249650 -3.2483924 -3.2483924 -3.2393111 -3.2393111 -3.2138951 -3.2138951 -1.9853042 -1.9853042 -1.9848139 -1.9848139 -1.9824484 -1.9824484 -1.9802466 -1.9802466 -1.9789767 -1.9789767 -1.9785962 -1.9785962 -1.9770178 -1.9770178 -1.9756707 -1.9756707 -1.9745248 -1.9745248 -1.9730675 -1.9730675 -0.1857961 -0.1857961 -0.0603472 -0.0603472 0.2420101 0.2420101 0.2880835 0.2880835 0.4357547 0.4357547 0.4376053 0.4376053 0.5300030 0.5300030 0.5590684 0.5590684 0.6103328 0.6103328 0.6635105 0.6635105 0.7800500 0.7800500 0.8733540 0.8733540 0.9281385 0.9281385 1.1165649 1.1165649 1.1415347 1.1415347 1.2770356 1.2770356 1.3001326 1.3001326 1.5619951 1.5619951 1.5659379 1.5659379 1.7455679 1.7455679 1.8787290 1.8787290 1.9667621 1.9667621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38932 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249646 -5.7249646 -3.2483971 -3.2483971 -3.2393106 -3.2393106 -3.2138947 -3.2138947 -1.9853023 -1.9853023 -1.9848146 -1.9848146 -1.9824496 -1.9824496 -1.9802427 -1.9802427 -1.9789780 -1.9789780 -1.9785973 -1.9785973 -1.9770175 -1.9770175 -1.9756692 -1.9756692 -1.9745247 -1.9745247 -1.9730672 -1.9730672 -0.1855253 -0.1855253 -0.0599726 -0.0599726 0.2415814 0.2415814 0.2876369 0.2876369 0.4358388 0.4358388 0.4374981 0.4374981 0.5300398 0.5300398 0.5591238 0.5591238 0.6103965 0.6103965 0.6635470 0.6635470 0.7801831 0.7801831 0.8736760 0.8736760 0.9278104 0.9278104 1.1166340 1.1166340 1.1410844 1.1410844 1.2766137 1.2766137 1.2995338 1.2995338 1.5624177 1.5624177 1.5659855 1.5659855 1.7449113 1.7449113 1.8784281 1.8784281 1.9670535 1.9670535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.38987 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249642 -5.7249642 -3.2484018 -3.2484018 -3.2393101 -3.2393101 -3.2138943 -3.2138943 -1.9853003 -1.9853003 -1.9848153 -1.9848153 -1.9824508 -1.9824508 -1.9802388 -1.9802388 -1.9789793 -1.9789793 -1.9785984 -1.9785984 -1.9770172 -1.9770172 -1.9756676 -1.9756676 -1.9745246 -1.9745246 -1.9730669 -1.9730669 -0.1852552 -0.1852552 -0.0595985 -0.0595985 0.2411538 0.2411538 0.2871901 0.2871901 0.4359235 0.4359235 0.4373915 0.4373915 0.5300765 0.5300765 0.5591788 0.5591788 0.6104605 0.6104605 0.6635837 0.6635837 0.7803167 0.7803167 0.8739974 0.8739974 0.9274815 0.9274815 1.1167053 1.1167053 1.1406363 1.1406363 1.2761916 1.2761916 1.2989366 1.2989366 1.5628402 1.5628402 1.5660356 1.5660356 1.7442555 1.7442555 1.8781229 1.8781229 1.9673489 1.9673489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39042 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249639 -5.7249639 -3.2484065 -3.2484065 -3.2393096 -3.2393096 -3.2138939 -3.2138939 -1.9852984 -1.9852984 -1.9848161 -1.9848161 -1.9824520 -1.9824520 -1.9802349 -1.9802349 -1.9789805 -1.9789805 -1.9785994 -1.9785994 -1.9770170 -1.9770170 -1.9756661 -1.9756661 -1.9745245 -1.9745245 -1.9730666 -1.9730666 -0.1849856 -0.1849856 -0.0592248 -0.0592248 0.2407272 0.2407272 0.2867431 0.2867431 0.4360090 0.4360090 0.4372854 0.4372854 0.5301132 0.5301132 0.5592336 0.5592336 0.6105247 0.6105247 0.6636206 0.6636206 0.7804508 0.7804508 0.8743182 0.8743182 0.9271519 0.9271519 1.1167786 1.1167786 1.1401902 1.1401902 1.2757694 1.2757694 1.2983411 1.2983411 1.5632625 1.5632625 1.5660883 1.5660883 1.7436005 1.7436005 1.8778135 1.8778135 1.9676482 1.9676482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39097 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249635 -5.7249635 -3.2484111 -3.2484111 -3.2393091 -3.2393091 -3.2138934 -3.2138934 -1.9852965 -1.9852965 -1.9848167 -1.9848167 -1.9824532 -1.9824532 -1.9802310 -1.9802310 -1.9789818 -1.9789818 -1.9786005 -1.9786005 -1.9770167 -1.9770167 -1.9756646 -1.9756646 -1.9745244 -1.9745244 -1.9730663 -1.9730663 -0.1847167 -0.1847167 -0.0588515 -0.0588515 0.2403016 0.2403016 0.2862960 0.2862960 0.4360951 0.4360951 0.4371798 0.4371798 0.5301497 0.5301497 0.5592881 0.5592881 0.6105890 0.6105890 0.6636578 0.6636578 0.7805855 0.7805855 0.8746383 0.8746383 0.9268215 0.9268215 1.1168540 1.1168540 1.1397463 1.1397463 1.2753469 1.2753469 1.2977472 1.2977472 1.5636846 1.5636846 1.5661435 1.5661435 1.7429465 1.7429465 1.8774999 1.8774999 1.9679512 1.9679512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39152 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249631 -5.7249631 -3.2484157 -3.2484157 -3.2393086 -3.2393086 -3.2138930 -3.2138930 -1.9852946 -1.9852946 -1.9848174 -1.9848174 -1.9824544 -1.9824544 -1.9802272 -1.9802272 -1.9789830 -1.9789830 -1.9786016 -1.9786016 -1.9770164 -1.9770164 -1.9756631 -1.9756631 -1.9745243 -1.9745243 -1.9730660 -1.9730660 -0.1844484 -0.1844484 -0.0584788 -0.0584788 0.2398771 0.2398771 0.2858487 0.2858487 0.4361819 0.4361819 0.4370748 0.4370748 0.5301861 0.5301861 0.5593422 0.5593422 0.6106536 0.6106536 0.6636951 0.6636951 0.7807207 0.7807207 0.8749577 0.8749577 0.9264904 0.9264904 1.1169315 1.1169315 1.1393045 1.1393045 1.2749243 1.2749243 1.2971549 1.2971549 1.5641066 1.5641066 1.5662012 1.5662012 1.7422933 1.7422933 1.8771823 1.8771823 1.9682581 1.9682581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39207 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249628 -5.7249628 -3.2484203 -3.2484203 -3.2393081 -3.2393081 -3.2138926 -3.2138926 -1.9852927 -1.9852927 -1.9848181 -1.9848181 -1.9824555 -1.9824555 -1.9802234 -1.9802234 -1.9789843 -1.9789843 -1.9786026 -1.9786026 -1.9770162 -1.9770162 -1.9756615 -1.9756615 -1.9745241 -1.9745241 -1.9730657 -1.9730657 -0.1841806 -0.1841806 -0.0581065 -0.0581065 0.2394537 0.2394537 0.2854013 0.2854013 0.4362693 0.4362693 0.4369704 0.4369704 0.5302224 0.5302224 0.5593960 0.5593960 0.6107184 0.6107184 0.6637327 0.6637327 0.7808563 0.7808563 0.8752765 0.8752765 0.9261586 0.9261586 1.1170110 1.1170110 1.1388648 1.1388648 1.2745015 1.2745015 1.2965643 1.2965643 1.5645283 1.5645283 1.5662615 1.5662615 1.7416410 1.7416410 1.8768608 1.8768608 1.9685687 1.9685687 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39262 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249624 -5.7249624 -3.2484249 -3.2484249 -3.2393076 -3.2393076 -3.2138922 -3.2138922 -1.9852909 -1.9852909 -1.9848187 -1.9848187 -1.9824567 -1.9824567 -1.9802195 -1.9802195 -1.9789855 -1.9789855 -1.9786037 -1.9786037 -1.9770159 -1.9770159 -1.9756600 -1.9756600 -1.9745240 -1.9745240 -1.9730654 -1.9730654 -0.1839135 -0.1839135 -0.0577347 -0.0577347 0.2390314 0.2390314 0.2849539 0.2849539 0.4363573 0.4363573 0.4368665 0.4368665 0.5302586 0.5302586 0.5594495 0.5594495 0.6107833 0.6107833 0.6637705 0.6637705 0.7809926 0.7809926 0.8755945 0.8755945 0.9258262 0.9258262 1.1170926 1.1170926 1.1384273 1.1384273 1.2740785 1.2740785 1.2959753 1.2959753 1.5649499 1.5649499 1.5663242 1.5663242 1.7409895 1.7409895 1.8765354 1.8765354 1.9688829 1.9688829 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39317 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249621 -5.7249621 -3.2484294 -3.2484294 -3.2393071 -3.2393071 -3.2138918 -3.2138918 -1.9852890 -1.9852890 -1.9848194 -1.9848194 -1.9824578 -1.9824578 -1.9802157 -1.9802157 -1.9789867 -1.9789867 -1.9786047 -1.9786047 -1.9770156 -1.9770156 -1.9756585 -1.9756585 -1.9745239 -1.9745239 -1.9730651 -1.9730651 -0.1836471 -0.1836471 -0.0573634 -0.0573634 0.2386101 0.2386101 0.2845064 0.2845064 0.4364459 0.4364459 0.4367631 0.4367631 0.5302947 0.5302947 0.5595027 0.5595027 0.6108485 0.6108485 0.6638086 0.6638086 0.7811293 0.7811293 0.8759119 0.8759119 0.9254931 0.9254931 1.1171762 1.1171762 1.1379919 1.1379919 1.2736554 1.2736554 1.2953881 1.2953881 1.5653712 1.5653712 1.5663895 1.5663895 1.7403390 1.7403390 1.8762062 1.8762062 1.9692008 1.9692008 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39372 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249617 -5.7249617 -3.2484340 -3.2484340 -3.2393066 -3.2393066 -3.2138914 -3.2138914 -1.9852872 -1.9852872 -1.9848200 -1.9848200 -1.9824590 -1.9824590 -1.9802120 -1.9802120 -1.9789880 -1.9789880 -1.9786058 -1.9786058 -1.9770154 -1.9770154 -1.9756570 -1.9756570 -1.9745238 -1.9745238 -1.9730648 -1.9730648 -0.1833812 -0.1833812 -0.0569927 -0.0569927 0.2381900 0.2381900 0.2840588 0.2840588 0.4365350 0.4365350 0.4366604 0.4366604 0.5303306 0.5303306 0.5595556 0.5595556 0.6109138 0.6109138 0.6638468 0.6638468 0.7812665 0.7812665 0.8762286 0.8762286 0.9251593 0.9251593 1.1172618 1.1172618 1.1375586 1.1375586 1.2732321 1.2732321 1.2948025 1.2948025 1.5657923 1.5657923 1.5664572 1.5664572 1.7396894 1.7396894 1.8758734 1.8758734 1.9695221 1.9695221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39427 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249614 -5.7249614 -3.2484385 -3.2484385 -3.2393061 -3.2393061 -3.2138910 -3.2138910 -1.9852854 -1.9852854 -1.9848206 -1.9848206 -1.9824601 -1.9824601 -1.9802082 -1.9802082 -1.9789892 -1.9789892 -1.9786068 -1.9786068 -1.9770151 -1.9770151 -1.9756555 -1.9756555 -1.9745237 -1.9745237 -1.9730645 -1.9730645 -0.1831160 -0.1831160 -0.0566224 -0.0566224 0.2377710 0.2377710 0.2836113 0.2836113 0.4365581 0.4365581 0.4366248 0.4366248 0.5303665 0.5303665 0.5596081 0.5596081 0.6109792 0.6109792 0.6638852 0.6638852 0.7814043 0.7814043 0.8765446 0.8765446 0.9248249 0.9248249 1.1173494 1.1173494 1.1371275 1.1371275 1.2728087 1.2728087 1.2942186 1.2942186 1.5662131 1.5662131 1.5665273 1.5665273 1.7390406 1.7390406 1.8755371 1.8755371 1.9698470 1.9698470 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39482 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249610 -5.7249610 -3.2484430 -3.2484430 -3.2393056 -3.2393056 -3.2138906 -3.2138906 -1.9852836 -1.9852836 -1.9848212 -1.9848212 -1.9824613 -1.9824613 -1.9802044 -1.9802044 -1.9789904 -1.9789904 -1.9786079 -1.9786079 -1.9770148 -1.9770148 -1.9756541 -1.9756541 -1.9745236 -1.9745236 -1.9730642 -1.9730642 -0.1828515 -0.1828515 -0.0562527 -0.0562527 0.2373531 0.2373531 0.2831639 0.2831639 0.4364564 0.4364564 0.4367150 0.4367150 0.5304022 0.5304022 0.5596604 0.5596604 0.6110449 0.6110449 0.6639237 0.6639237 0.7815425 0.7815425 0.8768598 0.8768598 0.9244900 0.9244900 1.1174390 1.1174390 1.1366986 1.1366986 1.2723852 1.2723852 1.2936364 1.2936364 1.5666000 1.5666000 1.5666336 1.5666336 1.7383928 1.7383928 1.8751972 1.8751972 1.9701753 1.9701753 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39537 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249607 -5.7249607 -3.2484475 -3.2484475 -3.2393051 -3.2393051 -3.2138902 -3.2138902 -1.9852818 -1.9852818 -1.9848218 -1.9848218 -1.9824624 -1.9824624 -1.9802007 -1.9802007 -1.9789916 -1.9789916 -1.9786089 -1.9786089 -1.9770146 -1.9770146 -1.9756526 -1.9756526 -1.9745235 -1.9745235 -1.9730639 -1.9730639 -0.1825876 -0.1825876 -0.0558835 -0.0558835 0.2369364 0.2369364 0.2827165 0.2827165 0.4363553 0.4363553 0.4368058 0.4368058 0.5304378 0.5304378 0.5597123 0.5597123 0.6111107 0.6111107 0.6639625 0.6639625 0.7816813 0.7816813 0.8771743 0.8771743 0.9241544 0.9241544 1.1175306 1.1175306 1.1362718 1.1362718 1.2719615 1.2719615 1.2930560 1.2930560 1.5666751 1.5666751 1.5670539 1.5670539 1.7377459 1.7377459 1.8748540 1.8748540 1.9705069 1.9705069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39593 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249603 -5.7249603 -3.2484519 -3.2484519 -3.2393047 -3.2393047 -3.2138898 -3.2138898 -1.9852801 -1.9852801 -1.9848224 -1.9848224 -1.9824635 -1.9824635 -1.9801970 -1.9801970 -1.9789928 -1.9789928 -1.9786099 -1.9786099 -1.9770143 -1.9770143 -1.9756511 -1.9756511 -1.9745234 -1.9745234 -1.9730636 -1.9730636 -0.1823244 -0.1823244 -0.0555149 -0.0555149 0.2365209 0.2365209 0.2822692 0.2822692 0.4362548 0.4362548 0.4368971 0.4368971 0.5304733 0.5304733 0.5597639 0.5597639 0.6111767 0.6111767 0.6640014 0.6640014 0.7818205 0.7818205 0.8774880 0.8774880 0.9238183 0.9238183 1.1176241 1.1176241 1.1358472 1.1358472 1.2715378 1.2715378 1.2924772 1.2924772 1.5667526 1.5667526 1.5674739 1.5674739 1.7370999 1.7370999 1.8745074 1.8745074 1.9708418 1.9708418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39648 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249600 -5.7249600 -3.2484564 -3.2484564 -3.2393042 -3.2393042 -3.2138894 -3.2138894 -1.9852784 -1.9852784 -1.9848230 -1.9848230 -1.9824647 -1.9824647 -1.9801933 -1.9801933 -1.9789940 -1.9789940 -1.9786109 -1.9786109 -1.9770140 -1.9770140 -1.9756496 -1.9756496 -1.9745233 -1.9745233 -1.9730633 -1.9730633 -0.1820618 -0.1820618 -0.0551469 -0.0551469 0.2361065 0.2361065 0.2818220 0.2818220 0.4361547 0.4361547 0.4369888 0.4369888 0.5305087 0.5305087 0.5598152 0.5598152 0.6112428 0.6112428 0.6640405 0.6640405 0.7819603 0.7819603 0.8778010 0.8778010 0.9234816 0.9234816 1.1177196 1.1177196 1.1354247 1.1354247 1.2711139 1.2711139 1.2919003 1.2919003 1.5668326 1.5668326 1.5678936 1.5678936 1.7364548 1.7364548 1.8741577 1.8741577 1.9711800 1.9711800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39703 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249596 -5.7249596 -3.2484608 -3.2484608 -3.2393037 -3.2393037 -3.2138890 -3.2138890 -1.9852766 -1.9852766 -1.9848235 -1.9848235 -1.9824658 -1.9824658 -1.9801896 -1.9801896 -1.9789951 -1.9789951 -1.9786120 -1.9786120 -1.9770138 -1.9770138 -1.9756482 -1.9756482 -1.9745232 -1.9745232 -1.9730630 -1.9730630 -0.1818000 -0.1818000 -0.0547794 -0.0547794 0.2356933 0.2356933 0.2813750 0.2813750 0.4360553 0.4360553 0.4370811 0.4370811 0.5305439 0.5305439 0.5598662 0.5598662 0.6113091 0.6113091 0.6640798 0.6640798 0.7821006 0.7821006 0.8781132 0.8781132 0.9231444 0.9231444 1.1178170 1.1178170 1.1350045 1.1350045 1.2706900 1.2706900 1.2913251 1.2913251 1.5669149 1.5669149 1.5683130 1.5683130 1.7358107 1.7358107 1.8738049 1.8738049 1.9715214 1.9715214 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39758 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249593 -5.7249593 -3.2484652 -3.2484652 -3.2393032 -3.2393032 -3.2138886 -3.2138886 -1.9852750 -1.9852750 -1.9848241 -1.9848241 -1.9824669 -1.9824669 -1.9801860 -1.9801860 -1.9789963 -1.9789963 -1.9786130 -1.9786130 -1.9770135 -1.9770135 -1.9756467 -1.9756467 -1.9745231 -1.9745231 -1.9730627 -1.9730627 -0.1815388 -0.1815388 -0.0544125 -0.0544125 0.2352813 0.2352813 0.2809282 0.2809282 0.4359564 0.4359564 0.4371737 0.4371737 0.5305790 0.5305790 0.5599169 0.5599169 0.6113755 0.6113755 0.6641192 0.6641192 0.7822413 0.7822413 0.8784246 0.8784246 0.9228066 0.9228066 1.1179163 1.1179163 1.1345864 1.1345864 1.2702660 1.2702660 1.2907516 1.2907516 1.5669997 1.5669997 1.5687320 1.5687320 1.7351675 1.7351675 1.8734490 1.8734490 1.9718659 1.9718659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39813 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249589 -5.7249589 -3.2484696 -3.2484696 -3.2393027 -3.2393027 -3.2138882 -3.2138882 -1.9852733 -1.9852733 -1.9848246 -1.9848246 -1.9824680 -1.9824680 -1.9801823 -1.9801823 -1.9789975 -1.9789975 -1.9786140 -1.9786140 -1.9770132 -1.9770132 -1.9756453 -1.9756453 -1.9745229 -1.9745229 -1.9730624 -1.9730624 -0.1812783 -0.1812783 -0.0540462 -0.0540462 0.2348706 0.2348706 0.2804816 0.2804816 0.4358580 0.4358580 0.4372668 0.4372668 0.5306140 0.5306140 0.5599672 0.5599672 0.6114420 0.6114420 0.6641587 0.6641587 0.7823825 0.7823825 0.8787353 0.8787353 0.9224684 0.9224684 1.1180176 1.1180176 1.1341705 1.1341705 1.2698420 1.2698420 1.2901800 1.2901800 1.5670869 1.5670869 1.5691507 1.5691507 1.7345253 1.7345253 1.8730902 1.8730902 1.9722134 1.9722134 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39868 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249586 -5.7249586 -3.2484739 -3.2484739 -3.2393023 -3.2393023 -3.2138878 -3.2138878 -1.9852716 -1.9852716 -1.9848251 -1.9848251 -1.9824691 -1.9824691 -1.9801787 -1.9801787 -1.9789986 -1.9789986 -1.9786150 -1.9786150 -1.9770130 -1.9770130 -1.9756438 -1.9756438 -1.9745228 -1.9745228 -1.9730621 -1.9730621 -0.1810185 -0.1810185 -0.0536805 -0.0536805 0.2344610 0.2344610 0.2800352 0.2800352 0.4357602 0.4357602 0.4373603 0.4373603 0.5306488 0.5306488 0.5600173 0.5600173 0.6115087 0.6115087 0.6641984 0.6641984 0.7825243 0.7825243 0.8790451 0.8790451 0.9221297 0.9221297 1.1181207 1.1181207 1.1337568 1.1337568 1.2694179 1.2694179 1.2896102 1.2896102 1.5671765 1.5671765 1.5695690 1.5695690 1.7338840 1.7338840 1.8727285 1.8727285 1.9725640 1.9725640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39923 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249583 -5.7249583 -3.2484783 -3.2484783 -3.2393018 -3.2393018 -3.2138874 -3.2138874 -1.9852700 -1.9852700 -1.9848256 -1.9848256 -1.9824702 -1.9824702 -1.9801751 -1.9801751 -1.9789998 -1.9789998 -1.9786160 -1.9786160 -1.9770127 -1.9770127 -1.9756424 -1.9756424 -1.9745227 -1.9745227 -1.9730618 -1.9730618 -0.1807595 -0.1807595 -0.0533155 -0.0533155 0.2340527 0.2340527 0.2795891 0.2795891 0.4356630 0.4356630 0.4374542 0.4374542 0.5306835 0.5306835 0.5600670 0.5600670 0.6115755 0.6115755 0.6642383 0.6642383 0.7826665 0.7826665 0.8793541 0.8793541 0.9217906 0.9217906 1.1182257 1.1182257 1.1333452 1.1333452 1.2689938 1.2689938 1.2890421 1.2890421 1.5672685 1.5672685 1.5699870 1.5699870 1.7332437 1.7332437 1.8723641 1.8723641 1.9729175 1.9729175 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39978 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249579 -5.7249579 -3.2484826 -3.2484826 -3.2393013 -3.2393013 -3.2138870 -3.2138870 -1.9852684 -1.9852684 -1.9848261 -1.9848261 -1.9824713 -1.9824713 -1.9801715 -1.9801715 -1.9790009 -1.9790009 -1.9786170 -1.9786170 -1.9770125 -1.9770125 -1.9756410 -1.9756410 -1.9745226 -1.9745226 -1.9730615 -1.9730615 -0.1805011 -0.1805011 -0.0529510 -0.0529510 0.2336457 0.2336457 0.2791433 0.2791433 0.4355663 0.4355663 0.4375485 0.4375485 0.5307180 0.5307180 0.5601164 0.5601164 0.6116424 0.6116424 0.6642782 0.6642782 0.7828092 0.7828092 0.8796623 0.8796623 0.9214511 0.9214511 1.1183326 1.1183326 1.1329359 1.1329359 1.2685696 1.2685696 1.2884759 1.2884759 1.5673628 1.5673628 1.5704046 1.5704046 1.7326043 1.7326043 1.8719970 1.8719970 1.9732739 1.9732739 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40033 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249576 -5.7249576 -3.2484869 -3.2484869 -3.2393008 -3.2393008 -3.2138866 -3.2138866 -1.9852668 -1.9852668 -1.9848266 -1.9848266 -1.9824723 -1.9824723 -1.9801680 -1.9801680 -1.9790020 -1.9790020 -1.9786179 -1.9786179 -1.9770122 -1.9770122 -1.9756395 -1.9756395 -1.9745225 -1.9745225 -1.9730612 -1.9730612 -0.1802435 -0.1802435 -0.0525872 -0.0525872 0.2332399 0.2332399 0.2786978 0.2786978 0.4354702 0.4354702 0.4376432 0.4376432 0.5307524 0.5307524 0.5601655 0.5601655 0.6117094 0.6117094 0.6643183 0.6643183 0.7829523 0.7829523 0.8799696 0.8799696 0.9211111 0.9211111 1.1184413 1.1184413 1.1325288 1.1325288 1.2681454 1.2681454 1.2879115 1.2879115 1.5674595 1.5674595 1.5708218 1.5708218 1.7319659 1.7319659 1.8716273 1.8716273 1.9736331 1.9736331 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40088 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249572 -5.7249572 -3.2484911 -3.2484911 -3.2393004 -3.2393004 -3.2138862 -3.2138862 -1.9852652 -1.9852652 -1.9848270 -1.9848270 -1.9824734 -1.9824734 -1.9801644 -1.9801644 -1.9790032 -1.9790032 -1.9786189 -1.9786189 -1.9770120 -1.9770120 -1.9756381 -1.9756381 -1.9745224 -1.9745224 -1.9730609 -1.9730609 -0.1799867 -0.1799867 -0.0522241 -0.0522241 0.2328354 0.2328354 0.2782527 0.2782527 0.4353746 0.4353746 0.4377382 0.4377382 0.5307866 0.5307866 0.5602143 0.5602143 0.6117766 0.6117766 0.6643586 0.6643586 0.7830959 0.7830959 0.8802761 0.8802761 0.9207707 0.9207707 1.1185519 1.1185519 1.1321239 1.1321239 1.2677213 1.2677213 1.2873490 1.2873490 1.5675585 1.5675585 1.5712386 1.5712386 1.7313285 1.7313285 1.8712551 1.8712551 1.9739952 1.9739952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40143 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249569 -5.7249569 -3.2484954 -3.2484954 -3.2392999 -3.2392999 -3.2138858 -3.2138858 -1.9852636 -1.9852636 -1.9848275 -1.9848275 -1.9824745 -1.9824745 -1.9801609 -1.9801609 -1.9790043 -1.9790043 -1.9786199 -1.9786199 -1.9770117 -1.9770117 -1.9756367 -1.9756367 -1.9745223 -1.9745223 -1.9730606 -1.9730606 -0.1797305 -0.1797305 -0.0518616 -0.0518616 0.2324322 0.2324322 0.2778079 0.2778079 0.4352796 0.4352796 0.4378335 0.4378335 0.5308207 0.5308207 0.5602627 0.5602627 0.6118438 0.6118438 0.6643989 0.6643989 0.7832400 0.7832400 0.8805818 0.8805818 0.9204300 0.9204300 1.1186643 1.1186643 1.1317212 1.1317212 1.2672971 1.2672971 1.2867883 1.2867883 1.5676598 1.5676598 1.5716549 1.5716549 1.7306921 1.7306921 1.8708805 1.8708805 1.9743599 1.9743599 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40198 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249566 -5.7249566 -3.2484996 -3.2484996 -3.2392994 -3.2392994 -3.2138855 -3.2138855 -1.9852621 -1.9852621 -1.9848279 -1.9848279 -1.9824755 -1.9824755 -1.9801574 -1.9801574 -1.9790054 -1.9790054 -1.9786209 -1.9786209 -1.9770114 -1.9770114 -1.9756353 -1.9756353 -1.9745222 -1.9745222 -1.9730603 -1.9730603 -0.1794751 -0.1794751 -0.0514998 -0.0514998 0.2320303 0.2320303 0.2773636 0.2773636 0.4351851 0.4351851 0.4379291 0.4379291 0.5308547 0.5308547 0.5603109 0.5603109 0.6119111 0.6119111 0.6644393 0.6644393 0.7833846 0.7833846 0.8808866 0.8808866 0.9200889 0.9200889 1.1187785 1.1187785 1.1313208 1.1313208 1.2668730 1.2668730 1.2862295 1.2862295 1.5677635 1.5677635 1.5720709 1.5720709 1.7300566 1.7300566 1.8705035 1.8705035 1.9747273 1.9747273 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40253 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249562 -5.7249562 -3.2485038 -3.2485038 -3.2392990 -3.2392990 -3.2138851 -3.2138851 -1.9852605 -1.9852605 -1.9848284 -1.9848284 -1.9824766 -1.9824766 -1.9801539 -1.9801539 -1.9790065 -1.9790065 -1.9786218 -1.9786218 -1.9770112 -1.9770112 -1.9756339 -1.9756339 -1.9745221 -1.9745221 -1.9730600 -1.9730600 -0.1792205 -0.1792205 -0.0511387 -0.0511387 0.2316297 0.2316297 0.2769197 0.2769197 0.4350912 0.4350912 0.4380250 0.4380250 0.5308884 0.5308884 0.5603587 0.5603587 0.6119786 0.6119786 0.6644799 0.6644799 0.7835296 0.7835296 0.8811905 0.8811905 0.9197474 0.9197474 1.1188945 1.1188945 1.1309225 1.1309225 1.2664488 1.2664488 1.2856726 1.2856726 1.5678695 1.5678695 1.5724863 1.5724863 1.7294222 1.7294222 1.8701242 1.8701242 1.9750973 1.9750973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40308 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249559 -5.7249559 -3.2485080 -3.2485080 -3.2392985 -3.2392985 -3.2138847 -3.2138847 -1.9852590 -1.9852590 -1.9848288 -1.9848288 -1.9824776 -1.9824776 -1.9801504 -1.9801504 -1.9790076 -1.9790076 -1.9786228 -1.9786228 -1.9770109 -1.9770109 -1.9756325 -1.9756325 -1.9745219 -1.9745219 -1.9730597 -1.9730597 -0.1789666 -0.1789666 -0.0507783 -0.0507783 0.2312304 0.2312304 0.2764762 0.2764762 0.4349979 0.4349979 0.4381212 0.4381212 0.5309221 0.5309221 0.5604062 0.5604062 0.6120461 0.6120461 0.6645205 0.6645205 0.7836751 0.7836751 0.8814935 0.8814935 0.9194057 0.9194057 1.1190123 1.1190123 1.1305265 1.1305265 1.2660248 1.2660248 1.2851176 1.2851176 1.5679778 1.5679778 1.5729013 1.5729013 1.7287888 1.7287888 1.8697428 1.8697428 1.9754699 1.9754699 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40363 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249556 -5.7249556 -3.2485122 -3.2485122 -3.2392981 -3.2392981 -3.2138843 -3.2138843 -1.9852575 -1.9852575 -1.9848292 -1.9848292 -1.9824787 -1.9824787 -1.9801469 -1.9801469 -1.9790087 -1.9790087 -1.9786238 -1.9786238 -1.9770107 -1.9770107 -1.9756311 -1.9756311 -1.9745218 -1.9745218 -1.9730594 -1.9730594 -0.1787136 -0.1787136 -0.0504186 -0.0504186 0.2308325 0.2308325 0.2760333 0.2760333 0.4349051 0.4349051 0.4382177 0.4382177 0.5309555 0.5309555 0.5604535 0.5604535 0.6121137 0.6121137 0.6645612 0.6645612 0.7838211 0.7838211 0.8817956 0.8817956 0.9190637 0.9190637 1.1191318 1.1191318 1.1301328 1.1301328 1.2656008 1.2656008 1.2845645 1.2845645 1.5680884 1.5680884 1.5733158 1.5733158 1.7281563 1.7281563 1.8693592 1.8693592 1.9758450 1.9758450 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40419 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249553 -5.7249553 -3.2485164 -3.2485164 -3.2392976 -3.2392976 -3.2138840 -3.2138840 -1.9852560 -1.9852560 -1.9848295 -1.9848295 -1.9824797 -1.9824797 -1.9801435 -1.9801435 -1.9790098 -1.9790098 -1.9786247 -1.9786247 -1.9770104 -1.9770104 -1.9756297 -1.9756297 -1.9745217 -1.9745217 -1.9730591 -1.9730591 -0.1784613 -0.1784613 -0.0500596 -0.0500596 0.2304359 0.2304359 0.2755908 0.2755908 0.4348128 0.4348128 0.4383144 0.4383144 0.5309889 0.5309889 0.5605004 0.5605004 0.6121813 0.6121813 0.6646020 0.6646020 0.7839675 0.7839675 0.8820968 0.8820968 0.9187213 0.9187213 1.1192531 1.1192531 1.1297412 1.1297412 1.2651768 1.2651768 1.2840134 1.2840134 1.5682013 1.5682013 1.5737299 1.5737299 1.7275249 1.7275249 1.8689737 1.8689737 1.9762226 1.9762226 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40474 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249549 -5.7249549 -3.2485205 -3.2485205 -3.2392972 -3.2392972 -3.2138836 -3.2138836 -1.9852546 -1.9852546 -1.9848299 -1.9848299 -1.9824808 -1.9824808 -1.9801401 -1.9801401 -1.9790108 -1.9790108 -1.9786257 -1.9786257 -1.9770102 -1.9770102 -1.9756283 -1.9756283 -1.9745216 -1.9745216 -1.9730588 -1.9730588 -0.1782097 -0.1782097 -0.0497014 -0.0497014 0.2300407 0.2300407 0.2751489 0.2751489 0.4347211 0.4347211 0.4384114 0.4384114 0.5310220 0.5310220 0.5605469 0.5605469 0.6122490 0.6122490 0.6646429 0.6646429 0.7841143 0.7841143 0.8823970 0.8823970 0.9183788 0.9183788 1.1193762 1.1193762 1.1293519 1.1293519 1.2647530 1.2647530 1.2834641 1.2834641 1.5683164 1.5683164 1.5741434 1.5741434 1.7268946 1.7268946 1.8685861 1.8685861 1.9766025 1.9766025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40529 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249546 -5.7249546 -3.2485246 -3.2485246 -3.2392967 -3.2392967 -3.2138832 -3.2138832 -1.9852531 -1.9852531 -1.9848303 -1.9848303 -1.9824818 -1.9824818 -1.9801367 -1.9801367 -1.9790119 -1.9790119 -1.9786266 -1.9786266 -1.9770099 -1.9770099 -1.9756270 -1.9756270 -1.9745215 -1.9745215 -1.9730585 -1.9730585 -0.1779590 -0.1779590 -0.0493439 -0.0493439 0.2296469 0.2296469 0.2747076 0.2747076 0.4346300 0.4346300 0.4385085 0.4385085 0.5310550 0.5310550 0.5605932 0.5605932 0.6123168 0.6123168 0.6646839 0.6646839 0.7842616 0.7842616 0.8826964 0.8826964 0.9180360 0.9180360 1.1195009 1.1195009 1.1289649 1.1289649 1.2643292 1.2643292 1.2829168 1.2829168 1.5684338 1.5684338 1.5745563 1.5745563 1.7262652 1.7262652 1.8681967 1.8681967 1.9769848 1.9769848 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40584 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249543 -5.7249543 -3.2485287 -3.2485287 -3.2392963 -3.2392963 -3.2138828 -3.2138828 -1.9852517 -1.9852517 -1.9848306 -1.9848306 -1.9824828 -1.9824828 -1.9801333 -1.9801333 -1.9790130 -1.9790130 -1.9786275 -1.9786275 -1.9770097 -1.9770097 -1.9756256 -1.9756256 -1.9745214 -1.9745214 -1.9730582 -1.9730582 -0.1777091 -0.1777091 -0.0489872 -0.0489872 0.2292545 0.2292545 0.2742668 0.2742668 0.4345394 0.4345394 0.4386059 0.4386059 0.5310878 0.5310878 0.5606392 0.5606392 0.6123847 0.6123847 0.6647249 0.6647249 0.7844093 0.7844093 0.8829948 0.8829948 0.9176929 0.9176929 1.1196274 1.1196274 1.1285801 1.1285801 1.2639055 1.2639055 1.2823715 1.2823715 1.5685534 1.5685534 1.5749688 1.5749688 1.7256369 1.7256369 1.8678055 1.8678055 1.9773693 1.9773693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40639 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249540 -5.7249540 -3.2485328 -3.2485328 -3.2392958 -3.2392958 -3.2138825 -3.2138825 -1.9852503 -1.9852503 -1.9848310 -1.9848310 -1.9824838 -1.9824838 -1.9801299 -1.9801299 -1.9790140 -1.9790140 -1.9786285 -1.9786285 -1.9770094 -1.9770094 -1.9756242 -1.9756242 -1.9745213 -1.9745213 -1.9730580 -1.9730580 -0.1774600 -0.1774600 -0.0486312 -0.0486312 0.2288634 0.2288634 0.2738267 0.2738267 0.4344493 0.4344493 0.4387035 0.4387035 0.5311204 0.5311204 0.5606848 0.5606848 0.6124526 0.6124526 0.6647660 0.6647660 0.7845574 0.7845574 0.8832922 0.8832922 0.9173497 0.9173497 1.1197555 1.1197555 1.1281975 1.1281975 1.2634820 1.2634820 1.2818282 1.2818282 1.5686753 1.5686753 1.5753807 1.5753807 1.7250096 1.7250096 1.8674126 1.8674126 1.9777562 1.9777562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40694 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249537 -5.7249537 -3.2485368 -3.2485368 -3.2392954 -3.2392954 -3.2138821 -3.2138821 -1.9852489 -1.9852489 -1.9848313 -1.9848313 -1.9824848 -1.9824848 -1.9801266 -1.9801266 -1.9790150 -1.9790150 -1.9786294 -1.9786294 -1.9770092 -1.9770092 -1.9756229 -1.9756229 -1.9745212 -1.9745212 -1.9730577 -1.9730577 -0.1772117 -0.1772117 -0.0482760 -0.0482760 0.2284738 0.2284738 0.2733872 0.2733872 0.4343599 0.4343599 0.4388012 0.4388012 0.5311529 0.5311529 0.5607302 0.5607302 0.6125205 0.6125205 0.6648072 0.6648072 0.7847060 0.7847060 0.8835887 0.8835887 0.9170063 0.9170063 1.1198854 1.1198854 1.1278172 1.1278172 1.2630586 1.2630586 1.2812868 1.2812868 1.5687994 1.5687994 1.5757920 1.5757920 1.7243834 1.7243834 1.8670180 1.8670180 1.9781452 1.9781452 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40749 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249534 -5.7249534 -3.2485408 -3.2485408 -3.2392950 -3.2392950 -3.2138817 -3.2138817 -1.9852476 -1.9852476 -1.9848316 -1.9848316 -1.9824858 -1.9824858 -1.9801232 -1.9801232 -1.9790161 -1.9790161 -1.9786303 -1.9786303 -1.9770089 -1.9770089 -1.9756215 -1.9756215 -1.9745210 -1.9745210 -1.9730574 -1.9730574 -0.1769643 -0.1769643 -0.0479217 -0.0479217 0.2280857 0.2280857 0.2729484 0.2729484 0.4342709 0.4342709 0.4388991 0.4388991 0.5311852 0.5311852 0.5607752 0.5607752 0.6125885 0.6125885 0.6648484 0.6648484 0.7848550 0.7848550 0.8838841 0.8838841 0.9166628 0.9166628 1.1200168 1.1200168 1.1274392 1.1274392 1.2626353 1.2626353 1.2807475 1.2807475 1.5689257 1.5689257 1.5762027 1.5762027 1.7237582 1.7237582 1.8666219 1.8666219 1.9785363 1.9785363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40804 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249530 -5.7249530 -3.2485448 -3.2485448 -3.2392945 -3.2392945 -3.2138814 -3.2138814 -1.9852462 -1.9852462 -1.9848319 -1.9848319 -1.9824868 -1.9824868 -1.9801199 -1.9801199 -1.9790171 -1.9790171 -1.9786312 -1.9786312 -1.9770087 -1.9770087 -1.9756202 -1.9756202 -1.9745209 -1.9745209 -1.9730571 -1.9730571 -0.1767177 -0.1767177 -0.0475681 -0.0475681 0.2276989 0.2276989 0.2725103 0.2725103 0.4341826 0.4341826 0.4389971 0.4389971 0.5312174 0.5312174 0.5608199 0.5608199 0.6126565 0.6126565 0.6648897 0.6648897 0.7850044 0.7850044 0.8841786 0.8841786 0.9163191 0.9163191 1.1201500 1.1201500 1.1270635 1.1270635 1.2622122 1.2622122 1.2802101 1.2802101 1.5690542 1.5690542 1.5766128 1.5766128 1.7231341 1.7231341 1.8662242 1.8662242 1.9789296 1.9789296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40859 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249527 -5.7249527 -3.2485488 -3.2485488 -3.2392941 -3.2392941 -3.2138810 -3.2138810 -1.9852449 -1.9852449 -1.9848322 -1.9848322 -1.9824878 -1.9824878 -1.9801166 -1.9801166 -1.9790181 -1.9790181 -1.9786321 -1.9786321 -1.9770084 -1.9770084 -1.9756188 -1.9756188 -1.9745208 -1.9745208 -1.9730568 -1.9730568 -0.1764719 -0.1764719 -0.0472154 -0.0472154 0.2273137 0.2273137 0.2720729 0.2720729 0.4340947 0.4340947 0.4390953 0.4390953 0.5312493 0.5312493 0.5608643 0.5608643 0.6127245 0.6127245 0.6649310 0.6649310 0.7851542 0.7851542 0.8844721 0.8844721 0.9159753 0.9159753 1.1202848 1.1202848 1.1266900 1.1266900 1.2617893 1.2617893 1.2796748 1.2796748 1.5691850 1.5691850 1.5770223 1.5770223 1.7225111 1.7225111 1.8658251 1.8658251 1.9793248 1.9793248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40914 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249524 -5.7249524 -3.2485528 -3.2485528 -3.2392936 -3.2392936 -3.2138807 -3.2138807 -1.9852436 -1.9852436 -1.9848325 -1.9848325 -1.9824888 -1.9824888 -1.9801134 -1.9801134 -1.9790191 -1.9790191 -1.9786330 -1.9786330 -1.9770082 -1.9770082 -1.9756175 -1.9756175 -1.9745207 -1.9745207 -1.9730565 -1.9730565 -0.1762270 -0.1762270 -0.0468634 -0.0468634 0.2269299 0.2269299 0.2716363 0.2716363 0.4340075 0.4340075 0.4391936 0.4391936 0.5312811 0.5312811 0.5609084 0.5609084 0.6127926 0.6127926 0.6649723 0.6649723 0.7853045 0.7853045 0.8847646 0.8847646 0.9156314 0.9156314 1.1204211 1.1204211 1.1263188 1.1263188 1.2613665 1.2613665 1.2791416 1.2791416 1.5693178 1.5693178 1.5774312 1.5774312 1.7218891 1.7218891 1.8654247 1.8654247 1.9797221 1.9797221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40969 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249521 -5.7249521 -3.2485567 -3.2485567 -3.2392932 -3.2392932 -3.2138803 -3.2138803 -1.9852423 -1.9852423 -1.9848327 -1.9848327 -1.9824898 -1.9824898 -1.9801101 -1.9801101 -1.9790201 -1.9790201 -1.9786339 -1.9786339 -1.9770080 -1.9770080 -1.9756162 -1.9756162 -1.9745206 -1.9745206 -1.9730562 -1.9730562 -0.1759830 -0.1759830 -0.0465124 -0.0465124 0.2265475 0.2265475 0.2712005 0.2712005 0.4339207 0.4339207 0.4392920 0.4392920 0.5313127 0.5313127 0.5609522 0.5609522 0.6128607 0.6128607 0.6650137 0.6650137 0.7854551 0.7854551 0.8850561 0.8850561 0.9152874 0.9152874 1.1205591 1.1205591 1.1259498 1.1259498 1.2609440 1.2609440 1.2786104 1.2786104 1.5694529 1.5694529 1.5778394 1.5778394 1.7212683 1.7212683 1.8650229 1.8650229 1.9801213 1.9801213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41024 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249518 -5.7249518 -3.2485606 -3.2485606 -3.2392928 -3.2392928 -3.2138800 -3.2138800 -1.9852410 -1.9852410 -1.9848330 -1.9848330 -1.9824908 -1.9824908 -1.9801069 -1.9801069 -1.9790211 -1.9790211 -1.9786348 -1.9786348 -1.9770077 -1.9770077 -1.9756149 -1.9756149 -1.9745205 -1.9745205 -1.9730559 -1.9730559 -0.1757398 -0.1757398 -0.0461622 -0.0461622 0.2261667 0.2261667 0.2707654 0.2707654 0.4338346 0.4338346 0.4393904 0.4393904 0.5313442 0.5313442 0.5609956 0.5609956 0.6129288 0.6129288 0.6650551 0.6650551 0.7856061 0.7856061 0.8853465 0.8853465 0.9149434 0.9149434 1.1206987 1.1206987 1.1255832 1.1255832 1.2605216 1.2605216 1.2780812 1.2780812 1.5695901 1.5695901 1.5782470 1.5782470 1.7206485 1.7206485 1.8646199 1.8646199 1.9805224 1.9805224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41079 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249515 -5.7249515 -3.2485645 -3.2485645 -3.2392924 -3.2392924 -3.2138796 -3.2138796 -1.9852398 -1.9852398 -1.9848332 -1.9848332 -1.9824917 -1.9824917 -1.9801036 -1.9801036 -1.9790221 -1.9790221 -1.9786357 -1.9786357 -1.9770075 -1.9770075 -1.9756136 -1.9756136 -1.9745204 -1.9745204 -1.9730556 -1.9730556 -0.1754975 -0.1754975 -0.0458128 -0.0458128 0.2257874 0.2257874 0.2703312 0.2703312 0.4337490 0.4337490 0.4394890 0.4394890 0.5313754 0.5313754 0.5610388 0.5610388 0.6129968 0.6129968 0.6650965 0.6650965 0.7857576 0.7857576 0.8856359 0.8856359 0.9145993 0.9145993 1.1208398 1.1208398 1.1252188 1.1252188 1.2600995 1.2600995 1.2775542 1.2775542 1.5697294 1.5697294 1.5786539 1.5786539 1.7200298 1.7200298 1.8642158 1.8642158 1.9809253 1.9809253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41134 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249512 -5.7249512 -3.2485684 -3.2485684 -3.2392919 -3.2392919 -3.2138793 -3.2138793 -1.9852385 -1.9852385 -1.9848334 -1.9848334 -1.9824927 -1.9824927 -1.9801004 -1.9801004 -1.9790231 -1.9790231 -1.9786366 -1.9786366 -1.9770072 -1.9770072 -1.9756123 -1.9756123 -1.9745202 -1.9745202 -1.9730553 -1.9730553 -0.1752561 -0.1752561 -0.0454644 -0.0454644 0.2254096 0.2254096 0.2698979 0.2698979 0.4336639 0.4336639 0.4395876 0.4395876 0.5314065 0.5314065 0.5610816 0.5610816 0.6130649 0.6130649 0.6651379 0.6651379 0.7859094 0.7859094 0.8859242 0.8859242 0.9142552 0.9142552 1.1209825 1.1209825 1.1248568 1.1248568 1.2596776 1.2596776 1.2770292 1.2770292 1.5698709 1.5698709 1.5790601 1.5790601 1.7194123 1.7194123 1.8638106 1.8638106 1.9813301 1.9813301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41189 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249509 -5.7249509 -3.2485722 -3.2485722 -3.2392915 -3.2392915 -3.2138789 -3.2138789 -1.9852373 -1.9852373 -1.9848336 -1.9848336 -1.9824937 -1.9824937 -1.9800973 -1.9800973 -1.9790241 -1.9790241 -1.9786375 -1.9786375 -1.9770070 -1.9770070 -1.9756110 -1.9756110 -1.9745201 -1.9745201 -1.9730550 -1.9730550 -0.1750156 -0.1750156 -0.0451169 -0.0451169 0.2250333 0.2250333 0.2694654 0.2694654 0.4335794 0.4335794 0.4396862 0.4396862 0.5314374 0.5314374 0.5611242 0.5611242 0.6131330 0.6131330 0.6651794 0.6651794 0.7860616 0.7860616 0.8862115 0.8862115 0.9139111 0.9139111 1.1211268 1.1211268 1.1244970 1.1244970 1.2592560 1.2592560 1.2765064 1.2765064 1.5700145 1.5700145 1.5794655 1.5794655 1.7187959 1.7187959 1.8634043 1.8634043 1.9817366 1.9817366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41244 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249506 -5.7249506 -3.2485761 -3.2485761 -3.2392911 -3.2392911 -3.2138786 -3.2138786 -1.9852361 -1.9852361 -1.9848338 -1.9848338 -1.9824946 -1.9824946 -1.9800941 -1.9800941 -1.9790250 -1.9790250 -1.9786384 -1.9786384 -1.9770067 -1.9770067 -1.9756097 -1.9756097 -1.9745200 -1.9745200 -1.9730547 -1.9730547 -0.1747760 -0.1747760 -0.0447702 -0.0447702 0.2246585 0.2246585 0.2690338 0.2690338 0.4334954 0.4334954 0.4397849 0.4397849 0.5314681 0.5314681 0.5611664 0.5611664 0.6132011 0.6132011 0.6652208 0.6652208 0.7862141 0.7862141 0.8864977 0.8864977 0.9135671 0.9135671 1.1212725 1.1212725 1.1241395 1.1241395 1.2588346 1.2588346 1.2759857 1.2759857 1.5701601 1.5701601 1.5798703 1.5798703 1.7181805 1.7181805 1.8629971 1.8629971 1.9821448 1.9821448 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41300 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249503 -5.7249503 -3.2485799 -3.2485799 -3.2392907 -3.2392907 -3.2138782 -3.2138782 -1.9852349 -1.9852349 -1.9848340 -1.9848340 -1.9824955 -1.9824955 -1.9800910 -1.9800910 -1.9790260 -1.9790260 -1.9786392 -1.9786392 -1.9770065 -1.9770065 -1.9756084 -1.9756084 -1.9745199 -1.9745199 -1.9730545 -1.9730545 -0.1745373 -0.1745373 -0.0444245 -0.0444245 0.2242853 0.2242853 0.2686032 0.2686032 0.4334120 0.4334120 0.4398836 0.4398836 0.5314986 0.5314986 0.5612083 0.5612083 0.6132691 0.6132691 0.6652623 0.6652623 0.7863671 0.7863671 0.8867828 0.8867828 0.9132231 0.9132231 1.1214198 1.1214198 1.1237843 1.1237843 1.2584136 1.2584136 1.2754671 1.2754671 1.5703079 1.5703079 1.5802743 1.5802743 1.7175664 1.7175664 1.8625890 1.8625890 1.9825546 1.9825546 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41355 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249500 -5.7249500 -3.2485837 -3.2485837 -3.2392903 -3.2392903 -3.2138779 -3.2138779 -1.9852337 -1.9852337 -1.9848342 -1.9848342 -1.9824965 -1.9824965 -1.9800878 -1.9800878 -1.9790270 -1.9790270 -1.9786401 -1.9786401 -1.9770063 -1.9770063 -1.9756071 -1.9756071 -1.9745198 -1.9745198 -1.9730542 -1.9730542 -0.1742995 -0.1742995 -0.0440798 -0.0440798 0.2239137 0.2239137 0.2681735 0.2681735 0.4333292 0.4333292 0.4399823 0.4399823 0.5315290 0.5315290 0.5612499 0.5612499 0.6133371 0.6133371 0.6653038 0.6653038 0.7865204 0.7865204 0.8870668 0.8870668 0.9128791 0.9128791 1.1215685 1.1215685 1.1234314 1.1234314 1.2579928 1.2579928 1.2749506 1.2749506 1.5704578 1.5704578 1.5806775 1.5806775 1.7169533 1.7169533 1.8621800 1.8621800 1.9829661 1.9829661 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41410 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249497 -5.7249497 -3.2485874 -3.2485874 -3.2392899 -3.2392899 -3.2138775 -3.2138775 -1.9852326 -1.9852326 -1.9848344 -1.9848344 -1.9824974 -1.9824974 -1.9800847 -1.9800847 -1.9790279 -1.9790279 -1.9786410 -1.9786410 -1.9770060 -1.9770060 -1.9756058 -1.9756058 -1.9745197 -1.9745197 -1.9730539 -1.9730539 -0.1740627 -0.1740627 -0.0437360 -0.0437360 0.2235437 0.2235437 0.2677449 0.2677449 0.4332468 0.4332468 0.4400810 0.4400810 0.5315591 0.5315591 0.5612912 0.5612912 0.6134051 0.6134051 0.6653452 0.6653452 0.7866740 0.7866740 0.8873496 0.8873496 0.9125353 0.9125353 1.1217187 1.1217187 1.1230808 1.1230808 1.2575723 1.2575723 1.2744364 1.2744364 1.5706097 1.5706097 1.5810800 1.5810800 1.7163414 1.7163414 1.8617703 1.8617703 1.9833791 1.9833791 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41465 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249494 -5.7249494 -3.2485912 -3.2485912 -3.2392894 -3.2392894 -3.2138772 -3.2138772 -1.9852315 -1.9852315 -1.9848345 -1.9848345 -1.9824983 -1.9824983 -1.9800816 -1.9800816 -1.9790288 -1.9790288 -1.9786418 -1.9786418 -1.9770058 -1.9770058 -1.9756046 -1.9756046 -1.9745195 -1.9745195 -1.9730536 -1.9730536 -0.1738267 -0.1738267 -0.0433931 -0.0433931 0.2231753 0.2231753 0.2673172 0.2673172 0.4331651 0.4331651 0.4401797 0.4401797 0.5315891 0.5315891 0.5613322 0.5613322 0.6134731 0.6134731 0.6653866 0.6653866 0.7868281 0.7868281 0.8876314 0.8876314 0.9121916 0.9121916 1.1218704 1.1218704 1.1227326 1.1227326 1.2571522 1.2571522 1.2739243 1.2739243 1.5707637 1.5707637 1.5814816 1.5814816 1.7157307 1.7157307 1.8613599 1.8613599 1.9837937 1.9837937 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41520 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249491 -5.7249491 -3.2485949 -3.2485949 -3.2392890 -3.2392890 -3.2138769 -3.2138769 -1.9852303 -1.9852303 -1.9848347 -1.9848347 -1.9824993 -1.9824993 -1.9800786 -1.9800786 -1.9790298 -1.9790298 -1.9786427 -1.9786427 -1.9770056 -1.9770056 -1.9756033 -1.9756033 -1.9745194 -1.9745194 -1.9730533 -1.9730533 -0.1735918 -0.1735918 -0.0430513 -0.0430513 0.2228084 0.2228084 0.2668906 0.2668906 0.4330839 0.4330839 0.4402783 0.4402783 0.5316189 0.5316189 0.5613729 0.5613729 0.6135409 0.6135409 0.6654281 0.6654281 0.7869824 0.7869824 0.8879120 0.8879120 0.9118479 0.9118479 1.1220235 1.1220235 1.1223866 1.1223866 1.2567323 1.2567323 1.2734144 1.2734144 1.5709197 1.5709197 1.5818825 1.5818825 1.7151211 1.7151211 1.8609488 1.8609488 1.9842097 1.9842097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41575 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249488 -5.7249488 -3.2485986 -3.2485986 -3.2392886 -3.2392886 -3.2138765 -3.2138765 -1.9852292 -1.9852292 -1.9848348 -1.9848348 -1.9825002 -1.9825002 -1.9800755 -1.9800755 -1.9790307 -1.9790307 -1.9786435 -1.9786435 -1.9770053 -1.9770053 -1.9756020 -1.9756020 -1.9745193 -1.9745193 -1.9730530 -1.9730530 -0.1733578 -0.1733578 -0.0427104 -0.0427104 0.2224432 0.2224432 0.2664650 0.2664650 0.4330032 0.4330032 0.4403769 0.4403769 0.5316485 0.5316485 0.5614133 0.5614133 0.6136088 0.6136088 0.6654695 0.6654695 0.7871371 0.7871371 0.8881915 0.8881915 0.9115045 0.9115045 1.1220430 1.1220430 1.1221780 1.1221780 1.2563129 1.2563129 1.2729067 1.2729067 1.5710777 1.5710777 1.5822825 1.5822825 1.7145127 1.7145127 1.8605371 1.8605371 1.9846272 1.9846272 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41630 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249485 -5.7249485 -3.2486023 -3.2486023 -3.2392882 -3.2392882 -3.2138762 -3.2138762 -1.9852282 -1.9852282 -1.9848349 -1.9848349 -1.9825011 -1.9825011 -1.9800725 -1.9800725 -1.9790316 -1.9790316 -1.9786443 -1.9786443 -1.9770051 -1.9770051 -1.9756008 -1.9756008 -1.9745192 -1.9745192 -1.9730527 -1.9730527 -0.1731247 -0.1731247 -0.0423705 -0.0423705 0.2220796 0.2220796 0.2660405 0.2660405 0.4329231 0.4329231 0.4404755 0.4404755 0.5316779 0.5316779 0.5614534 0.5614534 0.6136766 0.6136766 0.6655108 0.6655108 0.7872921 0.7872921 0.8884699 0.8884699 0.9111612 0.9111612 1.1217017 1.1217017 1.1223340 1.1223340 1.2558938 1.2558938 1.2724012 1.2724012 1.5712378 1.5712378 1.5826816 1.5826816 1.7139055 1.7139055 1.8601249 1.8601249 1.9850460 1.9850460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41685 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249483 -5.7249483 -3.2486060 -3.2486060 -3.2392878 -3.2392878 -3.2138759 -3.2138759 -1.9852271 -1.9852271 -1.9848350 -1.9848350 -1.9825020 -1.9825020 -1.9800695 -1.9800695 -1.9790325 -1.9790325 -1.9786452 -1.9786452 -1.9770049 -1.9770049 -1.9755996 -1.9755996 -1.9745191 -1.9745191 -1.9730524 -1.9730524 -0.1728926 -0.1728926 -0.0420317 -0.0420317 0.2217176 0.2217176 0.2656172 0.2656172 0.4328435 0.4328435 0.4405740 0.4405740 0.5317071 0.5317071 0.5614932 0.5614932 0.6137443 0.6137443 0.6655522 0.6655522 0.7874475 0.7874475 0.8887470 0.8887470 0.9108181 0.9108181 1.1213627 1.1213627 1.1224913 1.1224913 1.2554751 1.2554751 1.2718980 1.2718980 1.5713999 1.5713999 1.5830799 1.5830799 1.7132994 1.7132994 1.8597123 1.8597123 1.9854662 1.9854662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41740 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249480 -5.7249480 -3.2486096 -3.2486096 -3.2392874 -3.2392874 -3.2138755 -3.2138755 -1.9852260 -1.9852260 -1.9848351 -1.9848351 -1.9825029 -1.9825029 -1.9800665 -1.9800665 -1.9790334 -1.9790334 -1.9786460 -1.9786460 -1.9770046 -1.9770046 -1.9755983 -1.9755983 -1.9745190 -1.9745190 -1.9730522 -1.9730522 -0.1726615 -0.1726615 -0.0416939 -0.0416939 0.2213573 0.2213573 0.2651949 0.2651949 0.4327645 0.4327645 0.4406724 0.4406724 0.5317361 0.5317361 0.5615327 0.5615327 0.6138120 0.6138120 0.6655934 0.6655934 0.7876032 0.7876032 0.8890230 0.8890230 0.9104752 0.9104752 1.1210260 1.1210260 1.1226500 1.1226500 1.2550568 1.2550568 1.2713970 1.2713970 1.5715639 1.5715639 1.5834773 1.5834773 1.7126946 1.7126946 1.8592992 1.8592992 1.9858877 1.9858877 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41795 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249476 -5.7249476 -3.2486130 -3.2486130 -3.2392865 -3.2392865 -3.2138751 -3.2138751 -1.9852248 -1.9852248 -1.9848246 -1.9848246 -1.9824858 -1.9824858 -1.9800612 -1.9800612 -1.9790231 -1.9790231 -1.9786450 -1.9786450 -1.9769909 -1.9769909 -1.9755943 -1.9755943 -1.9744891 -1.9744891 -1.9730516 -1.9730516 -0.1724313 -0.1724313 -0.0413572 -0.0413572 0.2209987 0.2209987 0.2647739 0.2647739 0.4326886 0.4326886 0.4407724 0.4407724 0.5317654 0.5317654 0.5615737 0.5615737 0.6138797 0.6138797 0.6656351 0.6656351 0.7877602 0.7877602 0.8893000 0.8893000 0.9101338 0.9101338 1.1206917 1.1206917 1.1228104 1.1228104 1.2546390 1.2546390 1.2708984 1.2708984 1.5717307 1.5717307 1.5838755 1.5838755 1.7120912 1.7120912 1.8588859 1.8588859 1.9863115 1.9863115 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41850 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249474 -5.7249474 -3.2486166 -3.2486166 -3.2392861 -3.2392861 -3.2138748 -3.2138748 -1.9852238 -1.9852238 -1.9848247 -1.9848247 -1.9824867 -1.9824867 -1.9800582 -1.9800582 -1.9790240 -1.9790240 -1.9786458 -1.9786458 -1.9769907 -1.9769907 -1.9755931 -1.9755931 -1.9744891 -1.9744891 -1.9730513 -1.9730513 -0.1722022 -0.1722022 -0.0410215 -0.0410215 0.2206418 0.2206418 0.2643540 0.2643540 0.4326107 0.4326107 0.4408706 0.4408706 0.5317940 0.5317940 0.5616126 0.5616126 0.6139472 0.6139472 0.6656763 0.6656763 0.7879165 0.7879165 0.8895736 0.8895736 0.9097914 0.9097914 1.1203597 1.1203597 1.1229718 1.1229718 1.2542216 1.2542216 1.2704019 1.2704019 1.5718987 1.5718987 1.5842711 1.5842711 1.7114888 1.7114888 1.8584722 1.8584722 1.9867355 1.9867355 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41905 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249471 -5.7249471 -3.2486202 -3.2486202 -3.2392857 -3.2392857 -3.2138745 -3.2138745 -1.9852228 -1.9852228 -1.9848248 -1.9848248 -1.9824875 -1.9824875 -1.9800553 -1.9800553 -1.9790248 -1.9790248 -1.9786466 -1.9786466 -1.9769905 -1.9769905 -1.9755919 -1.9755919 -1.9744890 -1.9744890 -1.9730510 -1.9730510 -0.1719741 -0.1719741 -0.0406869 -0.0406869 0.2202865 0.2202865 0.2639354 0.2639354 0.4325333 0.4325333 0.4409686 0.4409686 0.5318225 0.5318225 0.5616511 0.5616511 0.6140146 0.6140146 0.6657174 0.6657174 0.7880731 0.7880731 0.8898460 0.8898460 0.9094493 0.9094493 1.1200300 1.1200300 1.1231345 1.1231345 1.2538045 1.2538045 1.2699078 1.2699078 1.5720686 1.5720686 1.5846658 1.5846658 1.7108876 1.7108876 1.8580583 1.8580583 1.9871607 1.9871607 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41960 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249468 -5.7249468 -3.2486238 -3.2486238 -3.2392853 -3.2392853 -3.2138741 -3.2138741 -1.9852218 -1.9852218 -1.9848249 -1.9848249 -1.9824884 -1.9824884 -1.9800524 -1.9800524 -1.9790257 -1.9790257 -1.9786474 -1.9786474 -1.9769903 -1.9769903 -1.9755907 -1.9755907 -1.9744889 -1.9744889 -1.9730507 -1.9730507 -0.1717470 -0.1717470 -0.0403534 -0.0403534 0.2199329 0.2199329 0.2635180 0.2635180 0.4324565 0.4324565 0.4410666 0.4410666 0.5318507 0.5318507 0.5616894 0.5616894 0.6140819 0.6140819 0.6657585 0.6657585 0.7882300 0.7882300 0.8901172 0.8901172 0.9091075 0.9091075 1.1197026 1.1197026 1.1232985 1.1232985 1.2533880 1.2533880 1.2694159 1.2694159 1.5722405 1.5722405 1.5850594 1.5850594 1.7102876 1.7102876 1.8576442 1.8576442 1.9875870 1.9875870 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42015 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249465 -5.7249465 -3.2486273 -3.2486273 -3.2392849 -3.2392849 -3.2138738 -3.2138738 -1.9852209 -1.9852209 -1.9848249 -1.9848249 -1.9824892 -1.9824892 -1.9800495 -1.9800495 -1.9790265 -1.9790265 -1.9786482 -1.9786482 -1.9769901 -1.9769901 -1.9755895 -1.9755895 -1.9744889 -1.9744889 -1.9730504 -1.9730504 -0.1715209 -0.1715209 -0.0400210 -0.0400210 0.2195811 0.2195811 0.2631018 0.2631018 0.4323802 0.4323802 0.4411644 0.4411644 0.5318787 0.5318787 0.5617273 0.5617273 0.6141492 0.6141492 0.6657996 0.6657996 0.7883871 0.7883871 0.8903871 0.8903871 0.9087660 0.9087660 1.1193776 1.1193776 1.1234638 1.1234638 1.2529719 1.2529719 1.2689264 1.2689264 1.5724143 1.5724143 1.5854522 1.5854522 1.7096889 1.7096889 1.8572300 1.8572300 1.9880143 1.9880143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42070 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249462 -5.7249462 -3.2486308 -3.2486308 -3.2392845 -3.2392845 -3.2138735 -3.2138735 -1.9852199 -1.9852199 -1.9848249 -1.9848249 -1.9824901 -1.9824901 -1.9800467 -1.9800467 -1.9790274 -1.9790274 -1.9786490 -1.9786490 -1.9769899 -1.9769899 -1.9755883 -1.9755883 -1.9744888 -1.9744888 -1.9730502 -1.9730502 -0.1712958 -0.1712958 -0.0396897 -0.0396897 0.2192309 0.2192309 0.2626869 0.2626869 0.4323045 0.4323045 0.4412620 0.4412620 0.5319066 0.5319066 0.5617650 0.5617650 0.6142163 0.6142163 0.6658405 0.6658405 0.7885445 0.7885445 0.8906558 0.8906558 0.9084249 0.9084249 1.1190549 1.1190549 1.1236303 1.1236303 1.2525564 1.2525564 1.2684392 1.2684392 1.5725900 1.5725900 1.5858439 1.5858439 1.7090915 1.7090915 1.8568157 1.8568157 1.9884428 1.9884428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42126 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249460 -5.7249460 -3.2486343 -3.2486343 -3.2392842 -3.2392842 -3.2138732 -3.2138732 -1.9852190 -1.9852190 -1.9848250 -1.9848250 -1.9824909 -1.9824909 -1.9800439 -1.9800439 -1.9790282 -1.9790282 -1.9786498 -1.9786498 -1.9769897 -1.9769897 -1.9755871 -1.9755871 -1.9744888 -1.9744888 -1.9730499 -1.9730499 -0.1710718 -0.1710718 -0.0393596 -0.0393596 0.2188826 0.2188826 0.2622734 0.2622734 0.4322293 0.4322293 0.4413595 0.4413595 0.5319342 0.5319342 0.5618023 0.5618023 0.6142833 0.6142833 0.6658814 0.6658814 0.7887022 0.7887022 0.8909233 0.8909233 0.9080841 0.9080841 1.1187346 1.1187346 1.1237981 1.1237981 1.2521413 1.2521413 1.2679544 1.2679544 1.5727676 1.5727676 1.5862346 1.5862346 1.7084953 1.7084953 1.8564014 1.8564014 1.9888722 1.9888722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42181 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249457 -5.7249457 -3.2486377 -3.2486377 -3.2392838 -3.2392838 -3.2138729 -3.2138729 -1.9852181 -1.9852181 -1.9848250 -1.9848250 -1.9824917 -1.9824917 -1.9800410 -1.9800410 -1.9790291 -1.9790291 -1.9786506 -1.9786506 -1.9769895 -1.9769895 -1.9755860 -1.9755860 -1.9744887 -1.9744887 -1.9730496 -1.9730496 -0.1708488 -0.1708488 -0.0390306 -0.0390306 0.2185359 0.2185359 0.2618612 0.2618612 0.4321547 0.4321547 0.4414568 0.4414568 0.5319617 0.5319617 0.5618393 0.5618393 0.6143502 0.6143502 0.6659223 0.6659223 0.7888601 0.7888601 0.8911894 0.8911894 0.9077437 0.9077437 1.1184166 1.1184166 1.1239671 1.1239671 1.2517268 1.2517268 1.2674719 1.2674719 1.5729471 1.5729471 1.5866243 1.5866243 1.7079003 1.7079003 1.8559871 1.8559871 1.9893026 1.9893026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42236 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249454 -5.7249454 -3.2486412 -3.2486412 -3.2392834 -3.2392834 -3.2138726 -3.2138726 -1.9852172 -1.9852172 -1.9848250 -1.9848250 -1.9824925 -1.9824925 -1.9800382 -1.9800382 -1.9790299 -1.9790299 -1.9786514 -1.9786514 -1.9769893 -1.9769893 -1.9755848 -1.9755848 -1.9744886 -1.9744886 -1.9730493 -1.9730493 -0.1706268 -0.1706268 -0.0387028 -0.0387028 0.2181910 0.2181910 0.2614503 0.2614503 0.4320806 0.4320806 0.4415539 0.4415539 0.5319889 0.5319889 0.5618761 0.5618761 0.6144170 0.6144170 0.6659630 0.6659630 0.7890183 0.7890183 0.8914543 0.8914543 0.9074037 0.9074037 1.1181010 1.1181010 1.1241374 1.1241374 1.2513128 1.2513128 1.2669918 1.2669918 1.5731284 1.5731284 1.5870129 1.5870129 1.7073067 1.7073067 1.8555730 1.8555730 1.9897339 1.9897339 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42291 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249452 -5.7249452 -3.2486446 -3.2486446 -3.2392830 -3.2392830 -3.2138723 -3.2138723 -1.9852163 -1.9852163 -1.9848250 -1.9848250 -1.9824934 -1.9824934 -1.9800355 -1.9800355 -1.9790307 -1.9790307 -1.9786521 -1.9786521 -1.9769891 -1.9769891 -1.9755836 -1.9755836 -1.9744886 -1.9744886 -1.9730490 -1.9730490 -0.1704060 -0.1704060 -0.0383762 -0.0383762 0.2178479 0.2178479 0.2610409 0.2610409 0.4320071 0.4320071 0.4416508 0.4416508 0.5320160 0.5320160 0.5619125 0.5619125 0.6144836 0.6144836 0.6660037 0.6660037 0.7891768 0.7891768 0.8917180 0.8917180 0.9070641 0.9070641 1.1177877 1.1177877 1.1243088 1.1243088 1.2508994 1.2508994 1.2665141 1.2665141 1.5733116 1.5733116 1.5874005 1.5874005 1.7067143 1.7067143 1.8551589 1.8551589 1.9901661 1.9901661 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42346 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249449 -5.7249449 -3.2486480 -3.2486480 -3.2392827 -3.2392827 -3.2138719 -3.2138719 -1.9852154 -1.9852154 -1.9848250 -1.9848250 -1.9824942 -1.9824942 -1.9800327 -1.9800327 -1.9790315 -1.9790315 -1.9786529 -1.9786529 -1.9769889 -1.9769889 -1.9755825 -1.9755825 -1.9744885 -1.9744885 -1.9730487 -1.9730487 -0.1701862 -0.1701862 -0.0380508 -0.0380508 0.2175066 0.2175066 0.2606328 0.2606328 0.4319340 0.4319340 0.4417475 0.4417475 0.5320428 0.5320428 0.5619487 0.5619487 0.6145501 0.6145501 0.6660443 0.6660443 0.7893354 0.7893354 0.8919803 0.8919803 0.9067250 0.9067250 1.1174767 1.1174767 1.1244814 1.1244814 1.2504866 1.2504866 1.2660388 1.2660388 1.5734967 1.5734967 1.5877869 1.5877869 1.7061233 1.7061233 1.8547451 1.8547451 1.9905991 1.9905991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42401 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249446 -5.7249446 -3.2486513 -3.2486513 -3.2392823 -3.2392823 -3.2138716 -3.2138716 -1.9852146 -1.9852146 -1.9848250 -1.9848250 -1.9824950 -1.9824950 -1.9800300 -1.9800300 -1.9790323 -1.9790323 -1.9786537 -1.9786537 -1.9769887 -1.9769887 -1.9755813 -1.9755813 -1.9744885 -1.9744885 -1.9730485 -1.9730485 -0.1699674 -0.1699674 -0.0377266 -0.0377266 0.2171671 0.2171671 0.2602262 0.2602262 0.4318616 0.4318616 0.4418440 0.4418440 0.5320695 0.5320695 0.5619845 0.5619845 0.6146165 0.6146165 0.6660848 0.6660848 0.7894943 0.7894943 0.8922413 0.8922413 0.9063863 0.9063863 1.1171681 1.1171681 1.1246552 1.1246552 1.2500744 1.2500744 1.2655659 1.2655659 1.5736835 1.5736835 1.5881723 1.5881723 1.7055335 1.7055335 1.8543316 1.8543316 1.9910330 1.9910330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42456 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249444 -5.7249444 -3.2486547 -3.2486547 -3.2392819 -3.2392819 -3.2138713 -3.2138713 -1.9852137 -1.9852137 -1.9848250 -1.9848250 -1.9824958 -1.9824958 -1.9800272 -1.9800272 -1.9790331 -1.9790331 -1.9786544 -1.9786544 -1.9769885 -1.9769885 -1.9755802 -1.9755802 -1.9744884 -1.9744884 -1.9730482 -1.9730482 -0.1697498 -0.1697498 -0.0374036 -0.0374036 0.2168294 0.2168294 0.2598211 0.2598211 0.4317897 0.4317897 0.4419402 0.4419402 0.5320959 0.5320959 0.5620200 0.5620200 0.6146827 0.6146827 0.6661252 0.6661252 0.7896534 0.7896534 0.8925010 0.8925010 0.9060482 0.9060482 1.1168619 1.1168619 1.1248300 1.1248300 1.2496628 1.2496628 1.2650955 1.2650955 1.5738722 1.5738722 1.5885565 1.5885565 1.7049451 1.7049451 1.8539183 1.8539183 1.9914676 1.9914676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42511 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249441 -5.7249441 -3.2486580 -3.2486580 -3.2392816 -3.2392816 -3.2138710 -3.2138710 -1.9852129 -1.9852129 -1.9848249 -1.9848249 -1.9824966 -1.9824966 -1.9800245 -1.9800245 -1.9790339 -1.9790339 -1.9786552 -1.9786552 -1.9769883 -1.9769883 -1.9755791 -1.9755791 -1.9744883 -1.9744883 -1.9730479 -1.9730479 -0.1695333 -0.1695333 -0.0370819 -0.0370819 0.2164935 0.2164935 0.2594174 0.2594174 0.4317183 0.4317183 0.4420362 0.4420362 0.5321222 0.5321222 0.5620553 0.5620553 0.6147487 0.6147487 0.6661655 0.6661655 0.7898127 0.7898127 0.8927593 0.8927593 0.9057105 0.9057105 1.1165580 1.1165580 1.1250061 1.1250061 1.2492518 1.2492518 1.2646275 1.2646275 1.5740627 1.5740627 1.5889396 1.5889396 1.7043580 1.7043580 1.8535054 1.8535054 1.9919029 1.9919029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42566 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249439 -5.7249439 -3.2486613 -3.2486613 -3.2392812 -3.2392812 -3.2138707 -3.2138707 -1.9852121 -1.9852121 -1.9848249 -1.9848249 -1.9824973 -1.9824973 -1.9800218 -1.9800218 -1.9790347 -1.9790347 -1.9786559 -1.9786559 -1.9769881 -1.9769881 -1.9755780 -1.9755780 -1.9744883 -1.9744883 -1.9730476 -1.9730476 -0.1693178 -0.1693178 -0.0367615 -0.0367615 0.2161595 0.2161595 0.2590153 0.2590153 0.4316475 0.4316475 0.4421320 0.4421320 0.5321482 0.5321482 0.5620902 0.5620902 0.6148147 0.6148147 0.6662057 0.6662057 0.7899722 0.7899722 0.8930164 0.8930164 0.9053734 0.9053734 1.1162564 1.1162564 1.1251832 1.1251832 1.2488415 1.2488415 1.2641620 1.2641620 1.5742549 1.5742549 1.5893215 1.5893215 1.7037723 1.7037723 1.8530929 1.8530929 1.9923389 1.9923389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42621 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249436 -5.7249436 -3.2486646 -3.2486646 -3.2392809 -3.2392809 -3.2138704 -3.2138704 -1.9852113 -1.9852113 -1.9848248 -1.9848248 -1.9824981 -1.9824981 -1.9800192 -1.9800192 -1.9790354 -1.9790354 -1.9786566 -1.9786566 -1.9769879 -1.9769879 -1.9755768 -1.9755768 -1.9744882 -1.9744882 -1.9730474 -1.9730474 -0.1691035 -0.1691035 -0.0364423 -0.0364423 0.2158273 0.2158273 0.2586146 0.2586146 0.4315772 0.4315772 0.4422275 0.4422275 0.5321741 0.5321741 0.5621249 0.5621249 0.6148804 0.6148804 0.6662457 0.6662457 0.7901319 0.7901319 0.8932720 0.8932720 0.9050369 0.9050369 1.1159572 1.1159572 1.1253613 1.1253613 1.2484318 1.2484318 1.2636989 1.2636989 1.5744489 1.5744489 1.5897022 1.5897022 1.7031879 1.7031879 1.8526809 1.8526809 1.9927756 1.9927756 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42676 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249434 -5.7249434 -3.2486679 -3.2486679 -3.2392813 -3.2392813 -3.2138706 -3.2138706 -1.9852256 -1.9852256 -1.9848374 -1.9848374 -1.9825001 -1.9825001 -1.9800264 -1.9800264 -1.9790371 -1.9790371 -1.9786584 -1.9786584 -1.9769918 -1.9769918 -1.9755834 -1.9755834 -1.9744891 -1.9744891 -1.9730888 -1.9730888 -0.1688903 -0.1688903 -0.0361245 -0.0361245 0.2154969 0.2154969 0.2582153 0.2582153 0.4315071 0.4315071 0.4423197 0.4423197 0.5321994 0.5321994 0.5621544 0.5621544 0.6149459 0.6149459 0.6662835 0.6662835 0.7902887 0.7902887 0.8935262 0.8935262 0.9046996 0.9046996 1.1156603 1.1156603 1.1255393 1.1255393 1.2480216 1.2480216 1.2632383 1.2632383 1.5746432 1.5746432 1.5900807 1.5900807 1.7026000 1.7026000 1.8522659 1.8522659 1.9932083 1.9932083 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42731 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249431 -5.7249431 -3.2486711 -3.2486711 -3.2392810 -3.2392810 -3.2138703 -3.2138703 -1.9852247 -1.9852247 -1.9848374 -1.9848374 -1.9825009 -1.9825009 -1.9800238 -1.9800238 -1.9790378 -1.9790378 -1.9786592 -1.9786592 -1.9769916 -1.9769916 -1.9755823 -1.9755823 -1.9744890 -1.9744890 -1.9730885 -1.9730885 -0.1686783 -0.1686783 -0.0358079 -0.0358079 0.2151684 0.2151684 0.2578178 0.2578178 0.4314379 0.4314379 0.4424146 0.4424146 0.5322248 0.5322248 0.5621884 0.5621884 0.6150113 0.6150113 0.6663233 0.6663233 0.7904488 0.7904488 0.8937791 0.8937791 0.9043642 0.9043642 1.1153659 1.1153659 1.1257196 1.1257196 1.2476134 1.2476134 1.2627803 1.2627803 1.5748406 1.5748406 1.5904589 1.5904589 1.7020183 1.7020183 1.8518549 1.8518549 1.9936461 1.9936461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42786 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249429 -5.7249429 -3.2486743 -3.2486743 -3.2392806 -3.2392806 -3.2138700 -3.2138700 -1.9852239 -1.9852239 -1.9848374 -1.9848374 -1.9825016 -1.9825016 -1.9800212 -1.9800212 -1.9790386 -1.9790386 -1.9786599 -1.9786599 -1.9769914 -1.9769914 -1.9755812 -1.9755812 -1.9744890 -1.9744890 -1.9730883 -1.9730883 -0.1684673 -0.1684673 -0.0354926 -0.0354926 0.2148418 0.2148418 0.2574220 0.2574220 0.4313693 0.4313693 0.4425093 0.4425093 0.5322501 0.5322501 0.5622222 0.5622222 0.6150765 0.6150765 0.6663630 0.6663630 0.7906089 0.7906089 0.8940306 0.8940306 0.9040295 0.9040295 1.1150738 1.1150738 1.1259009 1.1259009 1.2472058 1.2472058 1.2623248 1.2623248 1.5750398 1.5750398 1.5908360 1.5908360 1.7014381 1.7014381 1.8514445 1.8514445 1.9940844 1.9940844 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42841 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249426 -5.7249426 -3.2486775 -3.2486775 -3.2392803 -3.2392803 -3.2138697 -3.2138697 -1.9852232 -1.9852232 -1.9848373 -1.9848373 -1.9825024 -1.9825024 -1.9800186 -1.9800186 -1.9790393 -1.9790393 -1.9786606 -1.9786606 -1.9769912 -1.9769912 -1.9755801 -1.9755801 -1.9744889 -1.9744889 -1.9730880 -1.9730880 -0.1682575 -0.1682575 -0.0351787 -0.0351787 0.2145171 0.2145171 0.2570278 0.2570278 0.4313012 0.4313012 0.4426036 0.4426036 0.5322751 0.5322751 0.5622557 0.5622557 0.6151416 0.6151416 0.6664026 0.6664026 0.7907692 0.7907692 0.8942808 0.8942808 0.9036954 0.9036954 1.1147840 1.1147840 1.1260832 1.1260832 1.2467991 1.2467991 1.2618719 1.2618719 1.5752407 1.5752407 1.5912117 1.5912117 1.7008592 1.7008592 1.8510348 1.8510348 1.9945232 1.9945232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42896 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249424 -5.7249424 -3.2486807 -3.2486807 -3.2392799 -3.2392799 -3.2138694 -3.2138694 -1.9852224 -1.9852224 -1.9848373 -1.9848373 -1.9825031 -1.9825031 -1.9800160 -1.9800160 -1.9790401 -1.9790401 -1.9786613 -1.9786613 -1.9769910 -1.9769910 -1.9755790 -1.9755790 -1.9744889 -1.9744889 -1.9730878 -1.9730878 -0.1680489 -0.1680489 -0.0348661 -0.0348661 0.2141943 0.2141943 0.2566352 0.2566352 0.4312336 0.4312336 0.4426976 0.4426976 0.5323000 0.5323000 0.5622889 0.5622889 0.6152064 0.6152064 0.6664421 0.6664421 0.7909297 0.7909297 0.8945296 0.8945296 0.9033621 0.9033621 1.1144966 1.1144966 1.1262665 1.1262665 1.2463931 1.2463931 1.2614214 1.2614214 1.5754432 1.5754432 1.5915862 1.5915862 1.7002817 1.7002817 1.8506258 1.8506258 1.9949625 1.9949625 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42952 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249421 -5.7249421 -3.2486838 -3.2486838 -3.2392796 -3.2392796 -3.2138691 -3.2138691 -1.9852216 -1.9852216 -1.9848373 -1.9848373 -1.9825038 -1.9825038 -1.9800135 -1.9800135 -1.9790408 -1.9790408 -1.9786620 -1.9786620 -1.9769908 -1.9769908 -1.9755780 -1.9755780 -1.9744888 -1.9744888 -1.9730875 -1.9730875 -0.1678414 -0.1678414 -0.0345550 -0.0345550 0.2138734 0.2138734 0.2562443 0.2562443 0.4311666 0.4311666 0.4427913 0.4427913 0.5323246 0.5323246 0.5623218 0.5623218 0.6152710 0.6152710 0.6664814 0.6664814 0.7910902 0.7910902 0.8947769 0.8947769 0.9030294 0.9030294 1.1142116 1.1142116 1.1264507 1.1264507 1.2459878 1.2459878 1.2609736 1.2609736 1.5756474 1.5756474 1.5919593 1.5919593 1.6997057 1.6997057 1.8502175 1.8502175 1.9954021 1.9954021 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43007 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249419 -5.7249419 -3.2486869 -3.2486869 -3.2392792 -3.2392792 -3.2138689 -3.2138689 -1.9852209 -1.9852209 -1.9848372 -1.9848372 -1.9825046 -1.9825046 -1.9800110 -1.9800110 -1.9790415 -1.9790415 -1.9786627 -1.9786627 -1.9769906 -1.9769906 -1.9755769 -1.9755769 -1.9744887 -1.9744887 -1.9730873 -1.9730873 -0.1676351 -0.1676351 -0.0342452 -0.0342452 0.2135545 0.2135545 0.2558552 0.2558552 0.4311001 0.4311001 0.4428846 0.4428846 0.5323490 0.5323490 0.5623544 0.5623544 0.6153354 0.6153354 0.6665206 0.6665206 0.7912509 0.7912509 0.8950228 0.8950228 0.9026974 0.9026974 1.1139289 1.1139289 1.1266358 1.1266358 1.2455834 1.2455834 1.2605284 1.2605284 1.5758533 1.5758533 1.5923311 1.5923311 1.6991311 1.6991311 1.8498101 1.8498101 1.9958421 1.9958421 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43062 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249416 -5.7249416 -3.2486900 -3.2486900 -3.2392789 -3.2392789 -3.2138686 -3.2138686 -1.9852201 -1.9852201 -1.9848372 -1.9848372 -1.9825053 -1.9825053 -1.9800085 -1.9800085 -1.9790422 -1.9790422 -1.9786633 -1.9786633 -1.9769905 -1.9769905 -1.9755759 -1.9755759 -1.9744887 -1.9744887 -1.9730871 -1.9730871 -0.1674300 -0.1674300 -0.0339368 -0.0339368 0.2132375 0.2132375 0.2554678 0.2554678 0.4310341 0.4310341 0.4429776 0.4429776 0.5323732 0.5323732 0.5623867 0.5623867 0.6153996 0.6153996 0.6665596 0.6665596 0.7914117 0.7914117 0.8952673 0.8952673 0.9023662 0.9023662 1.1136487 1.1136487 1.1268219 1.1268219 1.2451799 1.2451799 1.2600857 1.2600857 1.5760608 1.5760608 1.5927016 1.5927016 1.6985580 1.6985580 1.8494035 1.8494035 1.9962825 1.9962825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43117 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249414 -5.7249414 -3.2486931 -3.2486931 -3.2392786 -3.2392786 -3.2138683 -3.2138683 -1.9852194 -1.9852194 -1.9848371 -1.9848371 -1.9825060 -1.9825060 -1.9800060 -1.9800060 -1.9790430 -1.9790430 -1.9786640 -1.9786640 -1.9769903 -1.9769903 -1.9755748 -1.9755748 -1.9744886 -1.9744886 -1.9730868 -1.9730868 -0.1672260 -0.1672260 -0.0336298 -0.0336298 0.2129224 0.2129224 0.2550821 0.2550821 0.4309687 0.4309687 0.4430703 0.4430703 0.5323973 0.5323973 0.5624187 0.5624187 0.6154636 0.6154636 0.6665986 0.6665986 0.7915726 0.7915726 0.8955103 0.8955103 0.9020357 0.9020357 1.1133707 1.1133707 1.1270088 1.1270088 1.2447771 1.2447771 1.2596457 1.2596457 1.5762699 1.5762699 1.5930707 1.5930707 1.6979863 1.6979863 1.8489977 1.8489977 1.9967231 1.9967231 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43172 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249412 -5.7249412 -3.2486961 -3.2486961 -3.2392782 -3.2392782 -3.2138680 -3.2138680 -1.9852187 -1.9852187 -1.9848371 -1.9848371 -1.9825067 -1.9825067 -1.9800035 -1.9800035 -1.9790437 -1.9790437 -1.9786647 -1.9786647 -1.9769901 -1.9769901 -1.9755738 -1.9755738 -1.9744885 -1.9744885 -1.9730866 -1.9730866 -0.1670233 -0.1670233 -0.0333243 -0.0333243 0.2126093 0.2126093 0.2546982 0.2546982 0.4309038 0.4309038 0.4431626 0.4431626 0.5324211 0.5324211 0.5624504 0.5624504 0.6155273 0.6155273 0.6666373 0.6666373 0.7917335 0.7917335 0.8957519 0.8957519 0.9017060 0.9017060 1.1130952 1.1130952 1.1271966 1.1271966 1.2443753 1.2443753 1.2592083 1.2592083 1.5764806 1.5764806 1.5934383 1.5934383 1.6974161 1.6974161 1.8485930 1.8485930 1.9971639 1.9971639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43227 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249409 -5.7249409 -3.2486992 -3.2486992 -3.2392779 -3.2392779 -3.2138677 -3.2138677 -1.9852180 -1.9852180 -1.9848370 -1.9848370 -1.9825074 -1.9825074 -1.9800011 -1.9800011 -1.9790444 -1.9790444 -1.9786654 -1.9786654 -1.9769899 -1.9769899 -1.9755727 -1.9755727 -1.9744885 -1.9744885 -1.9730863 -1.9730863 -0.1668218 -0.1668218 -0.0330202 -0.0330202 0.2122982 0.2122982 0.2543161 0.2543161 0.4308395 0.4308395 0.4432545 0.4432545 0.5324447 0.5324447 0.5624818 0.5624818 0.6155908 0.6155908 0.6666759 0.6666759 0.7918945 0.7918945 0.8959920 0.8959920 0.9013772 0.9013772 1.1128220 1.1128220 1.1273853 1.1273853 1.2439743 1.2439743 1.2587736 1.2587736 1.5766929 1.5766929 1.5938046 1.5938046 1.6968473 1.6968473 1.8481892 1.8481892 1.9976049 1.9976049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43282 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249407 -5.7249407 -3.2487022 -3.2487022 -3.2392776 -3.2392776 -3.2138675 -3.2138675 -1.9852173 -1.9852173 -1.9848369 -1.9848369 -1.9825081 -1.9825081 -1.9799987 -1.9799987 -1.9790450 -1.9790450 -1.9786660 -1.9786660 -1.9769897 -1.9769897 -1.9755717 -1.9755717 -1.9744884 -1.9744884 -1.9730861 -1.9730861 -0.1666215 -0.1666215 -0.0327176 -0.0327176 0.2119890 0.2119890 0.2539359 0.2539359 0.4307757 0.4307757 0.4433460 0.4433460 0.5324681 0.5324681 0.5625130 0.5625130 0.6156541 0.6156541 0.6667144 0.6667144 0.7920556 0.7920556 0.8962306 0.8962306 0.9010492 0.9010492 1.1125511 1.1125511 1.1275748 1.1275748 1.2435742 1.2435742 1.2583415 1.2583415 1.5769067 1.5769067 1.5941694 1.5941694 1.6962801 1.6962801 1.8477864 1.8477864 1.9980461 1.9980461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43337 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249405 -5.7249405 -3.2487052 -3.2487052 -3.2392773 -3.2392773 -3.2138672 -3.2138672 -1.9852167 -1.9852167 -1.9848368 -1.9848368 -1.9825088 -1.9825088 -1.9799963 -1.9799963 -1.9790457 -1.9790457 -1.9786667 -1.9786667 -1.9769895 -1.9769895 -1.9755707 -1.9755707 -1.9744884 -1.9744884 -1.9730858 -1.9730858 -0.1664224 -0.1664224 -0.0324165 -0.0324165 0.2116819 0.2116819 0.2535575 0.2535575 0.4307124 0.4307124 0.4434372 0.4434372 0.5324913 0.5324913 0.5625438 0.5625438 0.6157172 0.6157172 0.6667526 0.6667526 0.7922167 0.7922167 0.8964678 0.8964678 0.9007220 0.9007220 1.1122827 1.1122827 1.1277651 1.1277651 1.2431751 1.2431751 1.2579121 1.2579121 1.5771221 1.5771221 1.5945327 1.5945327 1.6957144 1.6957144 1.8473847 1.8473847 1.9984874 1.9984874 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43392 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249402 -5.7249402 -3.2487081 -3.2487081 -3.2392769 -3.2392769 -3.2138669 -3.2138669 -1.9852160 -1.9852160 -1.9848367 -1.9848367 -1.9825095 -1.9825095 -1.9799939 -1.9799939 -1.9790464 -1.9790464 -1.9786673 -1.9786673 -1.9769893 -1.9769893 -1.9755696 -1.9755696 -1.9744883 -1.9744883 -1.9730856 -1.9730856 -0.1662245 -0.1662245 -0.0321169 -0.0321169 0.2113767 0.2113767 0.2531810 0.2531810 0.4306497 0.4306497 0.4435279 0.4435279 0.5325143 0.5325143 0.5625744 0.5625744 0.6157800 0.6157800 0.6667908 0.6667908 0.7923778 0.7923778 0.8967034 0.8967034 0.9003957 0.9003957 1.1120166 1.1120166 1.1279561 1.1279561 1.2427769 1.2427769 1.2574854 1.2574854 1.5773390 1.5773390 1.5948945 1.5948945 1.6951503 1.6951503 1.8469841 1.8469841 1.9989287 1.9989287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43447 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249400 -5.7249400 -3.2487110 -3.2487110 -3.2392766 -3.2392766 -3.2138667 -3.2138667 -1.9852154 -1.9852154 -1.9848366 -1.9848366 -1.9825101 -1.9825101 -1.9799915 -1.9799915 -1.9790471 -1.9790471 -1.9786680 -1.9786680 -1.9769892 -1.9769892 -1.9755686 -1.9755686 -1.9744882 -1.9744882 -1.9730854 -1.9730854 -0.1660279 -0.1660279 -0.0318188 -0.0318188 0.2110736 0.2110736 0.2528064 0.2528064 0.4305875 0.4305875 0.4436183 0.4436183 0.5325371 0.5325371 0.5626046 0.5626046 0.6158425 0.6158425 0.6668287 0.6668287 0.7925389 0.7925389 0.8969376 0.8969376 0.9000704 0.9000704 1.1117529 1.1117529 1.1281480 1.1281480 1.2423797 1.2423797 1.2570614 1.2570614 1.5775575 1.5775575 1.5952548 1.5952548 1.6945877 1.6945877 1.8465848 1.8465848 1.9993701 1.9993701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43502 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249398 -5.7249398 -3.2487140 -3.2487140 -3.2392763 -3.2392763 -3.2138664 -3.2138664 -1.9852147 -1.9852147 -1.9848365 -1.9848365 -1.9825108 -1.9825108 -1.9799892 -1.9799892 -1.9790477 -1.9790477 -1.9786686 -1.9786686 -1.9769890 -1.9769890 -1.9755676 -1.9755676 -1.9744882 -1.9744882 -1.9730851 -1.9730851 -0.1658325 -0.1658325 -0.0315223 -0.0315223 0.2107725 0.2107725 0.2524337 0.2524337 0.4305259 0.4305259 0.4437082 0.4437082 0.5325597 0.5325597 0.5626346 0.5626346 0.6159048 0.6159048 0.6668665 0.6668665 0.7927001 0.7927001 0.8971702 0.8971702 0.8997460 0.8997460 1.1114915 1.1114915 1.1283405 1.1283405 1.2419836 1.2419836 1.2566401 1.2566401 1.5777774 1.5777774 1.5956136 1.5956136 1.6940266 1.6940266 1.8461866 1.8461866 1.9998115 1.9998115 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43557 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249395 -5.7249395 -3.2487168 -3.2487168 -3.2392760 -3.2392760 -3.2138661 -3.2138661 -1.9852141 -1.9852141 -1.9848364 -1.9848364 -1.9825115 -1.9825115 -1.9799869 -1.9799869 -1.9790484 -1.9790484 -1.9786693 -1.9786693 -1.9769888 -1.9769888 -1.9755666 -1.9755666 -1.9744881 -1.9744881 -1.9730849 -1.9730849 -0.1656384 -0.1656384 -0.0312273 -0.0312273 0.2104735 0.2104735 0.2520630 0.2520630 0.4304648 0.4304648 0.4437977 0.4437977 0.5325820 0.5325820 0.5626643 0.5626643 0.6159668 0.6159668 0.6669041 0.6669041 0.7928612 0.7928612 0.8974013 0.8974013 0.8994225 0.8994225 1.1112325 1.1112325 1.1285338 1.1285338 1.2415884 1.2415884 1.2562216 1.2562216 1.5779987 1.5779987 1.5959708 1.5959708 1.6934671 1.6934671 1.8457896 1.8457896 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43612 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249393 -5.7249393 -3.2487197 -3.2487197 -3.2392757 -3.2392757 -3.2138659 -3.2138659 -1.9852135 -1.9852135 -1.9848363 -1.9848363 -1.9825121 -1.9825121 -1.9799846 -1.9799846 -1.9790490 -1.9790490 -1.9786699 -1.9786699 -1.9769886 -1.9769886 -1.9755657 -1.9755657 -1.9744880 -1.9744880 -1.9730846 -1.9730846 -0.1654455 -0.1654455 -0.0309338 -0.0309338 0.2101765 0.2101765 0.2516942 0.2516942 0.4304042 0.4304042 0.4438867 0.4438867 0.5326042 0.5326042 0.5626938 0.5626938 0.6160285 0.6160285 0.6669415 0.6669415 0.7930223 0.7930223 0.8976308 0.8976308 0.8991000 0.8991000 1.1109759 1.1109759 1.1287277 1.1287277 1.2411943 1.2411943 1.2558059 1.2558059 1.5782216 1.5782216 1.5963265 1.5963265 1.6929092 1.6929092 1.8453940 1.8453940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43667 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249391 -5.7249391 -3.2487226 -3.2487226 -3.2392754 -3.2392754 -3.2138656 -3.2138656 -1.9852129 -1.9852129 -1.9848361 -1.9848361 -1.9825128 -1.9825128 -1.9799823 -1.9799823 -1.9790496 -1.9790496 -1.9786705 -1.9786705 -1.9769884 -1.9769884 -1.9755647 -1.9755647 -1.9744880 -1.9744880 -1.9730844 -1.9730844 -0.1652539 -0.1652539 -0.0306420 -0.0306420 0.2098816 0.2098816 0.2513275 0.2513275 0.4303442 0.4303442 0.4439754 0.4439754 0.5326262 0.5326262 0.5627229 0.5627229 0.6160900 0.6160900 0.6669787 0.6669787 0.7931833 0.7931833 0.8978588 0.8978588 0.8987786 0.8987786 1.1107216 1.1107216 1.1289223 1.1289223 1.2408012 1.2408012 1.2553929 1.2553929 1.5784458 1.5784458 1.5966805 1.5966805 1.6923529 1.6923529 1.8449997 1.8449997 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43722 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249388 -5.7249388 -3.2487246 -3.2487246 -3.2392746 -3.2392746 -3.2138651 -3.2138651 -1.9852123 -1.9852123 -1.9848354 -1.9848354 -1.9824848 -1.9824848 -1.9799722 -1.9799722 -1.9790502 -1.9790502 -1.9786458 -1.9786458 -1.9769876 -1.9769876 -1.9755547 -1.9755547 -1.9744821 -1.9744821 -1.9730782 -1.9730782 -0.1650631 -0.1650631 -0.0303518 -0.0303518 0.2095892 0.2095892 0.2509632 0.2509632 0.4302875 0.4302875 0.4440638 0.4440638 0.5326509 0.5326509 0.5627540 0.5627540 0.6161539 0.6161539 0.6670190 0.6670190 0.7933447 0.7933447 0.8980906 0.8980906 0.8984582 0.8984582 1.1104705 1.1104705 1.1291177 1.1291177 1.2404098 1.2404098 1.2549848 1.2549848 1.5786724 1.5786724 1.5970343 1.5970343 1.6917985 1.6917985 1.8446085 1.8446085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43778 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249386 -5.7249386 -3.2487274 -3.2487274 -3.2392743 -3.2392743 -3.2138648 -3.2138648 -1.9852117 -1.9852117 -1.9848353 -1.9848353 -1.9824854 -1.9824854 -1.9799699 -1.9799699 -1.9790508 -1.9790508 -1.9786464 -1.9786464 -1.9769875 -1.9769875 -1.9755538 -1.9755538 -1.9744820 -1.9744820 -1.9730780 -1.9730780 -0.1648741 -0.1648741 -0.0300632 -0.0300632 0.2092984 0.2092984 0.2506005 0.2506005 0.4302285 0.4302285 0.4441515 0.4441515 0.5326724 0.5326724 0.5627825 0.5627825 0.6162148 0.6162148 0.6670558 0.6670558 0.7935057 0.7935057 0.8981388 0.8981388 0.8983154 0.8983154 1.1102209 1.1102209 1.1293136 1.1293136 1.2400190 1.2400190 1.2545774 1.2545774 1.5788995 1.5788995 1.5973850 1.5973850 1.6912455 1.6912455 1.8442170 1.8442170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43833 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249383 -5.7249383 -3.2487301 -3.2487301 -3.2392739 -3.2392739 -3.2138646 -3.2138646 -1.9852112 -1.9852112 -1.9848352 -1.9848352 -1.9824861 -1.9824861 -1.9799677 -1.9799677 -1.9790514 -1.9790514 -1.9786471 -1.9786471 -1.9769873 -1.9769873 -1.9755528 -1.9755528 -1.9744820 -1.9744820 -1.9730778 -1.9730778 -0.1646864 -0.1646864 -0.0297762 -0.0297762 0.2090097 0.2090097 0.2502399 0.2502399 0.4301701 0.4301701 0.4442388 0.4442388 0.5326938 0.5326938 0.5628108 0.5628108 0.6162754 0.6162754 0.6670925 0.6670925 0.7936665 0.7936665 0.8978205 0.8978205 0.8985387 0.8985387 1.1099738 1.1099738 1.1295100 1.1295100 1.2396293 1.2396293 1.2541728 1.2541728 1.5791279 1.5791279 1.5977340 1.5977340 1.6906942 1.6906942 1.8438270 1.8438270 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43888 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249381 -5.7249381 -3.2487329 -3.2487329 -3.2392737 -3.2392737 -3.2138643 -3.2138643 -1.9852106 -1.9852106 -1.9848350 -1.9848350 -1.9824868 -1.9824868 -1.9799655 -1.9799655 -1.9790520 -1.9790520 -1.9786477 -1.9786477 -1.9769871 -1.9769871 -1.9755519 -1.9755519 -1.9744819 -1.9744819 -1.9730776 -1.9730776 -0.1645000 -0.1645000 -0.0294910 -0.0294910 0.2087231 0.2087231 0.2498814 0.2498814 0.4301122 0.4301122 0.4443255 0.4443255 0.5327149 0.5327149 0.5628388 0.5628388 0.6163357 0.6163357 0.6671289 0.6671289 0.7938273 0.7938273 0.8975033 0.8975033 0.8987603 0.8987603 1.1097289 1.1097289 1.1297070 1.1297070 1.2392408 1.2392408 1.2537710 1.2537710 1.5793576 1.5793576 1.5980814 1.5980814 1.6901445 1.6901445 1.8434386 1.8434386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43943 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249379 -5.7249379 -3.2487356 -3.2487356 -3.2392734 -3.2392734 -3.2138641 -3.2138641 -1.9852101 -1.9852101 -1.9848349 -1.9848349 -1.9824874 -1.9824874 -1.9799633 -1.9799633 -1.9790526 -1.9790526 -1.9786484 -1.9786484 -1.9769869 -1.9769869 -1.9755510 -1.9755510 -1.9744819 -1.9744819 -1.9730774 -1.9730774 -0.1643149 -0.1643149 -0.0292073 -0.0292073 0.2084387 0.2084387 0.2495250 0.2495250 0.4300548 0.4300548 0.4444118 0.4444118 0.5327359 0.5327359 0.5628665 0.5628665 0.6163956 0.6163956 0.6671652 0.6671652 0.7939879 0.7939879 0.8971873 0.8971873 0.8989804 0.8989804 1.1094865 1.1094865 1.1299045 1.1299045 1.2388534 1.2388534 1.2533721 1.2533721 1.5795887 1.5795887 1.5984270 1.5984270 1.6895965 1.6895965 1.8430517 1.8430517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43998 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249377 -5.7249377 -3.2487383 -3.2487383 -3.2392731 -3.2392731 -3.2138638 -3.2138638 -1.9852095 -1.9852095 -1.9848347 -1.9848347 -1.9824881 -1.9824881 -1.9799611 -1.9799611 -1.9790532 -1.9790532 -1.9786490 -1.9786490 -1.9769868 -1.9769868 -1.9755501 -1.9755501 -1.9744818 -1.9744818 -1.9730771 -1.9730771 -0.1641311 -0.1641311 -0.0289254 -0.0289254 0.2081564 0.2081564 0.2491708 0.2491708 0.4299980 0.4299980 0.4444976 0.4444976 0.5327566 0.5327566 0.5628939 0.5628939 0.6164553 0.6164553 0.6672013 0.6672013 0.7941484 0.7941484 0.8968724 0.8968724 0.8991989 0.8991989 1.1092464 1.1092464 1.1301025 1.1301025 1.2384673 1.2384673 1.2529761 1.2529761 1.5798211 1.5798211 1.5987709 1.5987709 1.6890502 1.6890502 1.8426664 1.8426664 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44053 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249375 -5.7249375 -3.2487410 -3.2487410 -3.2392728 -3.2392728 -3.2138636 -3.2138636 -1.9852090 -1.9852090 -1.9848345 -1.9848345 -1.9824887 -1.9824887 -1.9799590 -1.9799590 -1.9790538 -1.9790538 -1.9786497 -1.9786497 -1.9769866 -1.9769866 -1.9755491 -1.9755491 -1.9744818 -1.9744818 -1.9730769 -1.9730769 -0.1639487 -0.1639487 -0.0286452 -0.0286452 0.2078762 0.2078762 0.2488187 0.2488187 0.4299417 0.4299417 0.4445828 0.4445828 0.5327771 0.5327771 0.5629211 0.5629211 0.6165146 0.6165146 0.6672371 0.6672371 0.7943088 0.7943088 0.8965588 0.8965588 0.8994157 0.8994157 1.1090087 1.1090087 1.1303011 1.1303011 1.2380825 1.2380825 1.2525830 1.2525830 1.5800547 1.5800547 1.5991130 1.5991130 1.6885057 1.6885057 1.8422827 1.8422827 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44108 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249373 -5.7249373 -3.2487436 -3.2487436 -3.2392725 -3.2392725 -3.2138633 -3.2138633 -1.9852085 -1.9852085 -1.9848344 -1.9848344 -1.9824894 -1.9824894 -1.9799568 -1.9799568 -1.9790544 -1.9790544 -1.9786503 -1.9786503 -1.9769864 -1.9769864 -1.9755482 -1.9755482 -1.9744817 -1.9744817 -1.9730767 -1.9730767 -0.1637675 -0.1637675 -0.0283668 -0.0283668 0.2075982 0.2075982 0.2484689 0.2484689 0.4298859 0.4298859 0.4446676 0.4446676 0.5327975 0.5327975 0.5629479 0.5629479 0.6165737 0.6165737 0.6672728 0.6672728 0.7944690 0.7944690 0.8962463 0.8962463 0.8996310 0.8996310 1.1087733 1.1087733 1.1305000 1.1305000 1.2376989 1.2376989 1.2521927 1.2521927 1.5802896 1.5802896 1.5994533 1.5994533 1.6879629 1.6879629 1.8419008 1.8419008 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44163 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249371 -5.7249371 -3.2487463 -3.2487463 -3.2392722 -3.2392722 -3.2138631 -3.2138631 -1.9852080 -1.9852080 -1.9848342 -1.9848342 -1.9824900 -1.9824900 -1.9799547 -1.9799547 -1.9790549 -1.9790549 -1.9786509 -1.9786509 -1.9769863 -1.9769863 -1.9755473 -1.9755473 -1.9744817 -1.9744817 -1.9730765 -1.9730765 -0.1635878 -0.1635878 -0.0280900 -0.0280900 0.2073223 0.2073223 0.2481212 0.2481212 0.4298307 0.4298307 0.4447518 0.4447518 0.5328176 0.5328176 0.5629745 0.5629745 0.6166323 0.6166323 0.6673082 0.6673082 0.7946290 0.7946290 0.8959351 0.8959351 0.8998445 0.8998445 1.1085403 1.1085403 1.1306994 1.1306994 1.2373166 1.2373166 1.2518054 1.2518054 1.5805257 1.5805257 1.5997917 1.5997917 1.6874218 1.6874218 1.8415205 1.8415205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44218 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249369 -5.7249369 -3.2487489 -3.2487489 -3.2392719 -3.2392719 -3.2138629 -3.2138629 -1.9852075 -1.9852075 -1.9848340 -1.9848340 -1.9824906 -1.9824906 -1.9799526 -1.9799526 -1.9790555 -1.9790555 -1.9786515 -1.9786515 -1.9769861 -1.9769861 -1.9755464 -1.9755464 -1.9744816 -1.9744816 -1.9730763 -1.9730763 -0.1634094 -0.1634094 -0.0278151 -0.0278151 0.2070486 0.2070486 0.2477758 0.2477758 0.4297760 0.4297760 0.4448356 0.4448356 0.5328375 0.5328375 0.5630008 0.5630008 0.6166907 0.6166907 0.6673434 0.6673434 0.7947888 0.7947888 0.8956251 0.8956251 0.9000565 0.9000565 1.1083096 1.1083096 1.1308992 1.1308992 1.2369356 1.2369356 1.2514210 1.2514210 1.5807631 1.5807631 1.6001283 1.6001283 1.6868826 1.6868826 1.8411421 1.8411421 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44273 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249367 -5.7249367 -3.2487515 -3.2487515 -3.2392716 -3.2392716 -3.2138626 -3.2138626 -1.9852071 -1.9852071 -1.9848339 -1.9848339 -1.9824913 -1.9824913 -1.9799506 -1.9799506 -1.9790561 -1.9790561 -1.9786522 -1.9786522 -1.9769859 -1.9769859 -1.9755455 -1.9755455 -1.9744816 -1.9744816 -1.9730761 -1.9730761 -0.1632323 -0.1632323 -0.0275419 -0.0275419 0.2067771 0.2067771 0.2474326 0.2474326 0.4297218 0.4297218 0.4449187 0.4449187 0.5328573 0.5328573 0.5630268 0.5630268 0.6167487 0.6167487 0.6673784 0.6673784 0.7949485 0.7949485 0.8953165 0.8953165 0.9002668 0.9002668 1.1080813 1.1080813 1.1310994 1.1310994 1.2365560 1.2365560 1.2510395 1.2510395 1.5810016 1.5810016 1.6004631 1.6004631 1.6863452 1.6863452 1.8407654 1.8407654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44328 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249365 -5.7249365 -3.2487540 -3.2487540 -3.2392713 -3.2392713 -3.2138624 -3.2138624 -1.9852066 -1.9852066 -1.9848337 -1.9848337 -1.9824919 -1.9824919 -1.9799485 -1.9799485 -1.9790566 -1.9790566 -1.9786528 -1.9786528 -1.9769857 -1.9769857 -1.9755447 -1.9755447 -1.9744815 -1.9744815 -1.9730759 -1.9730759 -0.1630567 -0.1630567 -0.0272705 -0.0272705 0.2065078 0.2065078 0.2470917 0.2470917 0.4296682 0.4296682 0.4450014 0.4450014 0.5328768 0.5328768 0.5630526 0.5630526 0.6168064 0.6168064 0.6674132 0.6674132 0.7951078 0.7951078 0.8950091 0.8950091 0.9004754 0.9004754 1.1078554 1.1078554 1.1312999 1.1312999 1.2361777 1.2361777 1.2506610 1.2506610 1.5812413 1.5812413 1.6007959 1.6007959 1.6858096 1.6858096 1.8403907 1.8403907 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44383 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249363 -5.7249363 -3.2487566 -3.2487566 -3.2392711 -3.2392711 -3.2138622 -3.2138622 -1.9852062 -1.9852062 -1.9848335 -1.9848335 -1.9824925 -1.9824925 -1.9799465 -1.9799465 -1.9790572 -1.9790572 -1.9786534 -1.9786534 -1.9769856 -1.9769856 -1.9755438 -1.9755438 -1.9744815 -1.9744815 -1.9730757 -1.9730757 -0.1628824 -0.1628824 -0.0270010 -0.0270010 0.2062407 0.2062407 0.2467532 0.2467532 0.4296151 0.4296151 0.4450835 0.4450835 0.5328961 0.5328961 0.5630781 0.5630781 0.6168637 0.6168637 0.6674477 0.6674477 0.7952670 0.7952670 0.8947031 0.8947031 0.9006823 0.9006823 1.1076318 1.1076318 1.1315007 1.1315007 1.2358009 1.2358009 1.2502855 1.2502855 1.5814821 1.5814821 1.6011268 1.6011268 1.6852758 1.6852758 1.8400178 1.8400178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44438 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249361 -5.7249361 -3.2487591 -3.2487591 -3.2392708 -3.2392708 -3.2138619 -3.2138619 -1.9852057 -1.9852057 -1.9848333 -1.9848333 -1.9824931 -1.9824931 -1.9799445 -1.9799445 -1.9790577 -1.9790577 -1.9786540 -1.9786540 -1.9769854 -1.9769854 -1.9755429 -1.9755429 -1.9744814 -1.9744814 -1.9730755 -1.9730755 -0.1627095 -0.1627095 -0.0267332 -0.0267332 0.2059758 0.2059758 0.2464170 0.2464170 0.4295625 0.4295625 0.4451650 0.4451650 0.5329152 0.5329152 0.5631033 0.5631033 0.6169206 0.6169206 0.6674820 0.6674820 0.7954259 0.7954259 0.8943985 0.8943985 0.9008875 0.9008875 1.1074105 1.1074105 1.1317018 1.1317018 1.2354255 1.2354255 1.2499130 1.2499130 1.5817240 1.5817240 1.6014557 1.6014557 1.6847440 1.6847440 1.8396468 1.8396468 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44493 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249359 -5.7249359 -3.2487616 -3.2487616 -3.2392705 -3.2392705 -3.2138617 -3.2138617 -1.9852053 -1.9852053 -1.9848331 -1.9848331 -1.9824937 -1.9824937 -1.9799425 -1.9799425 -1.9790582 -1.9790582 -1.9786546 -1.9786546 -1.9769853 -1.9769853 -1.9755421 -1.9755421 -1.9744814 -1.9744814 -1.9730753 -1.9730753 -0.1625379 -0.1625379 -0.0264674 -0.0264674 0.2057131 0.2057131 0.2460831 0.2460831 0.4295104 0.4295104 0.4452460 0.4452460 0.5329341 0.5329341 0.5631282 0.5631282 0.6169772 0.6169772 0.6675161 0.6675161 0.7955845 0.7955845 0.8940953 0.8940953 0.9010911 0.9010911 1.1071916 1.1071916 1.1319032 1.1319032 1.2350515 1.2350515 1.2495435 1.2495435 1.5819670 1.5819670 1.6017827 1.6017827 1.6842140 1.6842140 1.8392778 1.8392778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44548 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249357 -5.7249357 -3.2487640 -3.2487640 -3.2392703 -3.2392703 -3.2138615 -3.2138615 -1.9852049 -1.9852049 -1.9848329 -1.9848329 -1.9824943 -1.9824943 -1.9799405 -1.9799405 -1.9790587 -1.9790587 -1.9786551 -1.9786551 -1.9769851 -1.9769851 -1.9755412 -1.9755412 -1.9744813 -1.9744813 -1.9730750 -1.9730750 -0.1623678 -0.1623678 -0.0262034 -0.0262034 0.2054527 0.2054527 0.2457516 0.2457516 0.4294589 0.4294589 0.4453264 0.4453264 0.5329528 0.5329528 0.5631528 0.5631528 0.6170335 0.6170335 0.6675499 0.6675499 0.7957427 0.7957427 0.8937936 0.8937936 0.9012929 0.9012929 1.1069750 1.1069750 1.1321048 1.1321048 1.2346791 1.2346791 1.2491770 1.2491770 1.5822110 1.5822110 1.6021076 1.6021076 1.6836859 1.6836859 1.8389109 1.8389109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44604 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249355 -5.7249355 -3.2487665 -3.2487665 -3.2392700 -3.2392700 -3.2138613 -3.2138613 -1.9852044 -1.9852044 -1.9848327 -1.9848327 -1.9824949 -1.9824949 -1.9799385 -1.9799385 -1.9790593 -1.9790593 -1.9786557 -1.9786557 -1.9769849 -1.9769849 -1.9755404 -1.9755404 -1.9744813 -1.9744813 -1.9730748 -1.9730748 -0.1621991 -0.1621991 -0.0259413 -0.0259413 0.2051945 0.2051945 0.2454225 0.2454225 0.4294079 0.4294079 0.4454062 0.4454062 0.5329713 0.5329713 0.5631772 0.5631772 0.6170893 0.6170893 0.6675835 0.6675835 0.7959007 0.7959007 0.8934933 0.8934933 0.9014931 0.9014931 1.1067608 1.1067608 1.1323066 1.1323066 1.2343082 1.2343082 1.2488135 1.2488135 1.5824561 1.5824561 1.6024306 1.6024306 1.6831598 1.6831598 1.8385460 1.8385460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44659 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249353 -5.7249353 -3.2487689 -3.2487689 -3.2392697 -3.2392697 -3.2138610 -3.2138610 -1.9852040 -1.9852040 -1.9848325 -1.9848325 -1.9824954 -1.9824954 -1.9799366 -1.9799366 -1.9790598 -1.9790598 -1.9786563 -1.9786563 -1.9769848 -1.9769848 -1.9755396 -1.9755396 -1.9744812 -1.9744812 -1.9730746 -1.9730746 -0.1620319 -0.1620319 -0.0256811 -0.0256811 0.2049386 0.2049386 0.2450959 0.2450959 0.4293575 0.4293575 0.4454855 0.4454855 0.5329896 0.5329896 0.5632013 0.5632013 0.6171448 0.6171448 0.6676169 0.6676169 0.7960583 0.7960583 0.8931944 0.8931944 0.9016915 0.9016915 1.1065489 1.1065489 1.1325085 1.1325085 1.2339388 1.2339388 1.2484532 1.2484532 1.5827022 1.5827022 1.6027514 1.6027514 1.6826357 1.6826357 1.8381832 1.8381832 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44714 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249351 -5.7249351 -3.2487713 -3.2487713 -3.2392695 -3.2392695 -3.2138608 -3.2138608 -1.9852036 -1.9852036 -1.9848323 -1.9848323 -1.9824960 -1.9824960 -1.9799347 -1.9799347 -1.9790603 -1.9790603 -1.9786569 -1.9786569 -1.9769846 -1.9769846 -1.9755387 -1.9755387 -1.9744812 -1.9744812 -1.9730744 -1.9730744 -0.1618660 -0.1618660 -0.0254228 -0.0254228 0.2046849 0.2046849 0.2447717 0.2447717 0.4293076 0.4293076 0.4455641 0.4455641 0.5330077 0.5330077 0.5632251 0.5632251 0.6171999 0.6171999 0.6676500 0.6676500 0.7962156 0.7962156 0.8928972 0.8928972 0.9018882 0.9018882 1.1063394 1.1063394 1.1327106 1.1327106 1.2335711 1.2335711 1.2480958 1.2480958 1.5829493 1.5829493 1.6030702 1.6030702 1.6821136 1.6821136 1.8378226 1.8378226 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44769 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249349 -5.7249349 -3.2487737 -3.2487737 -3.2392692 -3.2392692 -3.2138606 -3.2138606 -1.9852032 -1.9852032 -1.9848321 -1.9848321 -1.9824966 -1.9824966 -1.9799328 -1.9799328 -1.9790608 -1.9790608 -1.9786574 -1.9786574 -1.9769844 -1.9769844 -1.9755379 -1.9755379 -1.9744811 -1.9744811 -1.9730742 -1.9730742 -0.1617016 -0.1617016 -0.0251665 -0.0251665 0.2044335 0.2044335 0.2444499 0.2444499 0.4292582 0.4292582 0.4456422 0.4456422 0.5330256 0.5330256 0.5632487 0.5632487 0.6172546 0.6172546 0.6676828 0.6676828 0.7963725 0.7963725 0.8926014 0.8926014 0.9020831 0.9020831 1.1061322 1.1061322 1.1329128 1.1329128 1.2332049 1.2332049 1.2477416 1.2477416 1.5831972 1.5831972 1.6033869 1.6033869 1.6815934 1.6815934 1.8374641 1.8374641 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44824 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249347 -5.7249347 -3.2487760 -3.2487760 -3.2392690 -3.2392690 -3.2138604 -3.2138604 -1.9852029 -1.9852029 -1.9848318 -1.9848318 -1.9824971 -1.9824971 -1.9799309 -1.9799309 -1.9790612 -1.9790612 -1.9786580 -1.9786580 -1.9769843 -1.9769843 -1.9755371 -1.9755371 -1.9744811 -1.9744811 -1.9730740 -1.9730740 -0.1615386 -0.1615386 -0.0249121 -0.0249121 0.2041844 0.2041844 0.2441307 0.2441307 0.4292093 0.4292093 0.4457196 0.4457196 0.5330433 0.5330433 0.5632720 0.5632720 0.6173089 0.6173089 0.6677154 0.6677154 0.7965290 0.7965290 0.8923072 0.8923072 0.9022763 0.9022763 1.1059273 1.1059273 1.1331150 1.1331150 1.2328404 1.2328404 1.2473905 1.2473905 1.5834461 1.5834461 1.6037014 1.6037014 1.6810754 1.6810754 1.8371079 1.8371079 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44879 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249346 -5.7249346 -3.2487783 -3.2487783 -3.2392687 -3.2392687 -3.2138602 -3.2138602 -1.9852025 -1.9852025 -1.9848316 -1.9848316 -1.9824977 -1.9824977 -1.9799291 -1.9799291 -1.9790617 -1.9790617 -1.9786585 -1.9786585 -1.9769841 -1.9769841 -1.9755363 -1.9755363 -1.9744810 -1.9744810 -1.9730738 -1.9730738 -0.1613771 -0.1613771 -0.0246597 -0.0246597 0.2039376 0.2039376 0.2438140 0.2438140 0.4291610 0.4291610 0.4457965 0.4457965 0.5330608 0.5330608 0.5632950 0.5632950 0.6173628 0.6173628 0.6677478 0.6677478 0.7966851 0.7966851 0.8920147 0.8920147 0.9024677 0.9024677 1.1057248 1.1057248 1.1333173 1.1333173 1.2324776 1.2324776 1.2470425 1.2470425 1.5836959 1.5836959 1.6040137 1.6040137 1.6805594 1.6805594 1.8367539 1.8367539 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44934 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249344 -5.7249344 -3.2487806 -3.2487806 -3.2392685 -3.2392685 -3.2138600 -3.2138600 -1.9852021 -1.9852021 -1.9848314 -1.9848314 -1.9824982 -1.9824982 -1.9799272 -1.9799272 -1.9790622 -1.9790622 -1.9786591 -1.9786591 -1.9769840 -1.9769840 -1.9755355 -1.9755355 -1.9744810 -1.9744810 -1.9730736 -1.9730736 -0.1612171 -0.1612171 -0.0244094 -0.0244094 0.2036932 0.2036932 0.2434998 0.2434998 0.4291131 0.4291131 0.4458727 0.4458727 0.5330781 0.5330781 0.5633177 0.5633177 0.6174163 0.6174163 0.6677799 0.6677799 0.7968407 0.7968407 0.8917237 0.8917237 0.9026574 0.9026574 1.1055246 1.1055246 1.1335196 1.1335196 1.2321165 1.2321165 1.2466976 1.2466976 1.5839466 1.5839466 1.6043239 1.6043239 1.6800455 1.6800455 1.8364023 1.8364023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44989 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249342 -5.7249342 -3.2487829 -3.2487829 -3.2392682 -3.2392682 -3.2138598 -3.2138598 -1.9852018 -1.9852018 -1.9848312 -1.9848312 -1.9824987 -1.9824987 -1.9799254 -1.9799254 -1.9790627 -1.9790627 -1.9786596 -1.9786596 -1.9769838 -1.9769838 -1.9755347 -1.9755347 -1.9744809 -1.9744809 -1.9730734 -1.9730734 -0.1610585 -0.1610585 -0.0241610 -0.0241610 0.2034510 0.2034510 0.2431883 0.2431883 0.4290659 0.4290659 0.4459483 0.4459483 0.5330952 0.5330952 0.5633402 0.5633402 0.6174694 0.6174694 0.6678117 0.6678117 0.7969959 0.7969959 0.8914345 0.8914345 0.9028453 0.9028453 1.1053267 1.1053267 1.1337219 1.1337219 1.2317572 1.2317572 1.2463559 1.2463559 1.5841980 1.5841980 1.6046319 1.6046319 1.6795337 1.6795337 1.8360529 1.8360529 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45044 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249340 -5.7249340 -3.2487852 -3.2487852 -3.2392680 -3.2392680 -3.2138596 -3.2138596 -1.9852014 -1.9852014 -1.9848309 -1.9848309 -1.9824993 -1.9824993 -1.9799236 -1.9799236 -1.9790631 -1.9790631 -1.9786601 -1.9786601 -1.9769837 -1.9769837 -1.9755339 -1.9755339 -1.9744809 -1.9744809 -1.9730732 -1.9730732 -0.1609013 -0.1609013 -0.0239147 -0.0239147 0.2032111 0.2032111 0.2428793 0.2428793 0.4290191 0.4290191 0.4460232 0.4460232 0.5331121 0.5331121 0.5633624 0.5633624 0.6175221 0.6175221 0.6678433 0.6678433 0.7971506 0.7971506 0.8911469 0.8911469 0.9030314 0.9030314 1.1051312 1.1051312 1.1339241 1.1339241 1.2313996 1.2313996 1.2460173 1.2460173 1.5844502 1.5844502 1.6049376 1.6049376 1.6790241 1.6790241 1.8357060 1.8357060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45099 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249339 -5.7249339 -3.2487874 -3.2487874 -3.2392677 -3.2392677 -3.2138594 -3.2138594 -1.9852011 -1.9852011 -1.9848307 -1.9848307 -1.9824998 -1.9824998 -1.9799218 -1.9799218 -1.9790636 -1.9790636 -1.9786607 -1.9786607 -1.9769835 -1.9769835 -1.9755332 -1.9755332 -1.9744808 -1.9744808 -1.9730730 -1.9730730 -0.1607457 -0.1607457 -0.0236704 -0.0236704 0.2029736 0.2029736 0.2425729 0.2425729 0.4289729 0.4289729 0.4460975 0.4460975 0.5331288 0.5331288 0.5633843 0.5633843 0.6175744 0.6175744 0.6678746 0.6678746 0.7973047 0.7973047 0.8908610 0.8908610 0.9032157 0.9032157 1.1049380 1.1049380 1.1341262 1.1341262 1.2310439 1.2310439 1.2456820 1.2456820 1.5847032 1.5847032 1.6052410 1.6052410 1.6785167 1.6785167 1.8353615 1.8353615 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45154 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249337 -5.7249337 -3.2487896 -3.2487896 -3.2392675 -3.2392675 -3.2138592 -3.2138592 -1.9852008 -1.9852008 -1.9848305 -1.9848305 -1.9825003 -1.9825003 -1.9799201 -1.9799201 -1.9790640 -1.9790640 -1.9786612 -1.9786612 -1.9769834 -1.9769834 -1.9755324 -1.9755324 -1.9744808 -1.9744808 -1.9730728 -1.9730728 -0.1605916 -0.1605916 -0.0234282 -0.0234282 0.2027384 0.2027384 0.2422691 0.2422691 0.4289272 0.4289272 0.4461712 0.4461712 0.5331453 0.5331453 0.5634060 0.5634060 0.6176262 0.6176262 0.6679056 0.6679056 0.7974584 0.7974584 0.8905770 0.8905770 0.9033982 0.9033982 1.1047471 1.1047471 1.1343281 1.1343281 1.2306900 1.2306900 1.2453498 1.2453498 1.5849569 1.5849569 1.6055421 1.6055421 1.6780115 1.6780115 1.8350194 1.8350194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45209 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249335 -5.7249335 -3.2487918 -3.2487918 -3.2392672 -3.2392672 -3.2138590 -3.2138590 -1.9852004 -1.9852004 -1.9848303 -1.9848303 -1.9825008 -1.9825008 -1.9799183 -1.9799183 -1.9790645 -1.9790645 -1.9786617 -1.9786617 -1.9769832 -1.9769832 -1.9755317 -1.9755317 -1.9744807 -1.9744807 -1.9730726 -1.9730726 -0.1604389 -0.1604389 -0.0231881 -0.0231881 0.2025056 0.2025056 0.2419680 0.2419680 0.4288820 0.4288820 0.4462442 0.4462442 0.5331616 0.5331616 0.5634274 0.5634274 0.6176776 0.6176776 0.6679364 0.6679364 0.7976115 0.7976115 0.8902946 0.8902946 0.9035789 0.9035789 1.1045585 1.1045585 1.1345299 1.1345299 1.2303380 1.2303380 1.2450208 1.2450208 1.5852113 1.5852113 1.6058409 1.6058409 1.6775086 1.6775086 1.8346798 1.8346798 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45264 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249333 -5.7249333 -3.2487939 -3.2487939 -3.2392670 -3.2392670 -3.2138588 -3.2138588 -1.9852001 -1.9852001 -1.9848300 -1.9848300 -1.9825013 -1.9825013 -1.9799166 -1.9799166 -1.9790649 -1.9790649 -1.9786622 -1.9786622 -1.9769831 -1.9769831 -1.9755309 -1.9755309 -1.9744806 -1.9744806 -1.9730724 -1.9730724 -0.1602878 -0.1602878 -0.0229501 -0.0229501 0.2022752 0.2022752 0.2416696 0.2416696 0.4288373 0.4288373 0.4463166 0.4463166 0.5331776 0.5331776 0.5634485 0.5634485 0.6177286 0.6177286 0.6679668 0.6679668 0.7977640 0.7977640 0.8900142 0.8900142 0.9037578 0.9037578 1.1043722 1.1043722 1.1347315 1.1347315 1.2299879 1.2299879 1.2446951 1.2446951 1.5854663 1.5854663 1.6061374 1.6061374 1.6770079 1.6770079 1.8343428 1.8343428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45319 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249332 -5.7249332 -3.2487960 -3.2487960 -3.2392668 -3.2392668 -3.2138586 -3.2138586 -1.9851998 -1.9851998 -1.9848298 -1.9848298 -1.9825018 -1.9825018 -1.9799149 -1.9799149 -1.9790653 -1.9790653 -1.9786627 -1.9786627 -1.9769829 -1.9769829 -1.9755302 -1.9755302 -1.9744806 -1.9744806 -1.9730722 -1.9730722 -0.1601381 -0.1601381 -0.0227142 -0.0227142 0.2020471 0.2020471 0.2413739 0.2413739 0.4287932 0.4287932 0.4463883 0.4463883 0.5331935 0.5331935 0.5634694 0.5634694 0.6177791 0.6177791 0.6679970 0.6679970 0.7979160 0.7979160 0.8897355 0.8897355 0.9039348 0.9039348 1.1041882 1.1041882 1.1349328 1.1349328 1.2296398 1.2296398 1.2443726 1.2443726 1.5857219 1.5857219 1.6064315 1.6064315 1.6765096 1.6765096 1.8340083 1.8340083 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45374 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249330 -5.7249330 -3.2487982 -3.2487982 -3.2392665 -3.2392665 -3.2138584 -3.2138584 -1.9851995 -1.9851995 -1.9848295 -1.9848295 -1.9825023 -1.9825023 -1.9799132 -1.9799132 -1.9790657 -1.9790657 -1.9786632 -1.9786632 -1.9769828 -1.9769828 -1.9755294 -1.9755294 -1.9744805 -1.9744805 -1.9730720 -1.9730720 -0.1599900 -0.1599900 -0.0224804 -0.0224804 0.2018214 0.2018214 0.2410809 0.2410809 0.4287496 0.4287496 0.4464593 0.4464593 0.5332092 0.5332092 0.5634900 0.5634900 0.6178292 0.6178292 0.6680270 0.6680270 0.7980673 0.7980673 0.8894587 0.8894587 0.9041100 0.9041100 1.1040065 1.1040065 1.1351339 1.1351339 1.2292936 1.2292936 1.2440534 1.2440534 1.5859781 1.5859781 1.6067231 1.6067231 1.6760137 1.6760137 1.8336765 1.8336765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45430 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249329 -5.7249329 -3.2488002 -3.2488002 -3.2392663 -3.2392663 -3.2138582 -3.2138582 -1.9851992 -1.9851992 -1.9848293 -1.9848293 -1.9825028 -1.9825028 -1.9799116 -1.9799116 -1.9790661 -1.9790661 -1.9786637 -1.9786637 -1.9769826 -1.9769826 -1.9755287 -1.9755287 -1.9744805 -1.9744805 -1.9730718 -1.9730718 -0.1598434 -0.1598434 -0.0222488 -0.0222488 0.2015981 0.2015981 0.2407907 0.2407907 0.4287065 0.4287065 0.4465297 0.4465297 0.5332247 0.5332247 0.5635104 0.5635104 0.6178788 0.6178788 0.6680566 0.6680566 0.7982180 0.7982180 0.8891839 0.8891839 0.9042834 0.9042834 1.1038272 1.1038272 1.1353346 1.1353346 1.2289496 1.2289496 1.2437374 1.2437374 1.5862348 1.5862348 1.6070123 1.6070123 1.6755201 1.6755201 1.8333473 1.8333473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45485 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249327 -5.7249327 -3.2488023 -3.2488023 -3.2392661 -3.2392661 -3.2138580 -3.2138580 -1.9851989 -1.9851989 -1.9848291 -1.9848291 -1.9825032 -1.9825032 -1.9799099 -1.9799099 -1.9790665 -1.9790665 -1.9786642 -1.9786642 -1.9769825 -1.9769825 -1.9755280 -1.9755280 -1.9744804 -1.9744804 -1.9730716 -1.9730716 -0.1596984 -0.1596984 -0.0220194 -0.0220194 0.2013772 0.2013772 0.2405032 0.2405032 0.4286640 0.4286640 0.4465994 0.4465994 0.5332400 0.5332400 0.5635304 0.5635304 0.6179280 0.6179280 0.6680860 0.6680860 0.7983680 0.7983680 0.8889110 0.8889110 0.9044549 0.9044549 1.1036501 1.1036501 1.1355350 1.1355350 1.2286075 1.2286075 1.2434248 1.2434248 1.5864920 1.5864920 1.6072991 1.6072991 1.6750289 1.6750289 1.8330208 1.8330208 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45540 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249325 -5.7249325 -3.2488043 -3.2488043 -3.2392659 -3.2392659 -3.2138578 -3.2138578 -1.9851986 -1.9851986 -1.9848288 -1.9848288 -1.9825037 -1.9825037 -1.9799083 -1.9799083 -1.9790669 -1.9790669 -1.9786647 -1.9786647 -1.9769823 -1.9769823 -1.9755273 -1.9755273 -1.9744804 -1.9744804 -1.9730714 -1.9730714 -0.1595549 -0.1595549 -0.0217922 -0.0217922 0.2011587 0.2011587 0.2402185 0.2402185 0.4286220 0.4286220 0.4466683 0.4466683 0.5332551 0.5332551 0.5635502 0.5635502 0.6179767 0.6179767 0.6681151 0.6681151 0.7985174 0.7985174 0.8886400 0.8886400 0.9046246 0.9046246 1.1034754 1.1034754 1.1357350 1.1357350 1.2282676 1.2282676 1.2431154 1.2431154 1.5867497 1.5867497 1.6075833 1.6075833 1.6745403 1.6745403 1.8326971 1.8326971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45595 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249324 -5.7249324 -3.2488063 -3.2488063 -3.2392656 -3.2392656 -3.2138576 -3.2138576 -1.9851984 -1.9851984 -1.9848286 -1.9848286 -1.9825042 -1.9825042 -1.9799067 -1.9799067 -1.9790673 -1.9790673 -1.9786652 -1.9786652 -1.9769822 -1.9769822 -1.9755266 -1.9755266 -1.9744803 -1.9744803 -1.9730712 -1.9730712 -0.1594129 -0.1594129 -0.0215672 -0.0215672 0.2009427 0.2009427 0.2399367 0.2399367 0.4285805 0.4285805 0.4467366 0.4467366 0.5332700 0.5332700 0.5635698 0.5635698 0.6180250 0.6180250 0.6681438 0.6681438 0.7986660 0.7986660 0.8883711 0.8883711 0.9047924 0.9047924 1.1033029 1.1033029 1.1359345 1.1359345 1.2279299 1.2279299 1.2428094 1.2428094 1.5870078 1.5870078 1.6078651 1.6078651 1.6740541 1.6740541 1.8323761 1.8323761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45650 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249322 -5.7249322 -3.2488083 -3.2488083 -3.2392654 -3.2392654 -3.2138575 -3.2138575 -1.9851981 -1.9851981 -1.9848283 -1.9848283 -1.9825046 -1.9825046 -1.9799051 -1.9799051 -1.9790677 -1.9790677 -1.9786656 -1.9786656 -1.9769820 -1.9769820 -1.9755259 -1.9755259 -1.9744803 -1.9744803 -1.9730710 -1.9730710 -0.1592725 -0.1592725 -0.0213445 -0.0213445 0.2007291 0.2007291 0.2396577 0.2396577 0.4285395 0.4285395 0.4468042 0.4468042 0.5332848 0.5332848 0.5635891 0.5635891 0.6180728 0.6180728 0.6681723 0.6681723 0.7988139 0.7988139 0.8881042 0.8881042 0.9049583 0.9049583 1.1031327 1.1031327 1.1361336 1.1361336 1.2275944 1.2275944 1.2425067 1.2425067 1.5872662 1.5872662 1.6081443 1.6081443 1.6735705 1.6735705 1.8320579 1.8320579 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45705 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249321 -5.7249321 -3.2488103 -3.2488103 -3.2392652 -3.2392652 -3.2138573 -3.2138573 -1.9851978 -1.9851978 -1.9848281 -1.9848281 -1.9825051 -1.9825051 -1.9799035 -1.9799035 -1.9790681 -1.9790681 -1.9786661 -1.9786661 -1.9769819 -1.9769819 -1.9755252 -1.9755252 -1.9744802 -1.9744802 -1.9730708 -1.9730708 -0.1591336 -0.1591336 -0.0211240 -0.0211240 0.2005179 0.2005179 0.2393815 0.2393815 0.4284990 0.4284990 0.4468711 0.4468711 0.5332993 0.5332993 0.5636081 0.5636081 0.6181201 0.6181201 0.6682005 0.6682005 0.7989610 0.7989610 0.8878394 0.8878394 0.9051223 0.9051223 1.1029648 1.1029648 1.1363321 1.1363321 1.2272610 1.2272610 1.2422073 1.2422073 1.5875249 1.5875249 1.6084209 1.6084209 1.6730895 1.6730895 1.8317426 1.8317426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45760 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249319 -5.7249319 -3.2488122 -3.2488122 -3.2392650 -3.2392650 -3.2138571 -3.2138571 -1.9851976 -1.9851976 -1.9848279 -1.9848279 -1.9825055 -1.9825055 -1.9799020 -1.9799020 -1.9790685 -1.9790685 -1.9786666 -1.9786666 -1.9769818 -1.9769818 -1.9755245 -1.9755245 -1.9744802 -1.9744802 -1.9730706 -1.9730706 -0.1589964 -0.1589964 -0.0209057 -0.0209057 0.2003091 0.2003091 0.2391082 0.2391082 0.4284591 0.4284591 0.4469373 0.4469373 0.5333136 0.5333136 0.5636269 0.5636269 0.6181669 0.6181669 0.6682284 0.6682284 0.7991073 0.7991073 0.8875767 0.8875767 0.9052845 0.9052845 1.1027992 1.1027992 1.1365301 1.1365301 1.2269300 1.2269300 1.2419114 1.2419114 1.5877839 1.5877839 1.6086949 1.6086949 1.6726111 1.6726111 1.8314301 1.8314301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45815 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249318 -5.7249318 -3.2488141 -3.2488141 -3.2392648 -3.2392648 -3.2138569 -3.2138569 -1.9851973 -1.9851973 -1.9848276 -1.9848276 -1.9825059 -1.9825059 -1.9799005 -1.9799005 -1.9790688 -1.9790688 -1.9786670 -1.9786670 -1.9769816 -1.9769816 -1.9755238 -1.9755238 -1.9744801 -1.9744801 -1.9730704 -1.9730704 -0.1588607 -0.1588607 -0.0206898 -0.0206898 0.2001028 0.2001028 0.2388378 0.2388378 0.4284197 0.4284197 0.4470027 0.4470027 0.5333277 0.5333277 0.5636454 0.5636454 0.6182133 0.6182133 0.6682560 0.6682560 0.7992528 0.7992528 0.8873161 0.8873161 0.9054447 0.9054447 1.1026359 1.1026359 1.1367275 1.1367275 1.2266013 1.2266013 1.2416188 1.2416188 1.5880432 1.5880432 1.6089663 1.6089663 1.6721354 1.6721354 1.8311206 1.8311206 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45870 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249316 -5.7249316 -3.2488160 -3.2488160 -3.2392646 -3.2392646 -3.2138568 -3.2138568 -1.9851971 -1.9851971 -1.9848274 -1.9848274 -1.9825064 -1.9825064 -1.9798990 -1.9798990 -1.9790692 -1.9790692 -1.9786675 -1.9786675 -1.9769815 -1.9769815 -1.9755232 -1.9755232 -1.9744801 -1.9744801 -1.9730702 -1.9730702 -0.1587266 -0.1587266 -0.0204761 -0.0204761 0.1998990 0.1998990 0.2385704 0.2385704 0.4283808 0.4283808 0.4470675 0.4470675 0.5333416 0.5333416 0.5636637 0.5636637 0.6182591 0.6182591 0.6682833 0.6682833 0.7993975 0.7993975 0.8870577 0.8870577 0.9056031 0.9056031 1.1024748 1.1024748 1.1369242 1.1369242 1.2262749 1.2262749 1.2413296 1.2413296 1.5883026 1.5883026 1.6092350 1.6092350 1.6716624 1.6716624 1.8308140 1.8308140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45925 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249315 -5.7249315 -3.2488179 -3.2488179 -3.2392644 -3.2392644 -3.2138566 -3.2138566 -1.9851968 -1.9851968 -1.9848271 -1.9848271 -1.9825068 -1.9825068 -1.9798975 -1.9798975 -1.9790695 -1.9790695 -1.9786679 -1.9786679 -1.9769813 -1.9769813 -1.9755225 -1.9755225 -1.9744800 -1.9744800 -1.9730700 -1.9730700 -0.1585940 -0.1585940 -0.0202648 -0.0202648 0.1996977 0.1996977 0.2383059 0.2383059 0.4283425 0.4283425 0.4471315 0.4471315 0.5333554 0.5333554 0.5636816 0.5636816 0.6183045 0.6183045 0.6683103 0.6683103 0.7995413 0.7995413 0.8868015 0.8868015 0.9057595 0.9057595 1.1023160 1.1023160 1.1371203 1.1371203 1.2259510 1.2259510 1.2410438 1.2410438 1.5885622 1.5885622 1.6095010 1.6095010 1.6711921 1.6711921 1.8305104 1.8305104 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45980 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249313 -5.7249313 -3.2488197 -3.2488197 -3.2392642 -3.2392642 -3.2138564 -3.2138564 -1.9851966 -1.9851966 -1.9848269 -1.9848269 -1.9825072 -1.9825072 -1.9798960 -1.9798960 -1.9790699 -1.9790699 -1.9786683 -1.9786683 -1.9769812 -1.9769812 -1.9755219 -1.9755219 -1.9744800 -1.9744800 -1.9730698 -1.9730698 -0.1584631 -0.1584631 -0.0200558 -0.0200558 0.1994988 0.1994988 0.2380443 0.2380443 0.4283046 0.4283046 0.4471948 0.4471948 0.5333689 0.5333689 0.5636994 0.5636994 0.6183494 0.6183494 0.6683370 0.6683370 0.7996842 0.7996842 0.8865475 0.8865475 0.9059140 0.9059140 1.1021595 1.1021595 1.1373156 1.1373156 1.2256295 1.2256295 1.2407614 1.2407614 1.5888218 1.5888218 1.6097643 1.6097643 1.6707247 1.6707247 1.8302098 1.8302098 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 103.044532060623 Maximum CPU time: 98.4400000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46035 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249312 -5.7249312 -3.2488215 -3.2488215 -3.2392640 -3.2392640 -3.2138562 -3.2138562 -1.9851964 -1.9851964 -1.9848266 -1.9848266 -1.9825076 -1.9825076 -1.9798946 -1.9798946 -1.9790702 -1.9790702 -1.9786688 -1.9786688 -1.9769811 -1.9769811 -1.9755212 -1.9755212 -1.9744799 -1.9744799 -1.9730696 -1.9730696 -0.1583338 -0.1583338 -0.0198491 -0.0198491 0.1993024 0.1993024 0.2377858 0.2377858 0.4282673 0.4282673 0.4472573 0.4472573 0.5333822 0.5333822 0.5637169 0.5637169 0.6183938 0.6183938 0.6683634 0.6683634 0.7998262 0.7998262 0.8862958 0.8862958 0.9060666 0.9060666 1.1020053 1.1020053 1.1375102 1.1375102 1.2253105 1.2253105 1.2404825 1.2404825 1.5890815 1.5890815 1.6100249 1.6100249 1.6702602 1.6702602 1.8299123 1.8299123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46090 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249310 -5.7249310 -3.2488233 -3.2488233 -3.2392638 -3.2392638 -3.2138561 -3.2138561 -1.9851962 -1.9851962 -1.9848264 -1.9848264 -1.9825080 -1.9825080 -1.9798931 -1.9798931 -1.9790706 -1.9790706 -1.9786692 -1.9786692 -1.9769809 -1.9769809 -1.9755206 -1.9755206 -1.9744798 -1.9744798 -1.9730694 -1.9730694 -0.1582061 -0.1582061 -0.0196449 -0.0196449 0.1991085 0.1991085 0.2375302 0.2375302 0.4282305 0.4282305 0.4473191 0.4473191 0.5333954 0.5333954 0.5637341 0.5637341 0.6184376 0.6184376 0.6683894 0.6683894 0.7999672 0.7999672 0.8860464 0.8860464 0.9062173 0.9062173 1.1018533 1.1018533 1.1377039 1.1377039 1.2249940 1.2249940 1.2402070 1.2402070 1.5893411 1.5893411 1.6102827 1.6102827 1.6697985 1.6697985 1.8296179 1.8296179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46145 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249309 -5.7249309 -3.2488251 -3.2488251 -3.2392636 -3.2392636 -3.2138559 -3.2138559 -1.9851959 -1.9851959 -1.9848261 -1.9848261 -1.9825084 -1.9825084 -1.9798917 -1.9798917 -1.9790709 -1.9790709 -1.9786696 -1.9786696 -1.9769808 -1.9769808 -1.9755200 -1.9755200 -1.9744798 -1.9744798 -1.9730692 -1.9730692 -0.1580800 -0.1580800 -0.0194430 -0.0194430 0.1989172 0.1989172 0.2372777 0.2372777 0.4281942 0.4281942 0.4473802 0.4473802 0.5334083 0.5334083 0.5637510 0.5637510 0.6184810 0.6184810 0.6684152 0.6684152 0.8001072 0.8001072 0.8857994 0.8857994 0.9063660 0.9063660 1.1017035 1.1017035 1.1378967 1.1378967 1.2246801 1.2246801 1.2399350 1.2399350 1.5896006 1.5896006 1.6105376 1.6105376 1.6693399 1.6693399 1.8293267 1.8293267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46200 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249308 -5.7249308 -3.2488268 -3.2488268 -3.2392634 -3.2392634 -3.2138558 -3.2138558 -1.9851957 -1.9851957 -1.9848259 -1.9848259 -1.9825088 -1.9825088 -1.9798904 -1.9798904 -1.9790712 -1.9790712 -1.9786700 -1.9786700 -1.9769807 -1.9769807 -1.9755194 -1.9755194 -1.9744797 -1.9744797 -1.9730690 -1.9730690 -0.1579555 -0.1579555 -0.0192435 -0.0192435 0.1987283 0.1987283 0.2370282 0.2370282 0.4281585 0.4281585 0.4474405 0.4474405 0.5334211 0.5334211 0.5637678 0.5637678 0.6185239 0.6185239 0.6684406 0.6684406 0.8002463 0.8002463 0.8855547 0.8855547 0.9065128 0.9065128 1.1015561 1.1015561 1.1380887 1.1380887 1.2243688 1.2243688 1.2396665 1.2396665 1.5898600 1.5898600 1.6107898 1.6107898 1.6688842 1.6688842 1.8290386 1.8290386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46256 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249306 -5.7249306 -3.2488285 -3.2488285 -3.2392632 -3.2392632 -3.2138556 -3.2138556 -1.9851955 -1.9851955 -1.9848257 -1.9848257 -1.9825092 -1.9825092 -1.9798890 -1.9798890 -1.9790715 -1.9790715 -1.9786704 -1.9786704 -1.9769805 -1.9769805 -1.9755188 -1.9755188 -1.9744797 -1.9744797 -1.9730688 -1.9730688 -0.1578327 -0.1578327 -0.0190465 -0.0190465 0.1985420 0.1985420 0.2367818 0.2367818 0.4281232 0.4281232 0.4475000 0.4475000 0.5334336 0.5334336 0.5637842 0.5637842 0.6185662 0.6185662 0.6684657 0.6684657 0.8003843 0.8003843 0.8853124 0.8853124 0.9066576 0.9066576 1.1014108 1.1014108 1.1382796 1.1382796 1.2240602 1.2240602 1.2394015 1.2394015 1.5901192 1.5901192 1.6110391 1.6110391 1.6684317 1.6684317 1.8287537 1.8287537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46311 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249305 -5.7249305 -3.2488302 -3.2488302 -3.2392630 -3.2392630 -3.2138554 -3.2138554 -1.9851953 -1.9851953 -1.9848254 -1.9848254 -1.9825095 -1.9825095 -1.9798876 -1.9798876 -1.9790718 -1.9790718 -1.9786708 -1.9786708 -1.9769804 -1.9769804 -1.9755182 -1.9755182 -1.9744796 -1.9744796 -1.9730686 -1.9730686 -0.1577115 -0.1577115 -0.0188519 -0.0188519 0.1983582 0.1983582 0.2365385 0.2365385 0.4280885 0.4280885 0.4475588 0.4475588 0.5334460 0.5334460 0.5638004 0.5638004 0.6186080 0.6186080 0.6684905 0.6684905 0.8005213 0.8005213 0.8850726 0.8850726 0.9068004 0.9068004 1.1012678 1.1012678 1.1384696 1.1384696 1.2237544 1.2237544 1.2391400 1.2391400 1.5903782 1.5903782 1.6112855 1.6112855 1.6679823 1.6679823 1.8284721 1.8284721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46366 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249304 -5.7249304 -3.2488319 -3.2488319 -3.2392628 -3.2392628 -3.2138553 -3.2138553 -1.9851951 -1.9851951 -1.9848252 -1.9848252 -1.9825099 -1.9825099 -1.9798863 -1.9798863 -1.9790721 -1.9790721 -1.9786712 -1.9786712 -1.9769803 -1.9769803 -1.9755176 -1.9755176 -1.9744796 -1.9744796 -1.9730684 -1.9730684 -0.1575920 -0.1575920 -0.0186597 -0.0186597 0.1981769 0.1981769 0.2362983 0.2362983 0.4280543 0.4280543 0.4476168 0.4476168 0.5334582 0.5334582 0.5638164 0.5638164 0.6186493 0.6186493 0.6685150 0.6685150 0.8006571 0.8006571 0.8848353 0.8848353 0.9069413 0.9069413 1.1011271 1.1011271 1.1386585 1.1386585 1.2234513 1.2234513 1.2388820 1.2388820 1.5906368 1.5906368 1.6115290 1.6115290 1.6675360 1.6675360 1.8281938 1.8281938 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46421 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249302 -5.7249302 -3.2488335 -3.2488335 -3.2392627 -3.2392627 -3.2138551 -3.2138551 -1.9851949 -1.9851949 -1.9848249 -1.9848249 -1.9825103 -1.9825103 -1.9798850 -1.9798850 -1.9790724 -1.9790724 -1.9786716 -1.9786716 -1.9769801 -1.9769801 -1.9755170 -1.9755170 -1.9744795 -1.9744795 -1.9730682 -1.9730682 -0.1574741 -0.1574741 -0.0184701 -0.0184701 0.1979982 0.1979982 0.2360613 0.2360613 0.4280207 0.4280207 0.4476741 0.4476741 0.5334702 0.5334702 0.5638321 0.5638321 0.6186901 0.6186901 0.6685392 0.6685392 0.8007919 0.8007919 0.8846005 0.8846005 0.9070802 0.9070802 1.1009886 1.1009886 1.1388463 1.1388463 1.2231510 1.2231510 1.2386276 1.2386276 1.5908950 1.5908950 1.6117696 1.6117696 1.6670931 1.6670931 1.8279187 1.8279187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2713.839 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46476 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249301 -5.7249301 -3.2488351 -3.2488351 -3.2392625 -3.2392625 -3.2138550 -3.2138550 -1.9851948 -1.9851948 -1.9848247 -1.9848247 -1.9825106 -1.9825106 -1.9798837 -1.9798837 -1.9790727 -1.9790727 -1.9786720 -1.9786720 -1.9769800 -1.9769800 -1.9755164 -1.9755164 -1.9744795 -1.9744795 -1.9730680 -1.9730680 -0.1573578 -0.1573578 -0.0182829 -0.0182829 0.1978220 0.1978220 0.2358274 0.2358274 0.4279875 0.4279875 0.4477305 0.4477305 0.5334820 0.5334820 0.5638475 0.5638475 0.6187303 0.6187303 0.6685630 0.6685630 0.8009254 0.8009254 0.8843682 0.8843682 0.9072171 0.9072171 1.1008523 1.1008523 1.1390330 1.1390330 1.2228536 1.2228536 1.2383767 1.2383767 1.5911528 1.5911528 1.6120072 1.6120072 1.6666534 1.6666534 1.8276471 1.8276471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2894.762 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.46531 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249300 -5.7249300 -3.2488367 -3.2488367 -3.2392623 -3.2392623 -3.2138548 -3.2138548 -1.9851946 -1.9851946 -1.9848245 -1.9848245 -1.9825110 -1.9825110 -1.9798824 -1.9798824 -1.9790730 -1.9790730 -1.9786724 -1.9786724 -1.9769799 -1.9769799 -1.9755158 -1.9755158 -1.9744794 -1.9744794 -1.9730678 -1.9730678 -0.1572432 -0.1572432 -0.0180982 -0.0180982 0.1976484 0.1976484 0.2355966 0.2355966 0.4279549 0.4279549 0.4477862 0.4477862 0.5334936 0.5334936 0.5638627 0.5638627 0.6187700 0.6187700 0.6685865 0.6685865 0.8010579 0.8010579 0.8841385 0.8841385 0.9073521 0.9073521 1.1007182 1.1007182 1.1392184 1.1392184 1.2225592 1.2225592 1.2381294 1.2381294 1.5914101 1.5914101 1.6122418 1.6122418 1.6662172 1.6662172 1.8273788 1.8273788 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2894.762 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46586 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249299 -5.7249299 -3.2488383 -3.2488383 -3.2392621 -3.2392621 -3.2138547 -3.2138547 -1.9851944 -1.9851944 -1.9848242 -1.9848242 -1.9825113 -1.9825113 -1.9798812 -1.9798812 -1.9790733 -1.9790733 -1.9786727 -1.9786727 -1.9769798 -1.9769798 -1.9755153 -1.9755153 -1.9744794 -1.9744794 -1.9730677 -1.9730677 -0.1571303 -0.1571303 -0.0179161 -0.0179161 0.1974774 0.1974774 0.2353691 0.2353691 0.4279228 0.4279228 0.4478411 0.4478411 0.5335050 0.5335050 0.5638776 0.5638776 0.6188091 0.6188091 0.6686097 0.6686097 0.8011891 0.8011891 0.8839114 0.8839114 0.9074850 0.9074850 1.1005864 1.1005864 1.1394026 1.1394026 1.2222677 1.2222677 1.2378857 1.2378857 1.5916668 1.5916668 1.6124734 1.6124734 1.6657844 1.6657844 1.8271139 1.8271139 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46641 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249297 -5.7249297 -3.2488395 -3.2488395 -3.2392615 -3.2392615 -3.2138536 -3.2138536 -1.9851858 -1.9851858 -1.9848092 -1.9848092 -1.9825092 -1.9825092 -1.9798703 -1.9798703 -1.9790719 -1.9790719 -1.9786558 -1.9786558 -1.9769599 -1.9769599 -1.9755118 -1.9755118 -1.9744781 -1.9744781 -1.9730357 -1.9730357 -0.1570189 -0.1570189 -0.0177365 -0.0177365 0.1973091 0.1973091 0.2351448 0.2351448 0.4278930 0.4278930 0.4478965 0.4478965 0.5335174 0.5335174 0.5638971 0.5638971 0.6188504 0.6188504 0.6686358 0.6686358 0.8013232 0.8013232 0.8836893 0.8836893 0.9076177 0.9076177 1.1004580 1.1004580 1.1395857 1.1395857 1.2219808 1.2219808 1.2376472 1.2376472 1.5919248 1.5919248 1.6127032 1.6127032 1.6653556 1.6653556 1.8268554 1.8268554 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46696 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249296 -5.7249296 -3.2488410 -3.2488410 -3.2392613 -3.2392613 -3.2138534 -3.2138534 -1.9851856 -1.9851856 -1.9848090 -1.9848090 -1.9825095 -1.9825095 -1.9798691 -1.9798691 -1.9790721 -1.9790721 -1.9786561 -1.9786561 -1.9769598 -1.9769598 -1.9755112 -1.9755112 -1.9744781 -1.9744781 -1.9730356 -1.9730356 -0.1569094 -0.1569094 -0.0175594 -0.0175594 0.1971432 0.1971432 0.2349237 0.2349237 0.4278620 0.4278620 0.4479498 0.4479498 0.5335284 0.5335284 0.5639115 0.5639115 0.6188884 0.6188884 0.6686583 0.6686583 0.8014519 0.8014519 0.8834676 0.8834676 0.9077466 0.9077466 1.1003306 1.1003306 1.1397672 1.1397672 1.2216954 1.2216954 1.2374106 1.2374106 1.5921801 1.5921801 1.6129286 1.6129286 1.6649299 1.6649299 1.8265974 1.8265974 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46751 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249295 -5.7249295 -3.2488425 -3.2488425 -3.2392612 -3.2392612 -3.2138533 -3.2138533 -1.9851855 -1.9851855 -1.9848088 -1.9848088 -1.9825098 -1.9825098 -1.9798679 -1.9798679 -1.9790724 -1.9790724 -1.9786564 -1.9786564 -1.9769597 -1.9769597 -1.9755107 -1.9755107 -1.9744780 -1.9744780 -1.9730355 -1.9730355 -0.1568015 -0.1568015 -0.0173849 -0.0173849 0.1969799 0.1969799 0.2347058 0.2347058 0.4278314 0.4278314 0.4480023 0.4480023 0.5335393 0.5335393 0.5639257 0.5639257 0.6189259 0.6189259 0.6686804 0.6686804 0.8015793 0.8015793 0.8832485 0.8832485 0.9078735 0.9078735 1.1002054 1.1002054 1.1399473 1.1399473 1.2214131 1.2214131 1.2371777 1.2371777 1.5924346 1.5924346 1.6131510 1.6131510 1.6645079 1.6645079 1.8263430 1.8263430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46806 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249294 -5.7249294 -3.2488440 -3.2488440 -3.2392610 -3.2392610 -3.2138532 -3.2138532 -1.9851853 -1.9851853 -1.9848086 -1.9848086 -1.9825101 -1.9825101 -1.9798668 -1.9798668 -1.9790726 -1.9790726 -1.9786568 -1.9786568 -1.9769596 -1.9769596 -1.9755102 -1.9755102 -1.9744779 -1.9744779 -1.9730354 -1.9730354 -0.1566954 -0.1566954 -0.0172131 -0.0172131 0.1968192 0.1968192 0.2344912 0.2344912 0.4278014 0.4278014 0.4480540 0.4480540 0.5335499 0.5335499 0.5639396 0.5639396 0.6189628 0.6189628 0.6687023 0.6687023 0.8017054 0.8017054 0.8830323 0.8830323 0.9079984 0.9079984 1.1000824 1.1000824 1.1401260 1.1401260 1.2211340 1.2211340 1.2369485 1.2369485 1.5926882 1.5926882 1.6133702 1.6133702 1.6640896 1.6640896 1.8260922 1.8260922 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46861 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249293 -5.7249293 -3.2488454 -3.2488454 -3.2392609 -3.2392609 -3.2138530 -3.2138530 -1.9851851 -1.9851851 -1.9848084 -1.9848084 -1.9825104 -1.9825104 -1.9798657 -1.9798657 -1.9790729 -1.9790729 -1.9786571 -1.9786571 -1.9769595 -1.9769595 -1.9755096 -1.9755096 -1.9744779 -1.9744779 -1.9730353 -1.9730353 -0.1565909 -0.1565909 -0.0170438 -0.0170438 0.1966612 0.1966612 0.2342799 0.2342799 0.4277719 0.4277719 0.4481050 0.4481050 0.5335604 0.5335604 0.5639532 0.5639532 0.6189992 0.6189992 0.6687237 0.6687237 0.8018301 0.8018301 0.8828188 0.8828188 0.9081213 0.9081213 1.0999616 1.0999616 1.1403031 1.1403031 1.2208582 1.2208582 1.2367229 1.2367229 1.5929409 1.5929409 1.6135862 1.6135862 1.6636751 1.6636751 1.8258450 1.8258450 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46916 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249292 -5.7249292 -3.2488468 -3.2488468 -3.2392607 -3.2392607 -3.2138529 -3.2138529 -1.9851849 -1.9851849 -1.9848082 -1.9848082 -1.9825107 -1.9825107 -1.9798645 -1.9798645 -1.9790731 -1.9790731 -1.9786574 -1.9786574 -1.9769594 -1.9769594 -1.9755091 -1.9755091 -1.9744778 -1.9744778 -1.9730352 -1.9730352 -0.1564881 -0.1564881 -0.0168771 -0.0168771 0.1965057 0.1965057 0.2340719 0.2340719 0.4277429 0.4277429 0.4481551 0.4481551 0.5335707 0.5335707 0.5639667 0.5639667 0.6190350 0.6190350 0.6687449 0.6687449 0.8019534 0.8019534 0.8826082 0.8826082 0.9082422 0.9082422 1.0998431 1.0998431 1.1404786 1.1404786 1.2205856 1.2205856 1.2365009 1.2365009 1.5931925 1.5931925 1.6137991 1.6137991 1.6632646 1.6632646 1.8256013 1.8256013 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46971 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249290 -5.7249290 -3.2488482 -3.2488482 -3.2392606 -3.2392606 -3.2138528 -3.2138528 -1.9851847 -1.9851847 -1.9848080 -1.9848080 -1.9825110 -1.9825110 -1.9798635 -1.9798635 -1.9790733 -1.9790733 -1.9786577 -1.9786577 -1.9769593 -1.9769593 -1.9755086 -1.9755086 -1.9744778 -1.9744778 -1.9730350 -1.9730350 -0.1563871 -0.1563871 -0.0167131 -0.0167131 0.1963529 0.1963529 0.2338672 0.2338672 0.4277144 0.4277144 0.4482043 0.4482043 0.5335808 0.5335808 0.5639799 0.5639799 0.6190703 0.6190703 0.6687657 0.6687657 0.8020753 0.8020753 0.8824005 0.8824005 0.9083610 0.9083610 1.0997267 1.0997267 1.1406526 1.1406526 1.2203164 1.2203164 1.2362826 1.2362826 1.5934429 1.5934429 1.6140088 1.6140088 1.6628580 1.6628580 1.8253614 1.8253614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2666.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47026 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249289 -5.7249289 -3.2488496 -3.2488496 -3.2392604 -3.2392604 -3.2138526 -3.2138526 -1.9851846 -1.9851846 -1.9848078 -1.9848078 -1.9825113 -1.9825113 -1.9798624 -1.9798624 -1.9790736 -1.9790736 -1.9786580 -1.9786580 -1.9769592 -1.9769592 -1.9755081 -1.9755081 -1.9744777 -1.9744777 -1.9730349 -1.9730349 -0.1562877 -0.1562877 -0.0165518 -0.0165518 0.1962027 0.1962027 0.2336658 0.2336658 0.4276864 0.4276864 0.4482528 0.4482528 0.5335907 0.5335907 0.5639928 0.5639928 0.6191049 0.6191049 0.6687861 0.6687861 0.8021958 0.8021958 0.8821957 0.8821957 0.9084778 0.9084778 1.0996125 1.0996125 1.1408248 1.1408248 1.2200505 1.2200505 1.2360680 1.2360680 1.5936922 1.5936922 1.6142152 1.6142152 1.6624555 1.6624555 1.8251251 1.8251251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47081 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249288 -5.7249288 -3.2488509 -3.2488509 -3.2392603 -3.2392603 -3.2138525 -3.2138525 -1.9851844 -1.9851844 -1.9848076 -1.9848076 -1.9825116 -1.9825116 -1.9798613 -1.9798613 -1.9790738 -1.9790738 -1.9786583 -1.9786583 -1.9769591 -1.9769591 -1.9755077 -1.9755077 -1.9744777 -1.9744777 -1.9730348 -1.9730348 -0.1561901 -0.1561901 -0.0163931 -0.0163931 0.1960551 0.1960551 0.2334678 0.2334678 0.4276589 0.4276589 0.4483005 0.4483005 0.5336004 0.5336004 0.5640055 0.5640055 0.6191390 0.6191390 0.6688062 0.6688062 0.8023147 0.8023147 0.8819938 0.8819938 0.9085925 0.9085925 1.0995005 1.0995005 1.1409953 1.1409953 1.2197882 1.2197882 1.2358572 1.2358572 1.5939401 1.5939401 1.6144184 1.6144184 1.6620571 1.6620571 1.8248925 1.8248925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47137 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249287 -5.7249287 -3.2488523 -3.2488523 -3.2392601 -3.2392601 -3.2138524 -3.2138524 -1.9851842 -1.9851842 -1.9848074 -1.9848074 -1.9825119 -1.9825119 -1.9798603 -1.9798603 -1.9790740 -1.9790740 -1.9786586 -1.9786586 -1.9769590 -1.9769590 -1.9755072 -1.9755072 -1.9744776 -1.9744776 -1.9730347 -1.9730347 -0.1560942 -0.1560942 -0.0162370 -0.0162370 0.1959102 0.1959102 0.2332732 0.2332732 0.4276320 0.4276320 0.4483473 0.4483473 0.5336099 0.5336099 0.5640179 0.5640179 0.6191726 0.6191726 0.6688260 0.6688260 0.8024322 0.8024322 0.8817949 0.8817949 0.9087052 0.9087052 1.0993906 1.0993906 1.1411640 1.1411640 1.2195293 1.2195293 1.2356500 1.2356500 1.5941867 1.5941867 1.6146182 1.6146182 1.6616630 1.6616630 1.8246637 1.8246637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4000.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47192 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249286 -5.7249286 -3.2488536 -3.2488536 -3.2392600 -3.2392600 -3.2138523 -3.2138523 -1.9851841 -1.9851841 -1.9848072 -1.9848072 -1.9825121 -1.9825121 -1.9798593 -1.9798593 -1.9790742 -1.9790742 -1.9786589 -1.9786589 -1.9769589 -1.9769589 -1.9755067 -1.9755067 -1.9744776 -1.9744776 -1.9730346 -1.9730346 -0.1560001 -0.1560001 -0.0160837 -0.0160837 0.1957679 0.1957679 0.2330820 0.2330820 0.4276056 0.4276056 0.4483933 0.4483933 0.5336193 0.5336193 0.5640301 0.5640301 0.6192055 0.6192055 0.6688454 0.6688454 0.8025481 0.8025481 0.8815990 0.8815990 0.9088159 0.9088159 1.0992830 1.0992830 1.1413308 1.1413308 1.2192740 1.2192740 1.2354465 1.2354465 1.5944317 1.5944317 1.6148148 1.6148148 1.6612732 1.6612732 1.8244386 1.8244386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4000.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47247 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249285 -5.7249285 -3.2488548 -3.2488548 -3.2392598 -3.2392598 -3.2138522 -3.2138522 -1.9851839 -1.9851839 -1.9848070 -1.9848070 -1.9825124 -1.9825124 -1.9798583 -1.9798583 -1.9790744 -1.9790744 -1.9786592 -1.9786592 -1.9769588 -1.9769588 -1.9755062 -1.9755062 -1.9744775 -1.9744775 -1.9730345 -1.9730345 -0.1559076 -0.1559076 -0.0159331 -0.0159331 0.1956283 0.1956283 0.2328942 0.2328942 0.4275797 0.4275797 0.4484384 0.4484384 0.5336284 0.5336284 0.5640421 0.5640421 0.6192379 0.6192379 0.6688644 0.6688644 0.8026624 0.8026624 0.8814061 0.8814061 0.9089244 0.9089244 1.0991775 1.0991775 1.1414958 1.1414958 1.2190224 1.2190224 1.2352468 1.2352468 1.5946752 1.5946752 1.6150080 1.6150080 1.6608879 1.6608879 1.8242174 1.8242174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47302 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249284 -5.7249284 -3.2488561 -3.2488561 -3.2392597 -3.2392597 -3.2138521 -3.2138521 -1.9851837 -1.9851837 -1.9848068 -1.9848068 -1.9825126 -1.9825126 -1.9798573 -1.9798573 -1.9790746 -1.9790746 -1.9786595 -1.9786595 -1.9769587 -1.9769587 -1.9755058 -1.9755058 -1.9744775 -1.9744775 -1.9730343 -1.9730343 -0.1558170 -0.1558170 -0.0157852 -0.0157852 0.1954913 0.1954913 0.2327098 0.2327098 0.4275543 0.4275543 0.4484828 0.4484828 0.5336374 0.5336374 0.5640538 0.5640538 0.6192696 0.6192696 0.6688831 0.6688831 0.8027751 0.8027751 0.8812164 0.8812164 0.9090309 0.9090309 1.0990742 1.0990742 1.1416587 1.1416587 1.2187744 1.2187744 1.2350508 1.2350508 1.5949170 1.5949170 1.6151979 1.6151979 1.6605070 1.6605070 1.8240000 1.8240000 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47357 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249283 -5.7249283 -3.2488573 -3.2488573 -3.2392596 -3.2392596 -3.2138519 -3.2138519 -1.9851836 -1.9851836 -1.9848066 -1.9848066 -1.9825129 -1.9825129 -1.9798564 -1.9798564 -1.9790748 -1.9790748 -1.9786597 -1.9786597 -1.9769586 -1.9769586 -1.9755054 -1.9755054 -1.9744774 -1.9744774 -1.9730342 -1.9730342 -0.1557280 -0.1557280 -0.0156401 -0.0156401 0.1953570 0.1953570 0.2325288 0.2325288 0.4275294 0.4275294 0.4485263 0.4485263 0.5336462 0.5336462 0.5640652 0.5640652 0.6193008 0.6193008 0.6689015 0.6689015 0.8028862 0.8028862 0.8810298 0.8810298 0.9091354 0.9091354 1.0989731 1.0989731 1.1418197 1.1418197 1.2185302 1.2185302 1.2348586 1.2348586 1.5951570 1.5951570 1.6153843 1.6153843 1.6601308 1.6601308 1.8237865 1.8237865 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47412 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249282 -5.7249282 -3.2488585 -3.2488585 -3.2392594 -3.2392594 -3.2138518 -3.2138518 -1.9851834 -1.9851834 -1.9848064 -1.9848064 -1.9825131 -1.9825131 -1.9798555 -1.9798555 -1.9790750 -1.9790750 -1.9786600 -1.9786600 -1.9769585 -1.9769585 -1.9755049 -1.9755049 -1.9744774 -1.9744774 -1.9730341 -1.9730341 -0.1556409 -0.1556409 -0.0154977 -0.0154977 0.1952254 0.1952254 0.2323513 0.2323513 0.4275051 0.4275051 0.4485689 0.4485689 0.5336548 0.5336548 0.5640764 0.5640764 0.6193314 0.6193314 0.6689195 0.6689195 0.8029956 0.8029956 0.8808463 0.8808463 0.9092377 0.9092377 1.0988741 1.0988741 1.1419785 1.1419785 1.2182897 1.2182897 1.2346702 1.2346702 1.5953951 1.5953951 1.6155674 1.6155674 1.6597594 1.6597594 1.8235768 1.8235768 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47467 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249281 -5.7249281 -3.2488597 -3.2488597 -3.2392593 -3.2392593 -3.2138517 -3.2138517 -1.9851833 -1.9851833 -1.9848063 -1.9848063 -1.9825133 -1.9825133 -1.9798545 -1.9798545 -1.9790752 -1.9790752 -1.9786602 -1.9786602 -1.9769585 -1.9769585 -1.9755045 -1.9755045 -1.9744773 -1.9744773 -1.9730340 -1.9730340 -0.1555554 -0.1555554 -0.0153581 -0.0153581 0.1950965 0.1950965 0.2321773 0.2321773 0.4274813 0.4274813 0.4486107 0.4486107 0.5336632 0.5336632 0.5640874 0.5640874 0.6193614 0.6193614 0.6689371 0.6689371 0.8031033 0.8031033 0.8806661 0.8806661 0.9093380 0.9093380 1.0987773 1.0987773 1.1421352 1.1421352 1.2180532 1.2180532 1.2344856 1.2344856 1.5956312 1.5956312 1.6157470 1.6157470 1.6593927 1.6593927 1.8233711 1.8233711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47522 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249281 -5.7249281 -3.2488608 -3.2488608 -3.2392592 -3.2392592 -3.2138516 -3.2138516 -1.9851832 -1.9851832 -1.9848061 -1.9848061 -1.9825135 -1.9825135 -1.9798536 -1.9798536 -1.9790753 -1.9790753 -1.9786605 -1.9786605 -1.9769584 -1.9769584 -1.9755041 -1.9755041 -1.9744773 -1.9744773 -1.9730339 -1.9730339 -0.1554718 -0.1554718 -0.0152213 -0.0152213 0.1949702 0.1949702 0.2320068 0.2320068 0.4274579 0.4274579 0.4486516 0.4486516 0.5336714 0.5336714 0.5640981 0.5640981 0.6193908 0.6193908 0.6689544 0.6689544 0.8032093 0.8032093 0.8804891 0.8804891 0.9094362 0.9094362 1.0986826 1.0986826 1.1422897 1.1422897 1.2178205 1.2178205 1.2343047 1.2343047 1.5958651 1.5958651 1.6159231 1.6159231 1.6590311 1.6590311 1.8231694 1.8231694 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47577 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249280 -5.7249280 -3.2488619 -3.2488619 -3.2392591 -3.2392591 -3.2138515 -3.2138515 -1.9851830 -1.9851830 -1.9848059 -1.9848059 -1.9825137 -1.9825137 -1.9798528 -1.9798528 -1.9790755 -1.9790755 -1.9786607 -1.9786607 -1.9769583 -1.9769583 -1.9755037 -1.9755037 -1.9744772 -1.9744772 -1.9730338 -1.9730338 -0.1553899 -0.1553899 -0.0150873 -0.0150873 0.1948466 0.1948466 0.2318397 0.2318397 0.4274351 0.4274351 0.4486917 0.4486917 0.5336794 0.5336794 0.5641086 0.5641086 0.6194196 0.6194196 0.6689713 0.6689713 0.8033135 0.8033135 0.8803153 0.8803153 0.9095323 0.9095323 1.0985901 1.0985901 1.1424420 1.1424420 1.2175918 1.2175918 1.2341276 1.2341276 1.5960969 1.5960969 1.6160958 1.6160958 1.6586744 1.6586744 1.8229716 1.8229716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47632 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249279 -5.7249279 -3.2488630 -3.2488630 -3.2392589 -3.2392589 -3.2138514 -3.2138514 -1.9851829 -1.9851829 -1.9848057 -1.9848057 -1.9825140 -1.9825140 -1.9798519 -1.9798519 -1.9790757 -1.9790757 -1.9786610 -1.9786610 -1.9769582 -1.9769582 -1.9755032 -1.9755032 -1.9744771 -1.9744771 -1.9730337 -1.9730337 -0.1553098 -0.1553098 -0.0149560 -0.0149560 0.1947257 0.1947257 0.2316762 0.2316762 0.4274128 0.4274128 0.4487310 0.4487310 0.5336873 0.5336873 0.5641189 0.5641189 0.6194478 0.6194478 0.6689879 0.6689879 0.8034158 0.8034158 0.8801449 0.8801449 0.9096263 0.9096263 1.0984997 1.0984997 1.1425919 1.1425919 1.2173672 1.2173672 1.2339544 1.2339544 1.5963263 1.5963263 1.6162650 1.6162650 1.6583230 1.6583230 1.8227779 1.8227779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47687 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249278 -5.7249278 -3.2488641 -3.2488641 -3.2392588 -3.2392588 -3.2138513 -3.2138513 -1.9851828 -1.9851828 -1.9848056 -1.9848056 -1.9825142 -1.9825142 -1.9798511 -1.9798511 -1.9790758 -1.9790758 -1.9786612 -1.9786612 -1.9769581 -1.9769581 -1.9755029 -1.9755029 -1.9744771 -1.9744771 -1.9730335 -1.9730335 -0.1552314 -0.1552314 -0.0148276 -0.0148276 0.1946075 0.1946075 0.2315163 0.2315163 0.4273911 0.4273911 0.4487693 0.4487693 0.5336950 0.5336950 0.5641289 0.5641289 0.6194754 0.6194754 0.6690041 0.6690041 0.8035164 0.8035164 0.8799778 0.8799778 0.9097182 0.9097182 1.0984115 1.0984115 1.1427395 1.1427395 1.2171467 1.2171467 1.2337850 1.2337850 1.5965533 1.5965533 1.6164306 1.6164306 1.6579768 1.6579768 1.8225882 1.8225882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47742 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249277 -5.7249277 -3.2488651 -3.2488651 -3.2392587 -3.2392587 -3.2138512 -3.2138512 -1.9851826 -1.9851826 -1.9848054 -1.9848054 -1.9825143 -1.9825143 -1.9798503 -1.9798503 -1.9790760 -1.9790760 -1.9786614 -1.9786614 -1.9769580 -1.9769580 -1.9755025 -1.9755025 -1.9744770 -1.9744770 -1.9730334 -1.9730334 -0.1551549 -0.1551549 -0.0147021 -0.0147021 0.1944921 0.1944921 0.2313599 0.2313599 0.4273698 0.4273698 0.4488068 0.4488068 0.5337024 0.5337024 0.5641386 0.5641386 0.6195023 0.6195023 0.6690199 0.6690199 0.8036151 0.8036151 0.8798140 0.8798140 0.9098079 0.9098079 1.0983253 1.0983253 1.1428846 1.1428846 1.2169303 1.2169303 1.2336194 1.2336194 1.5967777 1.5967777 1.6165926 1.6165926 1.6576360 1.6576360 1.8224026 1.8224026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47797 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249276 -5.7249276 -3.2488659 -3.2488659 -3.2392580 -3.2392580 -3.2138505 -3.2138505 -1.9851769 -1.9851769 -1.9847940 -1.9847940 -1.9825128 -1.9825128 -1.9798432 -1.9798432 -1.9790754 -1.9790754 -1.9786454 -1.9786454 -1.9769548 -1.9769548 -1.9755019 -1.9755019 -1.9744766 -1.9744766 -1.9729904 -1.9729904 -0.1550800 -0.1550800 -0.0145792 -0.0145792 0.1943794 0.1943794 0.2312072 0.2312072 0.4273510 0.4273510 0.4488439 0.4488439 0.5337128 0.5337128 0.5641555 0.5641555 0.6195297 0.6195297 0.6690361 0.6690361 0.8037140 0.8037140 0.8796539 0.8796539 0.9098965 0.9098965 1.0982426 1.0982426 1.1430277 1.1430277 1.2167181 1.2167181 1.2334581 1.2334581 1.5969996 1.5969996 1.6167521 1.6167521 1.6573022 1.6573022 1.8222223 1.8222223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3930.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47852 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249275 -5.7249275 -3.2488669 -3.2488669 -3.2392579 -3.2392579 -3.2138504 -3.2138504 -1.9851768 -1.9851768 -1.9847938 -1.9847938 -1.9825130 -1.9825130 -1.9798424 -1.9798424 -1.9790756 -1.9790756 -1.9786456 -1.9786456 -1.9769547 -1.9769547 -1.9755015 -1.9755015 -1.9744765 -1.9744765 -1.9729903 -1.9729903 -0.1550071 -0.1550071 -0.0144593 -0.0144593 0.1942693 0.1942693 0.2310579 0.2310579 0.4273307 0.4273307 0.4488796 0.4488796 0.5337199 0.5337199 0.5641648 0.5641648 0.6195554 0.6195554 0.6690512 0.6690512 0.8038089 0.8038089 0.8794970 0.8794970 0.9099821 0.9099821 1.0981608 1.0981608 1.1431677 1.1431677 1.2165102 1.2165102 1.2333002 1.2333002 1.5972185 1.5972185 1.6169070 1.6169070 1.6569727 1.6569727 1.8220449 1.8220449 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47907 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249274 -5.7249274 -3.2488678 -3.2488678 -3.2392578 -3.2392578 -3.2138504 -3.2138504 -1.9851766 -1.9851766 -1.9847937 -1.9847937 -1.9825132 -1.9825132 -1.9798417 -1.9798417 -1.9790757 -1.9790757 -1.9786458 -1.9786458 -1.9769546 -1.9769546 -1.9755012 -1.9755012 -1.9744765 -1.9744765 -1.9729903 -1.9729903 -0.1549359 -0.1549359 -0.0143423 -0.0143423 0.1941620 0.1941620 0.2309122 0.2309122 0.4273110 0.4273110 0.4489146 0.4489146 0.5337268 0.5337268 0.5641738 0.5641738 0.6195805 0.6195805 0.6690659 0.6690659 0.8039018 0.8039018 0.8793436 0.8793436 0.9100656 0.9100656 1.0980811 1.0980811 1.1433052 1.1433052 1.2163067 1.2163067 1.2331462 1.2331462 1.5974343 1.5974343 1.6170582 1.6170582 1.6566489 1.6566489 1.8218716 1.8218716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47963 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249273 -5.7249273 -3.2488688 -3.2488688 -3.2392577 -3.2392577 -3.2138503 -3.2138503 -1.9851765 -1.9851765 -1.9847935 -1.9847935 -1.9825133 -1.9825133 -1.9798410 -1.9798410 -1.9790758 -1.9790758 -1.9786460 -1.9786460 -1.9769545 -1.9769545 -1.9755008 -1.9755008 -1.9744764 -1.9744764 -1.9729903 -1.9729903 -0.1548665 -0.1548665 -0.0142282 -0.0142282 0.1940574 0.1940574 0.2307702 0.2307702 0.4272918 0.4272918 0.4489486 0.4489486 0.5337336 0.5337336 0.5641826 0.5641826 0.6196050 0.6196050 0.6690803 0.6690803 0.8039927 0.8039927 0.8791937 0.8791937 0.9101469 0.9101469 1.0980035 1.0980035 1.1434399 1.1434399 1.2161075 1.2161075 1.2329961 1.2329961 1.5976471 1.5976471 1.6172058 1.6172058 1.6563310 1.6563310 1.8217025 1.8217025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48018 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249273 -5.7249273 -3.2488697 -3.2488697 -3.2392576 -3.2392576 -3.2138502 -3.2138502 -1.9851764 -1.9851764 -1.9847934 -1.9847934 -1.9825135 -1.9825135 -1.9798403 -1.9798403 -1.9790759 -1.9790759 -1.9786462 -1.9786462 -1.9769544 -1.9769544 -1.9755005 -1.9755005 -1.9744764 -1.9744764 -1.9729903 -1.9729903 -0.1547989 -0.1547989 -0.0141170 -0.0141170 0.1939555 0.1939555 0.2306317 0.2306317 0.4272731 0.4272731 0.4489817 0.4489817 0.5337402 0.5337402 0.5641912 0.5641912 0.6196289 0.6196289 0.6690943 0.6690943 0.8040817 0.8040817 0.8790474 0.8790474 0.9102261 0.9102261 1.0979280 1.0979280 1.1435720 1.1435720 1.2159128 1.2159128 1.2328498 1.2328498 1.5978567 1.5978567 1.6173498 1.6173498 1.6560191 1.6560191 1.8215376 1.8215376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48073 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249272 -5.7249272 -3.2488706 -3.2488706 -3.2392575 -3.2392575 -3.2138501 -3.2138501 -1.9851762 -1.9851762 -1.9847932 -1.9847932 -1.9825136 -1.9825136 -1.9798396 -1.9798396 -1.9790761 -1.9790761 -1.9786464 -1.9786464 -1.9769544 -1.9769544 -1.9755001 -1.9755001 -1.9744763 -1.9744763 -1.9729902 -1.9729902 -0.1547331 -0.1547331 -0.0140087 -0.0140087 0.1938564 0.1938564 0.2304969 0.2304969 0.4272550 0.4272550 0.4490140 0.4490140 0.5337465 0.5337465 0.5641995 0.5641995 0.6196521 0.6196521 0.6691079 0.6691079 0.8041686 0.8041686 0.8789046 0.8789046 0.9103032 0.9103032 1.0978546 1.0978546 1.1437012 1.1437012 1.2157225 1.2157225 1.2327075 1.2327075 1.5980629 1.5980629 1.6174900 1.6174900 1.6557134 1.6557134 1.8213769 1.8213769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48128 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249271 -5.7249271 -3.2488715 -3.2488715 -3.2392574 -3.2392574 -3.2138500 -3.2138500 -1.9851761 -1.9851761 -1.9847931 -1.9847931 -1.9825138 -1.9825138 -1.9798389 -1.9798389 -1.9790762 -1.9790762 -1.9786465 -1.9786465 -1.9769543 -1.9769543 -1.9754998 -1.9754998 -1.9744763 -1.9744763 -1.9729902 -1.9729902 -0.1546691 -0.1546691 -0.0139034 -0.0139034 0.1937600 0.1937600 0.2303658 0.2303658 0.4272373 0.4272373 0.4490454 0.4490454 0.5337528 0.5337528 0.5642076 0.5642076 0.6196748 0.6196748 0.6691212 0.6691212 0.8042534 0.8042534 0.8787654 0.8787654 0.9103782 0.9103782 1.0977834 1.0977834 1.1438276 1.1438276 1.2155369 1.2155369 1.2325690 1.2325690 1.5982656 1.5982656 1.6176266 1.6176266 1.6554141 1.6554141 1.8212205 1.8212205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48183 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249271 -5.7249271 -3.2488723 -3.2488723 -3.2392573 -3.2392573 -3.2138499 -3.2138499 -1.9851760 -1.9851760 -1.9847930 -1.9847930 -1.9825139 -1.9825139 -1.9798383 -1.9798383 -1.9790763 -1.9790763 -1.9786467 -1.9786467 -1.9769542 -1.9769542 -1.9754995 -1.9754995 -1.9744762 -1.9744762 -1.9729902 -1.9729902 -0.1546069 -0.1546069 -0.0138009 -0.0138009 0.1936663 0.1936663 0.2302383 0.2302383 0.4272202 0.4272202 0.4490759 0.4490759 0.5337588 0.5337588 0.5642154 0.5642154 0.6196967 0.6196967 0.6691340 0.6691340 0.8043361 0.8043361 0.8786299 0.8786299 0.9104510 0.9104510 1.0977142 1.0977142 1.1439511 1.1439511 1.2153559 1.2153559 1.2324345 1.2324345 1.5984647 1.5984647 1.6177594 1.6177594 1.6551212 1.6551212 1.8210683 1.8210683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48238 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249270 -5.7249270 -3.2488731 -3.2488731 -3.2392572 -3.2392572 -3.2138499 -3.2138499 -1.9851758 -1.9851758 -1.9847929 -1.9847929 -1.9825141 -1.9825141 -1.9798377 -1.9798377 -1.9790764 -1.9790764 -1.9786469 -1.9786469 -1.9769541 -1.9769541 -1.9754992 -1.9754992 -1.9744761 -1.9744761 -1.9729902 -1.9729902 -0.1545466 -0.1545466 -0.0137014 -0.0137014 0.1935754 0.1935754 0.2301144 0.2301144 0.4272035 0.4272035 0.4491056 0.4491056 0.5337646 0.5337646 0.5642230 0.5642230 0.6197181 0.6197181 0.6691466 0.6691466 0.8044167 0.8044167 0.8784981 0.8784981 0.9105217 0.9105217 1.0976472 1.0976472 1.1440716 1.1440716 1.2151795 1.2151795 1.2323039 1.2323039 1.5986600 1.5986600 1.6178885 1.6178885 1.6548349 1.6548349 1.8209204 1.8209204 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48293 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249269 -5.7249269 -3.2488739 -3.2488739 -3.2392571 -3.2392571 -3.2138498 -3.2138498 -1.9851757 -1.9851757 -1.9847927 -1.9847927 -1.9825142 -1.9825142 -1.9798371 -1.9798371 -1.9790765 -1.9790765 -1.9786470 -1.9786470 -1.9769541 -1.9769541 -1.9754989 -1.9754989 -1.9744761 -1.9744761 -1.9729901 -1.9729901 -0.1544881 -0.1544881 -0.0136049 -0.0136049 0.1934873 0.1934873 0.2299943 0.2299943 0.4271874 0.4271874 0.4491343 0.4491343 0.5337703 0.5337703 0.5642304 0.5642304 0.6197388 0.6197388 0.6691587 0.6691587 0.8044951 0.8044951 0.8783699 0.8783699 0.9105902 0.9105902 1.0975823 1.0975823 1.1441891 1.1441891 1.2150079 1.2150079 1.2321772 1.2321772 1.5988514 1.5988514 1.6180138 1.6180138 1.6545553 1.6545553 1.8207769 1.8207769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48348 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249269 -5.7249269 -3.2488747 -3.2488747 -3.2392570 -3.2392570 -3.2138497 -3.2138497 -1.9851756 -1.9851756 -1.9847926 -1.9847926 -1.9825143 -1.9825143 -1.9798365 -1.9798365 -1.9790765 -1.9790765 -1.9786472 -1.9786472 -1.9769540 -1.9769540 -1.9754986 -1.9754986 -1.9744760 -1.9744760 -1.9729901 -1.9729901 -0.1544314 -0.1544314 -0.0135113 -0.0135113 0.1934019 0.1934019 0.2298779 0.2298779 0.4271718 0.4271718 0.4491622 0.4491622 0.5337758 0.5337758 0.5642375 0.5642375 0.6197589 0.6197589 0.6691704 0.6691704 0.8045713 0.8045713 0.8782455 0.8782455 0.9106566 0.9106566 1.0975194 1.0975194 1.1443035 1.1443035 1.2148411 1.2148411 1.2320545 1.2320545 1.5990387 1.5990387 1.6181354 1.6181354 1.6542826 1.6542826 1.8206376 1.8206376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2794.951 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48403 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249268 -5.7249268 -3.2488754 -3.2488754 -3.2392569 -3.2392569 -3.2138497 -3.2138497 -1.9851755 -1.9851755 -1.9847925 -1.9847925 -1.9825144 -1.9825144 -1.9798359 -1.9798359 -1.9790766 -1.9790766 -1.9786473 -1.9786473 -1.9769539 -1.9769539 -1.9754983 -1.9754983 -1.9744760 -1.9744760 -1.9729901 -1.9729901 -0.1543765 -0.1543765 -0.0134206 -0.0134206 0.1933193 0.1933193 0.2297651 0.2297651 0.4271567 0.4271567 0.4491891 0.4491891 0.5337811 0.5337811 0.5642444 0.5642444 0.6197783 0.6197783 0.6691818 0.6691818 0.8046454 0.8046454 0.8781249 0.8781249 0.9107209 0.9107209 1.0974587 1.0974587 1.1444147 1.1444147 1.2146792 1.2146792 1.2319357 1.2319357 1.5992218 1.5992218 1.6182531 1.6182531 1.6540169 1.6540169 1.8205028 1.8205028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48458 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249268 -5.7249268 -3.2488761 -3.2488761 -3.2392569 -3.2392569 -3.2138496 -3.2138496 -1.9851754 -1.9851754 -1.9847924 -1.9847924 -1.9825145 -1.9825145 -1.9798354 -1.9798354 -1.9790767 -1.9790767 -1.9786474 -1.9786474 -1.9769538 -1.9769538 -1.9754980 -1.9754980 -1.9744759 -1.9744759 -1.9729901 -1.9729901 -0.1543234 -0.1543234 -0.0133330 -0.0133330 0.1932394 0.1932394 0.2296561 0.2296561 0.4271421 0.4271421 0.4492152 0.4492152 0.5337862 0.5337862 0.5642511 0.5642511 0.6197971 0.6197971 0.6691928 0.6691928 0.8047172 0.8047172 0.8780080 0.8780080 0.9107830 0.9107830 1.0974000 1.0974000 1.1445228 1.1445228 1.2145222 1.2145222 1.2318209 1.2318209 1.5994005 1.5994005 1.6183670 1.6183670 1.6537584 1.6537584 1.8203722 1.8203722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2794.951 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48513 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249267 -5.7249267 -3.2488768 -3.2488768 -3.2392568 -3.2392568 -3.2138495 -3.2138495 -1.9851753 -1.9851753 -1.9847923 -1.9847923 -1.9825146 -1.9825146 -1.9798348 -1.9798348 -1.9790768 -1.9790768 -1.9786476 -1.9786476 -1.9769538 -1.9769538 -1.9754977 -1.9754977 -1.9744759 -1.9744759 -1.9729900 -1.9729900 -0.1542722 -0.1542722 -0.0132483 -0.0132483 0.1931623 0.1931623 0.2295508 0.2295508 0.4271281 0.4271281 0.4492404 0.4492404 0.5337911 0.5337911 0.5642575 0.5642575 0.6198153 0.6198153 0.6692035 0.6692035 0.8047867 0.8047867 0.8778950 0.8778950 0.9108429 0.9108429 1.0973434 1.0973434 1.1446276 1.1446276 1.2143701 1.2143701 1.2317100 1.2317100 1.5995747 1.5995747 1.6184771 1.6184771 1.6535072 1.6535072 1.8202461 1.8202461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48568 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249267 -5.7249267 -3.2488779 -3.2488779 -3.2392570 -3.2392570 -3.2138496 -3.2138496 -1.9851990 -1.9851990 -1.9847925 -1.9847925 -1.9825533 -1.9825533 -1.9798385 -1.9798385 -1.9790927 -1.9790927 -1.9786482 -1.9786482 -1.9769555 -1.9769555 -1.9755183 -1.9755183 -1.9744759 -1.9744759 -1.9729950 -1.9729950 -0.1542229 -0.1542229 -0.0131667 -0.0131667 0.1930879 0.1930879 0.2294493 0.2294493 0.4271113 0.4271113 0.4492641 0.4492641 0.5337945 0.5337945 0.5642617 0.5642617 0.6198309 0.6198309 0.6692119 0.6692119 0.8048529 0.8048529 0.8777848 0.8777848 0.9108975 0.9108975 1.0972888 1.0972888 1.1447288 1.1447288 1.2142228 1.2142228 1.2316019 1.2316019 1.5997433 1.5997433 1.6185812 1.6185812 1.6532625 1.6532625 1.8201035 1.8201035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48623 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249266 -5.7249266 -3.2488785 -3.2488785 -3.2392569 -3.2392569 -3.2138496 -3.2138496 -1.9851989 -1.9851989 -1.9847924 -1.9847924 -1.9825534 -1.9825534 -1.9798380 -1.9798380 -1.9790928 -1.9790928 -1.9786483 -1.9786483 -1.9769554 -1.9769554 -1.9755181 -1.9755181 -1.9744759 -1.9744759 -1.9729950 -1.9729950 -0.1541754 -0.1541754 -0.0130881 -0.0130881 0.1930163 0.1930163 0.2293514 0.2293514 0.4270983 0.4270983 0.4492874 0.4492874 0.5337991 0.5337991 0.5642676 0.5642676 0.6198477 0.6198477 0.6692218 0.6692218 0.8049178 0.8049178 0.8776795 0.8776795 0.9109532 0.9109532 1.0972364 1.0972364 1.1448270 1.1448270 1.2140808 1.2140808 1.2314990 1.2314990 1.5999080 1.5999080 1.6186835 1.6186835 1.6530264 1.6530264 1.8199862 1.8199862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48678 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249266 -5.7249266 -3.2488791 -3.2488791 -3.2392568 -3.2392568 -3.2138495 -3.2138495 -1.9851988 -1.9851988 -1.9847923 -1.9847923 -1.9825536 -1.9825536 -1.9798376 -1.9798376 -1.9790929 -1.9790929 -1.9786484 -1.9786484 -1.9769553 -1.9769553 -1.9755179 -1.9755179 -1.9744758 -1.9744758 -1.9729950 -1.9729950 -0.1541297 -0.1541297 -0.0130125 -0.0130125 0.1929476 0.1929476 0.2292574 0.2292574 0.4270857 0.4270857 0.4493099 0.4493099 0.5338035 0.5338035 0.5642733 0.5642733 0.6198640 0.6198640 0.6692312 0.6692312 0.8049803 0.8049803 0.8775781 0.8775781 0.9110066 0.9110066 1.0971861 1.0971861 1.1449218 1.1449218 1.2139439 1.2139439 1.2314001 1.2314001 1.6000677 1.6000677 1.6187820 1.6187820 1.6527981 1.6527981 1.8198735 1.8198735 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48733 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249265 -5.7249265 -3.2488797 -3.2488797 -3.2392568 -3.2392568 -3.2138495 -3.2138495 -1.9851988 -1.9851988 -1.9847922 -1.9847922 -1.9825537 -1.9825537 -1.9798371 -1.9798371 -1.9790930 -1.9790930 -1.9786485 -1.9786485 -1.9769553 -1.9769553 -1.9755177 -1.9755177 -1.9744758 -1.9744758 -1.9729950 -1.9729950 -0.1540858 -0.1540858 -0.0129399 -0.0129399 0.1928816 0.1928816 0.2291671 0.2291671 0.4270737 0.4270737 0.4493315 0.4493315 0.5338077 0.5338077 0.5642788 0.5642788 0.6198795 0.6198795 0.6692404 0.6692404 0.8050405 0.8050405 0.8774806 0.8774806 0.9110579 0.9110579 1.0971379 1.0971379 1.1450132 1.1450132 1.2138122 1.2138122 1.2313051 1.2313051 1.6002224 1.6002224 1.6188765 1.6188765 1.6525777 1.6525777 1.8197651 1.8197651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48789 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249265 -5.7249265 -3.2488803 -3.2488803 -3.2392567 -3.2392567 -3.2138494 -3.2138494 -1.9851987 -1.9851987 -1.9847921 -1.9847921 -1.9825539 -1.9825539 -1.9798367 -1.9798367 -1.9790930 -1.9790930 -1.9786486 -1.9786486 -1.9769552 -1.9769552 -1.9755175 -1.9755175 -1.9744757 -1.9744757 -1.9729950 -1.9729950 -0.1540438 -0.1540438 -0.0128703 -0.0128703 0.1928184 0.1928184 0.2290806 0.2290806 0.4270622 0.4270622 0.4493521 0.4493521 0.5338117 0.5338117 0.5642841 0.5642841 0.6198944 0.6198944 0.6692491 0.6692491 0.8050984 0.8050984 0.8773871 0.8773871 0.9111071 0.9111071 1.0970917 1.0970917 1.1451010 1.1451010 1.2136857 1.2136857 1.2312141 1.2312141 1.6003718 1.6003718 1.6189671 1.6189671 1.6523654 1.6523654 1.8196613 1.8196613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48844 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249264 -5.7249264 -3.2488808 -3.2488808 -3.2392566 -3.2392566 -3.2138494 -3.2138494 -1.9851986 -1.9851986 -1.9847920 -1.9847920 -1.9825540 -1.9825540 -1.9798363 -1.9798363 -1.9790931 -1.9790931 -1.9786487 -1.9786487 -1.9769551 -1.9769551 -1.9755173 -1.9755173 -1.9744757 -1.9744757 -1.9729950 -1.9729950 -0.1540037 -0.1540037 -0.0128037 -0.0128037 0.1927580 0.1927580 0.2289979 0.2289979 0.4270512 0.4270512 0.4493719 0.4493719 0.5338156 0.5338156 0.5642891 0.5642891 0.6199087 0.6199087 0.6692574 0.6692574 0.8051538 0.8051538 0.8772976 0.8772976 0.9111540 0.9111540 1.0970476 1.0970476 1.1451853 1.1451853 1.2135644 1.2135644 1.2311272 1.2311272 1.6005158 1.6005158 1.6190538 1.6190538 1.6521613 1.6521613 1.8195619 1.8195619 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48899 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249264 -5.7249264 -3.2488814 -3.2488814 -3.2392566 -3.2392566 -3.2138493 -3.2138493 -1.9851986 -1.9851986 -1.9847919 -1.9847919 -1.9825541 -1.9825541 -1.9798359 -1.9798359 -1.9790932 -1.9790932 -1.9786488 -1.9786488 -1.9769551 -1.9769551 -1.9755171 -1.9755171 -1.9744756 -1.9744756 -1.9729949 -1.9729949 -0.1539654 -0.1539654 -0.0127402 -0.0127402 0.1927004 0.1927004 0.2289190 0.2289190 0.4270407 0.4270407 0.4493907 0.4493907 0.5338193 0.5338193 0.5642938 0.5642938 0.6199223 0.6199223 0.6692654 0.6692654 0.8052068 0.8052068 0.8772121 0.8772121 0.9111988 0.9111988 1.0970055 1.0970055 1.1452660 1.1452660 1.2134485 1.2134485 1.2310442 1.2310442 1.6006542 1.6006542 1.6191366 1.6191366 1.6519655 1.6519655 1.8194671 1.8194671 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48954 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249264 -5.7249264 -3.2488819 -3.2488819 -3.2392565 -3.2392565 -3.2138493 -3.2138493 -1.9851985 -1.9851985 -1.9847918 -1.9847918 -1.9825542 -1.9825542 -1.9798355 -1.9798355 -1.9790932 -1.9790932 -1.9786489 -1.9786489 -1.9769550 -1.9769550 -1.9755170 -1.9755170 -1.9744755 -1.9744755 -1.9729949 -1.9729949 -0.1539289 -0.1539289 -0.0126798 -0.0126798 0.1926455 0.1926455 0.2288438 0.2288438 0.4270307 0.4270307 0.4494086 0.4494086 0.5338228 0.5338228 0.5642984 0.5642984 0.6199353 0.6199353 0.6692729 0.6692729 0.8052573 0.8052573 0.8771306 0.8771306 0.9112415 0.9112415 1.0969655 1.0969655 1.1453431 1.1453431 1.2133379 1.2133379 1.2309653 1.2309653 1.6007869 1.6007869 1.6192154 1.6192154 1.6517783 1.6517783 1.8193768 1.8193768 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49009 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249263 -3.2488823 -3.2488823 -3.2392565 -3.2392565 -3.2138492 -3.2138492 -1.9851985 -1.9851985 -1.9847918 -1.9847918 -1.9825543 -1.9825543 -1.9798351 -1.9798351 -1.9790932 -1.9790932 -1.9786489 -1.9786489 -1.9769550 -1.9769550 -1.9755168 -1.9755168 -1.9744755 -1.9744755 -1.9729949 -1.9729949 -0.1538943 -0.1538943 -0.0126224 -0.0126224 0.1925935 0.1925935 0.2287725 0.2287725 0.4270213 0.4270213 0.4494257 0.4494257 0.5338261 0.5338261 0.5643027 0.5643027 0.6199476 0.6199476 0.6692801 0.6692801 0.8053054 0.8053054 0.8770531 0.8770531 0.9112819 0.9112819 1.0969276 1.0969276 1.1454164 1.1454164 1.2132328 1.2132328 1.2308904 1.2308904 1.6009138 1.6009138 1.6192902 1.6192902 1.6515996 1.6515996 1.8192911 1.8192911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49064 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249263 -3.2488828 -3.2488828 -3.2392564 -3.2392564 -3.2138492 -3.2138492 -1.9851984 -1.9851984 -1.9847917 -1.9847917 -1.9825544 -1.9825544 -1.9798348 -1.9798348 -1.9790933 -1.9790933 -1.9786490 -1.9786490 -1.9769549 -1.9769549 -1.9755167 -1.9755167 -1.9744754 -1.9744754 -1.9729949 -1.9729949 -0.1538616 -0.1538616 -0.0125681 -0.0125681 0.1925443 0.1925443 0.2287050 0.2287050 0.4270123 0.4270123 0.4494418 0.4494418 0.5338292 0.5338292 0.5643068 0.5643068 0.6199592 0.6199592 0.6692869 0.6692869 0.8053510 0.8053510 0.8769797 0.8769797 0.9113202 0.9113202 1.0968918 1.0968918 1.1454861 1.1454861 1.2131330 1.2131330 1.2308195 1.2308195 1.6010348 1.6010348 1.6193611 1.6193611 1.6514298 1.6514298 1.8192099 1.8192099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49119 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249263 -3.2488832 -3.2488832 -3.2392564 -3.2392564 -3.2138491 -3.2138491 -1.9851984 -1.9851984 -1.9847916 -1.9847916 -1.9825545 -1.9825545 -1.9798345 -1.9798345 -1.9790933 -1.9790933 -1.9786491 -1.9786491 -1.9769549 -1.9769549 -1.9755166 -1.9755166 -1.9744754 -1.9744754 -1.9729949 -1.9729949 -0.1538307 -0.1538307 -0.0125169 -0.0125169 0.1924978 0.1924978 0.2286413 0.2286413 0.4270039 0.4270039 0.4494570 0.4494570 0.5338322 0.5338322 0.5643106 0.5643106 0.6199702 0.6199702 0.6692933 0.6692933 0.8053940 0.8053940 0.8769104 0.8769104 0.9113563 0.9113563 1.0968580 1.0968580 1.1455520 1.1455520 1.2130388 1.2130388 1.2307526 1.2307526 1.6011496 1.6011496 1.6194279 1.6194279 1.6512689 1.6512689 1.8191333 1.8191333 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49174 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488836 -3.2488836 -3.2392563 -3.2392563 -3.2138491 -3.2138491 -1.9851983 -1.9851983 -1.9847916 -1.9847916 -1.9825546 -1.9825546 -1.9798342 -1.9798342 -1.9790933 -1.9790933 -1.9786491 -1.9786491 -1.9769548 -1.9769548 -1.9755164 -1.9755164 -1.9744753 -1.9744753 -1.9729949 -1.9729949 -0.1538017 -0.1538017 -0.0124687 -0.0124687 0.1924542 0.1924542 0.2285815 0.2285815 0.4269960 0.4269960 0.4494712 0.4494712 0.5338350 0.5338350 0.5643142 0.5643142 0.6199805 0.6199805 0.6692994 0.6692994 0.8054346 0.8054346 0.8768452 0.8768452 0.9113902 0.9113902 1.0968263 1.0968263 1.1456141 1.1456141 1.2129500 1.2129500 1.2306897 1.2306897 1.6012582 1.6012582 1.6194908 1.6194908 1.6511169 1.6511169 1.8190612 1.8190612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49229 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488839 -3.2488839 -3.2392563 -3.2392563 -3.2138491 -3.2138491 -1.9851983 -1.9851983 -1.9847915 -1.9847915 -1.9825547 -1.9825547 -1.9798339 -1.9798339 -1.9790934 -1.9790934 -1.9786492 -1.9786492 -1.9769548 -1.9769548 -1.9755163 -1.9755163 -1.9744753 -1.9744753 -1.9729949 -1.9729949 -0.1537746 -0.1537746 -0.0124236 -0.0124236 0.1924134 0.1924134 0.2285255 0.2285255 0.4269886 0.4269886 0.4494846 0.4494846 0.5338376 0.5338376 0.5643176 0.5643176 0.6199902 0.6199902 0.6693050 0.6693050 0.8054726 0.8054726 0.8767841 0.8767841 0.9114219 0.9114219 1.0967966 1.0967966 1.1456724 1.1456724 1.2128668 1.2128668 1.2306309 1.2306309 1.6013604 1.6013604 1.6195497 1.6195497 1.6509742 1.6509742 1.8189938 1.8189938 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49284 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488843 -3.2488843 -3.2392563 -3.2392563 -3.2138490 -3.2138490 -1.9851982 -1.9851982 -1.9847914 -1.9847914 -1.9825548 -1.9825548 -1.9798336 -1.9798336 -1.9790934 -1.9790934 -1.9786492 -1.9786492 -1.9769547 -1.9769547 -1.9755162 -1.9755162 -1.9744752 -1.9744752 -1.9729949 -1.9729949 -0.1537493 -0.1537493 -0.0123816 -0.0123816 0.1923754 0.1923754 0.2284733 0.2284733 0.4269817 0.4269817 0.4494971 0.4494971 0.5338400 0.5338400 0.5643207 0.5643207 0.6199992 0.6199992 0.6693103 0.6693103 0.8055081 0.8055081 0.8767272 0.8767272 0.9114515 0.9114515 1.0967690 1.0967690 1.1457268 1.1457268 1.2127892 1.2127892 1.2305761 1.2305761 1.6014561 1.6014561 1.6196045 1.6196045 1.6508407 1.6508407 1.8189310 1.8189310 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49339 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488846 -3.2488846 -3.2392562 -3.2392562 -3.2138490 -3.2138490 -1.9851982 -1.9851982 -1.9847914 -1.9847914 -1.9825548 -1.9825548 -1.9798334 -1.9798334 -1.9790934 -1.9790934 -1.9786493 -1.9786493 -1.9769547 -1.9769547 -1.9755161 -1.9755161 -1.9744752 -1.9744752 -1.9729949 -1.9729949 -0.1537258 -0.1537258 -0.0123427 -0.0123427 0.1923401 0.1923401 0.2284249 0.2284249 0.4269753 0.4269753 0.4495086 0.4495086 0.5338422 0.5338422 0.5643236 0.5643236 0.6200075 0.6200075 0.6693151 0.6693151 0.8055410 0.8055410 0.8766744 0.8766744 0.9114789 0.9114789 1.0967434 1.0967434 1.1457773 1.1457773 1.2127172 1.2127172 1.2305254 1.2305254 1.6015453 1.6015453 1.6196553 1.6196553 1.6507167 1.6507167 1.8188727 1.8188727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49394 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488849 -3.2488849 -3.2392562 -3.2392562 -3.2138490 -3.2138490 -1.9851981 -1.9851981 -1.9847913 -1.9847913 -1.9825549 -1.9825549 -1.9798332 -1.9798332 -1.9790934 -1.9790934 -1.9786493 -1.9786493 -1.9769546 -1.9769546 -1.9755160 -1.9755160 -1.9744751 -1.9744751 -1.9729949 -1.9729949 -0.1537043 -0.1537043 -0.0123069 -0.0123069 0.1923077 0.1923077 0.2283805 0.2283805 0.4269694 0.4269694 0.4495192 0.4495192 0.5338443 0.5338443 0.5643263 0.5643263 0.6200152 0.6200152 0.6693196 0.6693196 0.8055713 0.8055713 0.8766258 0.8766258 0.9115041 0.9115041 1.0967199 1.0967199 1.1458239 1.1458239 1.2126509 1.2126509 1.2304787 1.2304787 1.6016277 1.6016277 1.6197021 1.6197021 1.6506021 1.6506021 1.8188191 1.8188191 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49449 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488851 -3.2488851 -3.2392562 -3.2392562 -3.2138490 -3.2138490 -1.9851981 -1.9851981 -1.9847913 -1.9847913 -1.9825549 -1.9825549 -1.9798329 -1.9798329 -1.9790934 -1.9790934 -1.9786493 -1.9786493 -1.9769546 -1.9769546 -1.9755159 -1.9755159 -1.9744751 -1.9744751 -1.9729949 -1.9729949 -0.1536846 -0.1536846 -0.0122742 -0.0122742 0.1922782 0.1922782 0.2283398 0.2283398 0.4269640 0.4269640 0.4495289 0.4495289 0.5338462 0.5338462 0.5643287 0.5643287 0.6200222 0.6200222 0.6693237 0.6693237 0.8055990 0.8055990 0.8765814 0.8765814 0.9115271 0.9115271 1.0966984 1.0966984 1.1458665 1.1458665 1.2125902 1.2125902 1.2304361 1.2304361 1.6017033 1.6017033 1.6197448 1.6197448 1.6504971 1.6504971 1.8187702 1.8187702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49504 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488854 -3.2488854 -3.2392562 -3.2392562 -3.2138489 -3.2138489 -1.9851980 -1.9851980 -1.9847912 -1.9847912 -1.9825550 -1.9825550 -1.9798328 -1.9798328 -1.9790934 -1.9790934 -1.9786493 -1.9786493 -1.9769545 -1.9769545 -1.9755159 -1.9755159 -1.9744750 -1.9744750 -1.9729949 -1.9729949 -0.1536668 -0.1536668 -0.0122446 -0.0122446 0.1922514 0.1922514 0.2283031 0.2283031 0.4269592 0.4269592 0.4495377 0.4495377 0.5338479 0.5338479 0.5643309 0.5643309 0.6200286 0.6200286 0.6693274 0.6693274 0.8056241 0.8056241 0.8765411 0.8765411 0.9115479 0.9115479 1.0966790 1.0966790 1.1459052 1.1459052 1.2125353 1.2125353 1.2303975 1.2303975 1.6017720 1.6017720 1.6197835 1.6197835 1.6504018 1.6504018 1.8187258 1.8187258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49559 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488856 -3.2488856 -3.2392561 -3.2392561 -3.2138489 -3.2138489 -1.9851980 -1.9851980 -1.9847912 -1.9847912 -1.9825550 -1.9825550 -1.9798326 -1.9798326 -1.9790934 -1.9790934 -1.9786494 -1.9786494 -1.9769545 -1.9769545 -1.9755158 -1.9755158 -1.9744750 -1.9744750 -1.9729949 -1.9729949 -0.1536509 -0.1536509 -0.0122181 -0.0122181 0.1922274 0.1922274 0.2282701 0.2282701 0.4269548 0.4269548 0.4495455 0.4495455 0.5338494 0.5338494 0.5643329 0.5643329 0.6200343 0.6200343 0.6693307 0.6693307 0.8056466 0.8056466 0.8765051 0.8765051 0.9115665 0.9115665 1.0966616 1.0966616 1.1459398 1.1459398 1.2124860 1.2124860 1.2303630 1.2303630 1.6018338 1.6018338 1.6198182 1.6198182 1.6503164 1.6503164 1.8186862 1.8186862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49615 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488858 -3.2488858 -3.2392561 -3.2392561 -3.2138489 -3.2138489 -1.9851980 -1.9851980 -1.9847912 -1.9847912 -1.9825550 -1.9825550 -1.9798324 -1.9798324 -1.9790934 -1.9790934 -1.9786494 -1.9786494 -1.9769544 -1.9769544 -1.9755157 -1.9755157 -1.9744749 -1.9744749 -1.9729949 -1.9729949 -0.1536368 -0.1536368 -0.0121947 -0.0121947 0.1922063 0.1922063 0.2282411 0.2282411 0.4269510 0.4269510 0.4495524 0.4495524 0.5338508 0.5338508 0.5643347 0.5643347 0.6200393 0.6200393 0.6693337 0.6693337 0.8056665 0.8056665 0.8764733 0.8764733 0.9115829 0.9115829 1.0966463 1.0966463 1.1459704 1.1459704 1.2124425 1.2124425 1.2303325 1.2303325 1.6018884 1.6018884 1.6198487 1.6198487 1.6502407 1.6502407 1.8186511 1.8186511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4000.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49670 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488859 -3.2488859 -3.2392561 -3.2392561 -3.2138489 -3.2138489 -1.9851980 -1.9851980 -1.9847911 -1.9847911 -1.9825551 -1.9825551 -1.9798323 -1.9798323 -1.9790933 -1.9790933 -1.9786494 -1.9786494 -1.9769544 -1.9769544 -1.9755157 -1.9755157 -1.9744748 -1.9744748 -1.9729949 -1.9729949 -0.1536246 -0.1536246 -0.0121745 -0.0121745 0.1921880 0.1921880 0.2282159 0.2282159 0.4269477 0.4269477 0.4495584 0.4495584 0.5338520 0.5338520 0.5643362 0.5643362 0.6200436 0.6200436 0.6693362 0.6693362 0.8056837 0.8056837 0.8764457 0.8764457 0.9115972 0.9115972 1.0966330 1.0966330 1.1459970 1.1459970 1.2124048 1.2124048 1.2303061 1.2303061 1.6019360 1.6019360 1.6198752 1.6198752 1.6501751 1.6501751 1.8186208 1.8186208 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49725 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488861 -3.2488861 -3.2392561 -3.2392561 -3.2138489 -3.2138489 -1.9851979 -1.9851979 -1.9847911 -1.9847911 -1.9825551 -1.9825551 -1.9798322 -1.9798322 -1.9790933 -1.9790933 -1.9786494 -1.9786494 -1.9769543 -1.9769543 -1.9755156 -1.9755156 -1.9744748 -1.9744748 -1.9729949 -1.9729949 -0.1536143 -0.1536143 -0.0121573 -0.0121573 0.1921725 0.1921725 0.2281946 0.2281946 0.4269449 0.4269449 0.4495635 0.4495635 0.5338530 0.5338530 0.5643375 0.5643375 0.6200473 0.6200473 0.6693383 0.6693383 0.8056983 0.8056983 0.8764223 0.8764223 0.9116092 0.9116092 1.0966218 1.0966218 1.1460195 1.1460195 1.2123728 1.2123728 1.2302838 1.2302838 1.6019763 1.6019763 1.6198977 1.6198977 1.6501194 1.6501194 1.8185951 1.8185951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49780 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488862 -3.2488862 -3.2392561 -3.2392561 -3.2138489 -3.2138489 -1.9851979 -1.9851979 -1.9847911 -1.9847911 -1.9825551 -1.9825551 -1.9798321 -1.9798321 -1.9790933 -1.9790933 -1.9786494 -1.9786494 -1.9769543 -1.9769543 -1.9755156 -1.9755156 -1.9744747 -1.9744747 -1.9729949 -1.9729949 -0.1536059 -0.1536059 -0.0121433 -0.0121433 0.1921598 0.1921598 0.2281772 0.2281772 0.4269426 0.4269426 0.4495677 0.4495677 0.5338538 0.5338538 0.5643385 0.5643385 0.6200503 0.6200503 0.6693401 0.6693401 0.8057103 0.8057103 0.8764032 0.8764032 0.9116191 0.9116191 1.0966126 1.0966126 1.1460379 1.1460379 1.2123466 1.2123466 1.2302655 1.2302655 1.6020094 1.6020094 1.6199160 1.6199160 1.6500737 1.6500737 1.8185740 1.8185740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49835 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488852 -3.2488852 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851793 -1.9851793 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798089 -1.9798089 -1.9790510 -1.9790510 -1.9786298 -1.9786298 -1.9769427 -1.9769427 -1.9755149 -1.9755149 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535988 -0.1535988 -0.0121322 -0.0121322 0.1921503 0.1921503 0.2281637 0.2281637 0.4269435 0.4269435 0.4495717 0.4495717 0.5338615 0.5338615 0.5643415 0.5643415 0.6200579 0.6200579 0.6693460 0.6693460 0.8057196 0.8057196 0.8763889 0.8763889 0.9116291 0.9116291 1.0966055 1.0966055 1.1460527 1.1460527 1.2123266 1.2123266 1.2302533 1.2302533 1.6020365 1.6020365 1.6199308 1.6199308 1.6500385 1.6500385 1.8185581 1.8185581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49890 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488853 -3.2488853 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851792 -1.9851792 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798088 -1.9798088 -1.9790511 -1.9790511 -1.9786299 -1.9786299 -1.9769427 -1.9769427 -1.9755149 -1.9755149 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535941 -0.1535941 -0.0121244 -0.0121244 0.1921432 0.1921432 0.2281540 0.2281540 0.4269422 0.4269422 0.4495740 0.4495740 0.5338619 0.5338619 0.5643421 0.5643421 0.6200596 0.6200596 0.6693470 0.6693470 0.8057263 0.8057263 0.8763782 0.8763782 0.9116346 0.9116346 1.0966004 1.0966004 1.1460629 1.1460629 1.2123120 1.2123120 1.2302432 1.2302432 1.6020549 1.6020549 1.6199410 1.6199410 1.6500131 1.6500131 1.8185465 1.8185465 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49945 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488853 -3.2488853 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851792 -1.9851792 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798088 -1.9798088 -1.9790511 -1.9790511 -1.9786299 -1.9786299 -1.9769427 -1.9769427 -1.9755148 -1.9755148 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535913 -0.1535913 -0.0121198 -0.0121198 0.1921390 0.1921390 0.2281482 0.2281482 0.4269414 0.4269414 0.4495754 0.4495754 0.5338622 0.5338622 0.5643424 0.5643424 0.6200606 0.6200606 0.6693476 0.6693476 0.8057303 0.8057303 0.8763719 0.8763719 0.9116379 0.9116379 1.0965974 1.0965974 1.1460691 1.1460691 1.2123033 1.2123033 1.2302371 1.2302371 1.6020660 1.6020660 1.6199471 1.6199471 1.6499979 1.6499979 1.8185394 1.8185394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.50000 R MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488854 -3.2488854 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851792 -1.9851792 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798088 -1.9798088 -1.9790511 -1.9790511 -1.9786299 -1.9786299 -1.9769427 -1.9769427 -1.9755148 -1.9755148 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535904 -0.1535904 -0.0121182 -0.0121182 0.1921376 0.1921376 0.2281463 0.2281463 0.4269412 0.4269412 0.4495759 0.4495759 0.5338623 0.5338623 0.5643425 0.5643425 0.6200609 0.6200609 0.6693478 0.6693478 0.8057316 0.8057316 0.8763697 0.8763697 0.9116390 0.9116390 1.0965964 1.0965964 1.1460711 1.1460711 1.2123004 1.2123004 1.2302350 1.2302350 1.6020697 1.6020697 1.6199492 1.6199492 1.6499928 1.6499928 1.8185371 1.8185371 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49887 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488854 -3.2488854 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851792 -1.9851792 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798088 -1.9798088 -1.9790511 -1.9790511 -1.9786299 -1.9786299 -1.9769427 -1.9769427 -1.9755148 -1.9755148 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535905 -0.1535905 -0.0121181 -0.0121181 0.1921380 0.1921380 0.2281468 0.2281468 0.4269407 0.4269407 0.4495762 0.4495762 0.5338599 0.5338599 0.5643431 0.5643431 0.6200605 0.6200605 0.6693483 0.6693483 0.8057301 0.8057301 0.8763700 0.8763700 0.9116411 0.9116411 1.0965969 1.0965969 1.1460720 1.1460720 1.2122910 1.2122910 1.2302461 1.2302461 1.6020656 1.6020656 1.6199311 1.6199311 1.6500121 1.6500121 1.8185412 1.8185412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49775 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488854 -3.2488854 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851792 -1.9851792 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798088 -1.9798088 -1.9790511 -1.9790511 -1.9786299 -1.9786299 -1.9769427 -1.9769427 -1.9755148 -1.9755148 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535910 -0.1535910 -0.0121178 -0.0121178 0.1921391 0.1921391 0.2281482 0.2281482 0.4269395 0.4269395 0.4495774 0.4495774 0.5338528 0.5338528 0.5643450 0.5643450 0.6200593 0.6200593 0.6693498 0.6693498 0.8057256 0.8057256 0.8763708 0.8763708 0.9116473 0.9116473 1.0965987 1.0965987 1.1460748 1.1460748 1.2122628 1.2122628 1.2302792 1.2302792 1.6020533 1.6020533 1.6198771 1.6198771 1.6500699 1.6500699 1.8185536 1.8185536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49662 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488854 -3.2488854 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851792 -1.9851792 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798088 -1.9798088 -1.9790511 -1.9790511 -1.9786299 -1.9786299 -1.9769427 -1.9769427 -1.9755148 -1.9755148 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535918 -0.1535918 -0.0121173 -0.0121173 0.1921410 0.1921410 0.2281506 0.2281506 0.4269373 0.4269373 0.4495792 0.4495792 0.5338411 0.5338411 0.5643481 0.5643481 0.6200573 0.6200573 0.6693524 0.6693524 0.8057182 0.8057182 0.8763721 0.8763721 0.9116576 0.9116576 1.0966017 1.0966017 1.1460795 1.1460795 1.2122160 1.2122160 1.2303341 1.2303341 1.6020328 1.6020328 1.6197875 1.6197875 1.6501658 1.6501658 1.8185743 1.8185743 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49550 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851988 -1.9851988 -1.9847911 -1.9847911 -1.9825547 -1.9825547 -1.9798312 -1.9798312 -1.9790919 -1.9790919 -1.9786499 -1.9786499 -1.9769538 -1.9769538 -1.9755156 -1.9755156 -1.9744753 -1.9744753 -1.9729948 -1.9729948 -0.1535934 -0.1535934 -0.0121166 -0.0121166 0.1921434 0.1921434 0.2281539 0.2281539 0.4269317 0.4269317 0.4495809 0.4495809 0.5338176 0.5338176 0.5643504 0.5643504 0.6200492 0.6200492 0.6693513 0.6693513 0.8057078 0.8057078 0.8763735 0.8763735 0.9116697 0.9116697 1.0966057 1.0966057 1.1460856 1.1460856 1.2121507 1.2121507 1.2304085 1.2304085 1.6020029 1.6020029 1.6196626 1.6196626 1.6502989 1.6502989 1.8186027 1.8186027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49437 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851988 -1.9851988 -1.9847911 -1.9847911 -1.9825547 -1.9825547 -1.9798313 -1.9798313 -1.9790920 -1.9790920 -1.9786500 -1.9786500 -1.9769538 -1.9769538 -1.9755156 -1.9755156 -1.9744753 -1.9744753 -1.9729948 -1.9729948 -0.1535949 -0.1535949 -0.0121157 -0.0121157 0.1921468 0.1921468 0.2281582 0.2281582 0.4269278 0.4269278 0.4495843 0.4495843 0.5337964 0.5337964 0.5643561 0.5643561 0.6200455 0.6200455 0.6693558 0.6693558 0.8056944 0.8056944 0.8763759 0.8763759 0.9116882 0.9116882 1.0966111 1.0966111 1.1460939 1.1460939 1.2120680 1.2120680 1.2305059 1.2305059 1.6019660 1.6019660 1.6195042 1.6195042 1.6504687 1.6504687 1.8186399 1.8186399 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49324 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851989 -1.9851989 -1.9847911 -1.9847911 -1.9825547 -1.9825547 -1.9798313 -1.9798313 -1.9790921 -1.9790921 -1.9786500 -1.9786500 -1.9769538 -1.9769538 -1.9755156 -1.9755156 -1.9744753 -1.9744753 -1.9729948 -1.9729948 -0.1535967 -0.1535967 -0.0121145 -0.0121145 0.1921510 0.1921510 0.2281635 0.2281635 0.4269231 0.4269231 0.4495883 0.4495883 0.5337705 0.5337705 0.5643629 0.5643629 0.6200410 0.6200410 0.6693614 0.6693614 0.8056781 0.8056781 0.8763788 0.8763788 0.9117109 0.9117109 1.0966176 1.0966176 1.1461041 1.1461041 1.2119681 1.2119681 1.2306238 1.2306238 1.6019210 1.6019210 1.6193129 1.6193129 1.6506740 1.6506740 1.8186853 1.8186853 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49212 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851989 -1.9851989 -1.9847911 -1.9847911 -1.9825547 -1.9825547 -1.9798314 -1.9798314 -1.9790922 -1.9790922 -1.9786500 -1.9786500 -1.9769537 -1.9769537 -1.9755156 -1.9755156 -1.9744753 -1.9744753 -1.9729948 -1.9729948 -0.1535988 -0.1535988 -0.0121131 -0.0121131 0.1921560 0.1921560 0.2281698 0.2281698 0.4269175 0.4269175 0.4495931 0.4495931 0.5337399 0.5337399 0.5643710 0.5643710 0.6200357 0.6200357 0.6693680 0.6693680 0.8056588 0.8056588 0.8763823 0.8763823 0.9117377 0.9117377 1.0966253 1.0966253 1.1461161 1.1461161 1.2118516 1.2118516 1.2307614 1.2307614 1.6018679 1.6018679 1.6190901 1.6190901 1.6509133 1.6509133 1.8187389 1.8187389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49099 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851989 -1.9851989 -1.9847912 -1.9847912 -1.9825547 -1.9825547 -1.9798314 -1.9798314 -1.9790922 -1.9790922 -1.9786500 -1.9786500 -1.9769537 -1.9769537 -1.9755156 -1.9755156 -1.9744753 -1.9744753 -1.9729947 -1.9729947 -0.1536012 -0.1536012 -0.0121115 -0.0121115 0.1921617 0.1921617 0.2281771 0.2281771 0.4269110 0.4269110 0.4495985 0.4495985 0.5337047 0.5337047 0.5643803 0.5643803 0.6200296 0.6200296 0.6693756 0.6693756 0.8056365 0.8056365 0.8763864 0.8763864 0.9117685 0.9117685 1.0966342 1.0966342 1.1461299 1.1461299 1.2117195 1.2117195 1.2309181 1.2309181 1.6018065 1.6018065 1.6188371 1.6188371 1.6511854 1.6511854 1.8188007 1.8188007 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48986 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851990 -1.9851990 -1.9847912 -1.9847912 -1.9825547 -1.9825547 -1.9798315 -1.9798315 -1.9790923 -1.9790923 -1.9786500 -1.9786500 -1.9769537 -1.9769537 -1.9755156 -1.9755156 -1.9744754 -1.9744754 -1.9729947 -1.9729947 -0.1536040 -0.1536040 -0.0121097 -0.0121097 0.1921683 0.1921683 0.2281853 0.2281853 0.4269037 0.4269037 0.4496048 0.4496048 0.5336648 0.5336648 0.5643908 0.5643908 0.6200226 0.6200226 0.6693842 0.6693842 0.8056113 0.8056113 0.8763910 0.8763910 0.9118035 0.9118035 1.0966443 1.0966443 1.1461456 1.1461456 1.2115723 1.2115723 1.2310930 1.2310930 1.6017371 1.6017371 1.6185555 1.6185555 1.6514886 1.6514886 1.8188707 1.8188707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48874 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851990 -1.9851990 -1.9847912 -1.9847912 -1.9825547 -1.9825547 -1.9798315 -1.9798315 -1.9790924 -1.9790924 -1.9786500 -1.9786500 -1.9769537 -1.9769537 -1.9755156 -1.9755156 -1.9744754 -1.9744754 -1.9729947 -1.9729947 -0.1536071 -0.1536071 -0.0121077 -0.0121077 0.1921755 0.1921755 0.2281945 0.2281945 0.4268956 0.4268956 0.4496117 0.4496117 0.5336203 0.5336203 0.5644025 0.5644025 0.6200148 0.6200148 0.6693939 0.6693939 0.8055831 0.8055831 0.8763962 0.8763962 0.9118425 0.9118425 1.0966556 1.0966556 1.1461631 1.1461631 1.2114110 1.2114110 1.2312854 1.2312854 1.6016595 1.6016595 1.6182469 1.6182469 1.6518215 1.6518215 1.8189489 1.8189489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48761 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851991 -1.9851991 -1.9847912 -1.9847912 -1.9825547 -1.9825547 -1.9798315 -1.9798315 -1.9790925 -1.9790925 -1.9786500 -1.9786500 -1.9769537 -1.9769537 -1.9755156 -1.9755156 -1.9744754 -1.9744754 -1.9729946 -1.9729946 -0.1536105 -0.1536105 -0.0121055 -0.0121055 0.1921836 0.1921836 0.2282046 0.2282046 0.4268866 0.4268866 0.4496194 0.4496194 0.5335712 0.5335712 0.5644154 0.5644154 0.6200063 0.6200063 0.6694045 0.6694045 0.8055520 0.8055520 0.8764020 0.8764020 0.9118855 0.9118855 1.0966681 1.0966681 1.1461824 1.1461824 1.2112364 1.2112364 1.2314943 1.2314943 1.6015738 1.6015738 1.6179128 1.6179128 1.6521823 1.6521823 1.8190353 1.8190353 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48649 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851991 -1.9851991 -1.9847912 -1.9847912 -1.9825547 -1.9825547 -1.9798316 -1.9798316 -1.9790926 -1.9790926 -1.9786500 -1.9786500 -1.9769536 -1.9769536 -1.9755157 -1.9755157 -1.9744754 -1.9744754 -1.9729946 -1.9729946 -0.1536142 -0.1536142 -0.0121031 -0.0121031 0.1921924 0.1921924 0.2282157 0.2282157 0.4268767 0.4268767 0.4496278 0.4496278 0.5335174 0.5335174 0.5644294 0.5644294 0.6199969 0.6199969 0.6694161 0.6694161 0.8055180 0.8055180 0.8764084 0.8764084 0.9119325 0.9119325 1.0966817 1.0966817 1.1462036 1.1462036 1.2110493 1.2110493 1.2317190 1.2317190 1.6014800 1.6014800 1.6175549 1.6175549 1.6525696 1.6525696 1.8191297 1.8191297 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48536 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851991 -1.9851991 -1.9847913 -1.9847913 -1.9825547 -1.9825547 -1.9798316 -1.9798316 -1.9790927 -1.9790927 -1.9786500 -1.9786500 -1.9769536 -1.9769536 -1.9755157 -1.9755157 -1.9744755 -1.9744755 -1.9729945 -1.9729945 -0.1536183 -0.1536183 -0.0121004 -0.0121004 0.1922020 0.1922020 0.2282278 0.2282278 0.4268660 0.4268660 0.4496369 0.4496369 0.5334591 0.5334591 0.5644446 0.5644446 0.6199867 0.6199867 0.6694288 0.6694288 0.8054810 0.8054810 0.8764154 0.8764154 0.9119836 0.9119836 1.0966965 1.0966965 1.1462266 1.1462266 1.2108507 1.2108507 1.2319586 1.2319586 1.6013780 1.6013780 1.6171747 1.6171747 1.6529817 1.6529817 1.8192323 1.8192323 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48423 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851991 -1.9851991 -1.9847913 -1.9847913 -1.9825547 -1.9825547 -1.9798316 -1.9798316 -1.9790927 -1.9790927 -1.9786500 -1.9786500 -1.9769536 -1.9769536 -1.9755157 -1.9755157 -1.9744755 -1.9744755 -1.9729945 -1.9729945 -0.1536226 -0.1536226 -0.0120976 -0.0120976 0.1922124 0.1922124 0.2282408 0.2282408 0.4268545 0.4268545 0.4496467 0.4496467 0.5333962 0.5333962 0.5644609 0.5644609 0.6199757 0.6199757 0.6694424 0.6694424 0.8054411 0.8054411 0.8764230 0.8764230 0.9120386 0.9120386 1.0967125 1.0967125 1.1462513 1.1462513 1.2106413 1.2106413 1.2322123 1.2322123 1.6012681 1.6012681 1.6167739 1.6167739 1.6534170 1.6534170 1.8193430 1.8193430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48311 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847913 -1.9847913 -1.9825547 -1.9825547 -1.9798317 -1.9798317 -1.9790928 -1.9790928 -1.9786500 -1.9786500 -1.9769536 -1.9769536 -1.9755157 -1.9755157 -1.9744755 -1.9744755 -1.9729944 -1.9729944 -0.1536273 -0.1536273 -0.0120945 -0.0120945 0.1922235 0.1922235 0.2282548 0.2282548 0.4268421 0.4268421 0.4496572 0.4496572 0.5333288 0.5333288 0.5644783 0.5644783 0.6199639 0.6199639 0.6694570 0.6694570 0.8053983 0.8053983 0.8764313 0.8764313 0.9120976 0.9120976 1.0967297 1.0967297 1.1462779 1.1462779 1.2104220 1.2104220 1.2324791 1.2324791 1.6011500 1.6011500 1.6163538 1.6163538 1.6538742 1.6538742 1.8194617 1.8194617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48198 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847914 -1.9847914 -1.9825547 -1.9825547 -1.9798317 -1.9798317 -1.9790929 -1.9790929 -1.9786500 -1.9786500 -1.9769535 -1.9769535 -1.9755158 -1.9755158 -1.9744756 -1.9744756 -1.9729944 -1.9729944 -0.1536324 -0.1536324 -0.0120913 -0.0120913 0.1922354 0.1922354 0.2282698 0.2282698 0.4268289 0.4268289 0.4496684 0.4496684 0.5332569 0.5332569 0.5644968 0.5644968 0.6199513 0.6199513 0.6694726 0.6694726 0.8053526 0.8053526 0.8764402 0.8764402 0.9121605 0.9121605 1.0967481 1.0967481 1.1463063 1.1463063 1.2101936 1.2101936 1.2327585 1.2327585 1.6010239 1.6010239 1.6159160 1.6159160 1.6543517 1.6543517 1.8195884 1.8195884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48086 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847914 -1.9847914 -1.9825547 -1.9825547 -1.9798317 -1.9798317 -1.9790930 -1.9790930 -1.9786500 -1.9786500 -1.9769535 -1.9769535 -1.9755158 -1.9755158 -1.9744756 -1.9744756 -1.9729943 -1.9729943 -0.1536377 -0.1536377 -0.0120878 -0.0120878 0.1922480 0.1922480 0.2282857 0.2282857 0.4268148 0.4268148 0.4496804 0.4496804 0.5331805 0.5331805 0.5645163 0.5645163 0.6199379 0.6199379 0.6694892 0.6694892 0.8053040 0.8053040 0.8764498 0.8764498 0.9122272 0.9122272 1.0967677 1.0967677 1.1463364 1.1463364 1.2099568 1.2099568 1.2330496 1.2330496 1.6008898 1.6008898 1.6154618 1.6154618 1.6548482 1.6548482 1.8197231 1.8197231 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47973 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847914 -1.9847914 -1.9825547 -1.9825547 -1.9798317 -1.9798317 -1.9790931 -1.9790931 -1.9786500 -1.9786500 -1.9769535 -1.9769535 -1.9755158 -1.9755158 -1.9744757 -1.9744757 -1.9729942 -1.9729942 -0.1536434 -0.1536434 -0.0120841 -0.0120841 0.1922615 0.1922615 0.2283025 0.2283025 0.4268000 0.4268000 0.4496930 0.4496930 0.5330996 0.5330996 0.5645369 0.5645369 0.6199237 0.6199237 0.6695068 0.6695068 0.8052525 0.8052525 0.8764600 0.8764600 0.9122979 0.9122979 1.0967884 1.0967884 1.1463683 1.1463683 1.2097122 1.2097122 1.2333517 1.2333517 1.6007477 1.6007477 1.6149925 1.6149925 1.6553625 1.6553625 1.8198658 1.8198658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47860 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847915 -1.9847915 -1.9825547 -1.9825547 -1.9798317 -1.9798317 -1.9790932 -1.9790932 -1.9786500 -1.9786500 -1.9769534 -1.9769534 -1.9755159 -1.9755159 -1.9744757 -1.9744757 -1.9729942 -1.9729942 -0.1536493 -0.1536493 -0.0120802 -0.0120802 0.1922757 0.1922757 0.2283204 0.2283204 0.4267843 0.4267843 0.4497063 0.4497063 0.5330143 0.5330143 0.5645586 0.5645586 0.6199086 0.6199086 0.6695253 0.6695253 0.8051982 0.8051982 0.8764709 0.8764709 0.9123724 0.9123724 1.0968103 1.0968103 1.1464020 1.1464020 1.2094607 1.2094607 1.2336642 1.2336642 1.6005976 1.6005976 1.6145092 1.6145092 1.6558934 1.6558934 1.8200163 1.8200163 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47748 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847915 -1.9847915 -1.9825547 -1.9825547 -1.9798317 -1.9798317 -1.9790933 -1.9790933 -1.9786499 -1.9786499 -1.9769534 -1.9769534 -1.9755159 -1.9755159 -1.9744758 -1.9744758 -1.9729941 -1.9729941 -0.1536556 -0.1536556 -0.0120761 -0.0120761 0.1922906 0.1922906 0.2283392 0.2283392 0.4267678 0.4267678 0.4497203 0.4497203 0.5329246 0.5329246 0.5645812 0.5645812 0.6198928 0.6198928 0.6695449 0.6695449 0.8051410 0.8051410 0.8764826 0.8764826 0.9124507 0.9124507 1.0968334 1.0968334 1.1464374 1.1464374 1.2092028 1.2092028 1.2339865 1.2339865 1.6004395 1.6004395 1.6140132 1.6140132 1.6564397 1.6564397 1.8201748 1.8201748 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47635 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847916 -1.9847916 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790934 -1.9790934 -1.9786499 -1.9786499 -1.9769533 -1.9769533 -1.9755160 -1.9755160 -1.9744758 -1.9744758 -1.9729940 -1.9729940 -0.1536623 -0.1536623 -0.0120718 -0.0120718 0.1923064 0.1923064 0.2283589 0.2283589 0.4267504 0.4267504 0.4497350 0.4497350 0.5328305 0.5328305 0.5646048 0.5646048 0.6198762 0.6198762 0.6695653 0.6695653 0.8050809 0.8050809 0.8764950 0.8764950 0.9125327 0.9125327 1.0968577 1.0968577 1.1464746 1.1464746 1.2089392 1.2089392 1.2343179 1.2343179 1.6002735 1.6002735 1.6135055 1.6135055 1.6570004 1.6570004 1.8203410 1.8203410 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47523 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847916 -1.9847916 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790935 -1.9790935 -1.9786499 -1.9786499 -1.9769533 -1.9769533 -1.9755160 -1.9755160 -1.9744759 -1.9744759 -1.9729939 -1.9729939 -0.1536692 -0.1536692 -0.0120673 -0.0120673 0.1923229 0.1923229 0.2283796 0.2283796 0.4267323 0.4267323 0.4497504 0.4497504 0.5327321 0.5327321 0.5646294 0.5646294 0.6198588 0.6198588 0.6695868 0.6695868 0.8050181 0.8050181 0.8765081 0.8765081 0.9126185 0.9126185 1.0968832 1.0968832 1.1465134 1.1465134 1.2086703 1.2086703 1.2346579 1.2346579 1.6000995 1.6000995 1.6129869 1.6129869 1.6575746 1.6575746 1.8205151 1.8205151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47410 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847917 -1.9847917 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790936 -1.9790936 -1.9786499 -1.9786499 -1.9769533 -1.9769533 -1.9755160 -1.9755160 -1.9744759 -1.9744759 -1.9729939 -1.9729939 -0.1536765 -0.1536765 -0.0120626 -0.0120626 0.1923402 0.1923402 0.2284013 0.2284013 0.4267133 0.4267133 0.4497664 0.4497664 0.5326294 0.5326294 0.5646548 0.5646548 0.6198406 0.6198406 0.6696092 0.6696092 0.8049524 0.8049524 0.8765220 0.8765220 0.9127080 0.9127080 1.0969098 1.0969098 1.1465540 1.1465540 1.2083967 1.2083967 1.2350061 1.2350061 1.5999177 1.5999177 1.6124586 1.6124586 1.6581613 1.6581613 1.8206969 1.8206969 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47297 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847917 -1.9847917 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790937 -1.9790937 -1.9786499 -1.9786499 -1.9769532 -1.9769532 -1.9755161 -1.9755161 -1.9744760 -1.9744760 -1.9729938 -1.9729938 -0.1536841 -0.1536841 -0.0120576 -0.0120576 0.1923582 0.1923582 0.2284239 0.2284239 0.4266936 0.4266936 0.4497832 0.4497832 0.5325224 0.5325224 0.5646812 0.5646812 0.6198216 0.6198216 0.6696325 0.6696325 0.8048839 0.8048839 0.8765367 0.8765367 0.9128012 0.9128012 1.0969376 1.0969376 1.1465963 1.1465963 1.2081189 1.2081189 1.2353618 1.2353618 1.5997279 1.5997279 1.6119213 1.6119213 1.6587597 1.6587597 1.8208864 1.8208864 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47185 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847918 -1.9847918 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790938 -1.9790938 -1.9786499 -1.9786499 -1.9769532 -1.9769532 -1.9755161 -1.9755161 -1.9744761 -1.9744761 -1.9729937 -1.9729937 -0.1536920 -0.1536920 -0.0120525 -0.0120525 0.1923771 0.1923771 0.2284474 0.2284474 0.4266730 0.4266730 0.4498005 0.4498005 0.5324112 0.5324112 0.5647085 0.5647085 0.6198018 0.6198018 0.6696568 0.6696568 0.8048126 0.8048126 0.8765521 0.8765521 0.9128979 0.9128979 1.0969666 1.0969666 1.1466403 1.1466403 1.2078374 1.2078374 1.2357248 1.2357248 1.5995302 1.5995302 1.6113757 1.6113757 1.6593691 1.6593691 1.8210835 1.8210835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47072 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847918 -1.9847918 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790939 -1.9790939 -1.9786499 -1.9786499 -1.9769531 -1.9769531 -1.9755162 -1.9755162 -1.9744761 -1.9744761 -1.9729936 -1.9729936 -0.1537002 -0.1537002 -0.0120472 -0.0120472 0.1923967 0.1923967 0.2284719 0.2284719 0.4266517 0.4266517 0.4498186 0.4498186 0.5322958 0.5322958 0.5647365 0.5647365 0.6197812 0.6197812 0.6696821 0.6696821 0.8047385 0.8047385 0.8765685 0.8765685 0.9129983 0.9129983 1.0969968 1.0969968 1.1466859 1.1466859 1.2075525 1.2075525 1.2360946 1.2360946 1.5993247 1.5993247 1.6108227 1.6108227 1.6599888 1.6599888 1.8212883 1.8212883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46959 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847919 -1.9847919 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790940 -1.9790940 -1.9786499 -1.9786499 -1.9769531 -1.9769531 -1.9755162 -1.9755162 -1.9744762 -1.9744762 -1.9729935 -1.9729935 -0.1537087 -0.1537087 -0.0120416 -0.0120416 0.1924170 0.1924170 0.2284974 0.2284974 0.4266295 0.4266295 0.4498372 0.4498372 0.5321762 0.5321762 0.5647654 0.5647654 0.6197599 0.6197599 0.6697082 0.6697082 0.8046617 0.8046617 0.8765856 0.8765856 0.9131022 0.9131022 1.0970281 1.0970281 1.1467332 1.1467332 1.2072647 1.2072647 1.2364707 1.2364707 1.5991114 1.5991114 1.6102629 1.6102629 1.6606181 1.6606181 1.8215006 1.8215006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46847 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847919 -1.9847919 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790941 -1.9790941 -1.9786498 -1.9786498 -1.9769530 -1.9769530 -1.9755163 -1.9755163 -1.9744763 -1.9744763 -1.9729934 -1.9729934 -0.1537176 -0.1537176 -0.0120359 -0.0120359 0.1924382 0.1924382 0.2285238 0.2285238 0.4266066 0.4266066 0.4498566 0.4498566 0.5320525 0.5320525 0.5647951 0.5647951 0.6197377 0.6197377 0.6697353 0.6697353 0.8045822 0.8045822 0.8766036 0.8766036 0.9132096 0.9132096 1.0970607 1.0970607 1.1467822 1.1467822 1.2069744 1.2069744 1.2368530 1.2368530 1.5988902 1.5988902 1.6096969 1.6096969 1.6612564 1.6612564 1.8217204 1.8217204 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46734 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847920 -1.9847920 -1.9825546 -1.9825546 -1.9798317 -1.9798317 -1.9790942 -1.9790942 -1.9786498 -1.9786498 -1.9769530 -1.9769530 -1.9755163 -1.9755163 -1.9744763 -1.9744763 -1.9729933 -1.9729933 -0.1537267 -0.1537267 -0.0120299 -0.0120299 0.1924601 0.1924601 0.2285511 0.2285511 0.4265829 0.4265829 0.4498765 0.4498765 0.5319246 0.5319246 0.5648255 0.5648255 0.6197148 0.6197148 0.6697633 0.6697633 0.8044999 0.8044999 0.8766225 0.8766225 0.9133205 0.9133205 1.0970943 1.0970943 1.1468327 1.1468327 1.2066818 1.2066818 1.2372409 1.2372409 1.5986611 1.5986611 1.6091254 1.6091254 1.6619031 1.6619031 1.8219476 1.8219476 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46622 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847921 -1.9847921 -1.9825545 -1.9825545 -1.9798317 -1.9798317 -1.9790943 -1.9790943 -1.9786498 -1.9786498 -1.9769529 -1.9769529 -1.9755164 -1.9755164 -1.9744764 -1.9744764 -1.9729932 -1.9729932 -0.1537362 -0.1537362 -0.0120238 -0.0120238 0.1924828 0.1924828 0.2285794 0.2285794 0.4265585 0.4265585 0.4498971 0.4498971 0.5317928 0.5317928 0.5648567 0.5648567 0.6196911 0.6196911 0.6697922 0.6697922 0.8044149 0.8044149 0.8766424 0.8766424 0.9134347 0.9134347 1.0971292 1.0971292 1.1468848 1.1468848 1.2063873 1.2063873 1.2376344 1.2376344 1.5984243 1.5984243 1.6085488 1.6085488 1.6625579 1.6625579 1.8221822 1.8221822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46509 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847921 -1.9847921 -1.9825545 -1.9825545 -1.9798317 -1.9798317 -1.9790944 -1.9790944 -1.9786498 -1.9786498 -1.9769529 -1.9769529 -1.9755165 -1.9755165 -1.9744765 -1.9744765 -1.9729931 -1.9729931 -0.1537460 -0.1537460 -0.0120174 -0.0120174 0.1925063 0.1925063 0.2286087 0.2286087 0.4265333 0.4265333 0.4499183 0.4499183 0.5316569 0.5316569 0.5648885 0.5648885 0.6196666 0.6196666 0.6698221 0.6698221 0.8043273 0.8043273 0.8766631 0.8766631 0.9135524 0.9135524 1.0971652 1.0971652 1.1469386 1.1469386 1.2060912 1.2060912 1.2380330 1.2380330 1.5981796 1.5981796 1.6079678 1.6079678 1.6632201 1.6632201 1.8224241 1.8224241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46396 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847922 -1.9847922 -1.9825545 -1.9825545 -1.9798317 -1.9798317 -1.9790945 -1.9790945 -1.9786497 -1.9786497 -1.9769528 -1.9769528 -1.9755165 -1.9755165 -1.9744765 -1.9744765 -1.9729930 -1.9729930 -0.1537561 -0.1537561 -0.0120109 -0.0120109 0.1925306 0.1925306 0.2286388 0.2286388 0.4265073 0.4265073 0.4499402 0.4499402 0.5315170 0.5315170 0.5649211 0.5649211 0.6196414 0.6196414 0.6698528 0.6698528 0.8042369 0.8042369 0.8766848 0.8766848 0.9136733 0.9136733 1.0972025 1.0972025 1.1469939 1.1469939 1.2057937 1.2057937 1.2384365 1.2384365 1.5979271 1.5979271 1.6073826 1.6073826 1.6638894 1.6638894 1.8226734 1.8226734 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46284 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847923 -1.9847923 -1.9825545 -1.9825545 -1.9798317 -1.9798317 -1.9790946 -1.9790946 -1.9786497 -1.9786497 -1.9769527 -1.9769527 -1.9755166 -1.9755166 -1.9744766 -1.9744766 -1.9729928 -1.9729928 -0.1537665 -0.1537665 -0.0120041 -0.0120041 0.1925556 0.1925556 0.2286699 0.2286699 0.4264805 0.4264805 0.4499626 0.4499626 0.5313733 0.5313733 0.5649542 0.5649542 0.6196154 0.6196154 0.6698844 0.6698844 0.8041440 0.8041440 0.8767075 0.8767075 0.9137976 0.9137976 1.0972408 1.0972408 1.1470507 1.1470507 1.2054952 1.2054952 1.2388447 1.2388447 1.5976668 1.5976668 1.6067940 1.6067940 1.6645653 1.6645653 1.8229298 1.8229298 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46171 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392552 -3.2392552 -3.2138485 -3.2138485 -1.9851830 -1.9851830 -1.9847742 -1.9847742 -1.9825534 -1.9825534 -1.9798244 -1.9798244 -1.9790930 -1.9790930 -1.9786491 -1.9786491 -1.9769475 -1.9769475 -1.9755044 -1.9755044 -1.9744756 -1.9744756 -1.9729576 -1.9729576 -0.1537772 -0.1537772 -0.0119971 -0.0119971 0.1925815 0.1925815 0.2287026 0.2287026 0.4264533 0.4264533 0.4499891 0.4499891 0.5312257 0.5312257 0.5649912 0.5649912 0.6195886 0.6195886 0.6699214 0.6699214 0.8040520 0.8040520 0.8767312 0.8767312 0.9139252 0.9139252 1.0972805 1.0972805 1.1471092 1.1471092 1.2051967 1.2051967 1.2392580 1.2392580 1.5974053 1.5974053 1.6062022 1.6062022 1.6652505 1.6652505 1.8232006 1.8232006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46059 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392552 -3.2392552 -3.2138485 -3.2138485 -1.9851830 -1.9851830 -1.9847743 -1.9847743 -1.9825534 -1.9825534 -1.9798244 -1.9798244 -1.9790931 -1.9790931 -1.9786491 -1.9786491 -1.9769474 -1.9769474 -1.9755044 -1.9755044 -1.9744757 -1.9744757 -1.9729576 -1.9729576 -0.1537882 -0.1537882 -0.0119899 -0.0119899 0.1926081 0.1926081 0.2287355 0.2287355 0.4264250 0.4264250 0.4500127 0.4500127 0.5310742 0.5310742 0.5650255 0.5650255 0.6195611 0.6195611 0.6699548 0.6699548 0.8039538 0.8039538 0.8767559 0.8767559 0.9140559 0.9140559 1.0973212 1.0973212 1.1471691 1.1471691 1.2048967 1.2048967 1.2396749 1.2396749 1.5971292 1.5971292 1.6056076 1.6056076 1.6659387 1.6659387 1.8234713 1.8234713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45946 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392555 -3.2392555 -3.2138492 -3.2138492 -1.9851873 -1.9851873 -1.9847828 -1.9847828 -1.9825550 -1.9825550 -1.9798289 -1.9798289 -1.9790954 -1.9790954 -1.9786729 -1.9786729 -1.9769696 -1.9769696 -1.9755072 -1.9755072 -1.9744778 -1.9744778 -1.9729925 -1.9729925 -0.1537997 -0.1537997 -0.0119826 -0.0119826 0.1926354 0.1926354 0.2287694 0.2287694 0.4263943 0.4263943 0.4500362 0.4500362 0.5309187 0.5309187 0.5650568 0.5650568 0.6195315 0.6195315 0.6699875 0.6699875 0.8038502 0.8038502 0.8767807 0.8767807 0.9141875 0.9141875 1.0973623 1.0973623 1.1472297 1.1472297 1.2045961 1.2045961 1.2400938 1.2400938 1.5968429 1.5968429 1.6050099 1.6050099 1.6666321 1.6666321 1.8237444 1.8237444 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45833 0.50000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488870 -3.2488870 -3.2392564 -3.2392564 -3.2138501 -3.2138501 -1.9851985 -1.9851985 -1.9847990 -1.9847990 -1.9825581 -1.9825581 -1.9798375 -1.9798375 -1.9790962 -1.9790962 -1.9786803 -1.9786803 -1.9769705 -1.9769705 -1.9755077 -1.9755077 -1.9744780 -1.9744780 -1.9730326 -1.9730326 -0.1538114 -0.1538114 -0.0119752 -0.0119752 0.1926634 0.1926634 0.2288042 0.2288042 0.4263625 0.4263625 0.4500604 0.4500604 0.5307557 0.5307557 0.5650806 0.5650806 0.6195013 0.6195013 0.6700214 0.6700214 0.8037443 0.8037443 0.8768072 0.8768072 0.9143231 0.9143231 1.0974030 1.0974030 1.1472915 1.1472915 1.2042954 1.2042954 1.2405178 1.2405178 1.5965507 1.5965507 1.6044106 1.6044106 1.6673295 1.6673295 1.8240287 1.8240287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45721 0.50000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488871 -3.2488871 -3.2392564 -3.2392564 -3.2138501 -3.2138501 -1.9851985 -1.9851985 -1.9847991 -1.9847991 -1.9825582 -1.9825582 -1.9798375 -1.9798375 -1.9790964 -1.9790964 -1.9786803 -1.9786803 -1.9769705 -1.9769705 -1.9755077 -1.9755077 -1.9744781 -1.9744781 -1.9730327 -1.9730327 -0.1538234 -0.1538234 -0.0119675 -0.0119675 0.1926923 0.1926923 0.2288399 0.2288399 0.4263321 0.4263321 0.4500857 0.4500857 0.5305928 0.5305928 0.5651164 0.5651164 0.6194715 0.6194715 0.6700573 0.6700573 0.8036384 0.8036384 0.8768350 0.8768350 0.9144629 0.9144629 1.0974472 1.0974472 1.1473557 1.1473557 1.2039949 1.2039949 1.2409464 1.2409464 1.5962509 1.5962509 1.6038101 1.6038101 1.6680337 1.6680337 1.8243202 1.8243202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45608 0.50000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488871 -3.2488871 -3.2392564 -3.2392564 -3.2138501 -3.2138501 -1.9851985 -1.9851985 -1.9847993 -1.9847993 -1.9825582 -1.9825582 -1.9798375 -1.9798375 -1.9790965 -1.9790965 -1.9786803 -1.9786803 -1.9769704 -1.9769704 -1.9755078 -1.9755078 -1.9744782 -1.9744782 -1.9730328 -1.9730328 -0.1538357 -0.1538357 -0.0119595 -0.0119595 0.1927221 0.1927221 0.2288766 0.2288766 0.4263010 0.4263010 0.4501117 0.4501117 0.5304263 0.5304263 0.5651526 0.5651526 0.6194410 0.6194410 0.6700940 0.6700940 0.8035300 0.8035300 0.8768639 0.8768639 0.9146058 0.9146058 1.0974926 1.0974926 1.1474213 1.1474213 1.2036945 1.2036945 1.2413785 1.2413785 1.5959431 1.5959431 1.6032084 1.6032084 1.6687428 1.6687428 1.8246185 1.8246185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45495 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488867 -3.2488867 -3.2392562 -3.2392562 -3.2138499 -3.2138499 -1.9851796 -1.9851796 -1.9847976 -1.9847976 -1.9825196 -1.9825196 -1.9798325 -1.9798325 -1.9790817 -1.9790817 -1.9786793 -1.9786793 -1.9769692 -1.9769692 -1.9754896 -1.9754896 -1.9744782 -1.9744782 -1.9730293 -1.9730293 -0.1538482 -0.1538482 -0.0119513 -0.0119513 0.1927526 0.1927526 0.2289143 0.2289143 0.4262724 0.4262724 0.4501383 0.4501383 0.5302571 0.5302571 0.5651929 0.5651929 0.6194115 0.6194115 0.6701340 0.6701340 0.8034198 0.8034198 0.8768947 0.8768947 0.9147553 0.9147553 1.0975392 1.0975392 1.1474884 1.1474884 1.2033950 1.2033950 1.2418149 1.2418149 1.5956277 1.5956277 1.6026069 1.6026069 1.6694584 1.6694584 1.8249432 1.8249432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45383 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488867 -3.2488867 -3.2392562 -3.2392562 -3.2138499 -3.2138499 -1.9851796 -1.9851796 -1.9847977 -1.9847977 -1.9825196 -1.9825196 -1.9798326 -1.9798326 -1.9790819 -1.9790819 -1.9786793 -1.9786793 -1.9769692 -1.9769692 -1.9754896 -1.9754896 -1.9744783 -1.9744783 -1.9730293 -1.9730293 -0.1538611 -0.1538611 -0.0119430 -0.0119430 0.1927839 0.1927839 0.2289529 0.2289529 0.4262398 0.4262398 0.4501654 0.4501654 0.5300832 0.5300832 0.5652300 0.5652300 0.6193794 0.6193794 0.6701724 0.6701724 0.8033064 0.8033064 0.8769258 0.8769258 0.9149041 0.9149041 1.0975869 1.0975869 1.1475567 1.1475567 1.2030956 1.2030956 1.2422538 1.2422538 1.5953037 1.5953037 1.6020037 1.6020037 1.6701764 1.6701764 1.8252549 1.8252549 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45270 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488867 -3.2488867 -3.2392562 -3.2392562 -3.2138499 -3.2138499 -1.9851797 -1.9851797 -1.9847979 -1.9847979 -1.9825197 -1.9825197 -1.9798326 -1.9798326 -1.9790820 -1.9790820 -1.9786793 -1.9786793 -1.9769692 -1.9769692 -1.9754897 -1.9754897 -1.9744784 -1.9744784 -1.9730294 -1.9730294 -0.1538743 -0.1538743 -0.0119345 -0.0119345 0.1928160 0.1928160 0.2289923 0.2289923 0.4262066 0.4262066 0.4501929 0.4501929 0.5299058 0.5299058 0.5652674 0.5652674 0.6193466 0.6193466 0.6702116 0.6702116 0.8031905 0.8031905 0.8769582 0.8769582 0.9150556 0.9150556 1.0976358 1.0976358 1.1476262 1.1476262 1.2027968 1.2027968 1.2426959 1.2426959 1.5949715 1.5949715 1.6014004 1.6014004 1.6708987 1.6708987 1.8255732 1.8255732 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45158 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488867 -3.2488867 -3.2392562 -3.2392562 -3.2138499 -3.2138499 -1.9851797 -1.9851797 -1.9847980 -1.9847980 -1.9825197 -1.9825197 -1.9798325 -1.9798325 -1.9790822 -1.9790822 -1.9786792 -1.9786792 -1.9769691 -1.9769691 -1.9754898 -1.9754898 -1.9744785 -1.9744785 -1.9730294 -1.9730294 -0.1538879 -0.1538879 -0.0119258 -0.0119258 0.1928488 0.1928488 0.2290327 0.2290327 0.4261727 0.4261727 0.4502210 0.4502210 0.5297249 0.5297249 0.5653053 0.5653053 0.6193131 0.6193131 0.6702516 0.6702516 0.8030723 0.8030723 0.8769917 0.8769917 0.9152100 0.9152100 1.0976858 1.0976858 1.1476971 1.1476971 1.2024988 1.2024988 1.2431410 1.2431410 1.5946310 1.5946310 1.6007971 1.6007971 1.6716249 1.6716249 1.8258981 1.8258981 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45045 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392553 -3.2392553 -3.2138495 -3.2138495 -1.9851710 -1.9851710 -1.9847868 -1.9847868 -1.9825177 -1.9825177 -1.9798253 -1.9798253 -1.9790728 -1.9790728 -1.9786787 -1.9786787 -1.9769646 -1.9769646 -1.9754520 -1.9754520 -1.9744719 -1.9744719 -1.9730132 -1.9730132 -0.1539016 -0.1539016 -0.0119168 -0.0119168 0.1928825 0.1928825 0.2290746 0.2290746 0.4261382 0.4261382 0.4502512 0.4502512 0.5295405 0.5295405 0.5653483 0.5653483 0.6192790 0.6192790 0.6702988 0.6702988 0.8029531 0.8029531 0.8770264 0.8770264 0.9153671 0.9153671 1.0977370 1.0977370 1.1477695 1.1477695 1.2022022 1.2022022 1.2435892 1.2435892 1.5942825 1.5942825 1.6001947 1.6001947 1.6723602 1.6723602 1.8262360 1.8262360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44932 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392553 -3.2392553 -3.2138495 -3.2138495 -1.9851711 -1.9851711 -1.9847869 -1.9847869 -1.9825177 -1.9825177 -1.9798253 -1.9798253 -1.9790730 -1.9790730 -1.9786787 -1.9786787 -1.9769646 -1.9769646 -1.9754522 -1.9754522 -1.9744720 -1.9744720 -1.9730132 -1.9730132 -0.1539157 -0.1539157 -0.0119077 -0.0119077 0.1929169 0.1929169 0.2291169 0.2291169 0.4261030 0.4261030 0.4502803 0.4502803 0.5293527 0.5293527 0.5653868 0.5653868 0.6192440 0.6192440 0.6703403 0.6703403 0.8028301 0.8028301 0.8770623 0.8770623 0.9155269 0.9155269 1.0977893 1.0977893 1.1478428 1.1478428 1.2019063 1.2019063 1.2440402 1.2440402 1.5939250 1.5939250 1.5995928 1.5995928 1.6730939 1.6730939 1.8265737 1.8265737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44820 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392553 -3.2392553 -3.2138495 -3.2138495 -1.9851711 -1.9851711 -1.9847871 -1.9847871 -1.9825178 -1.9825178 -1.9798254 -1.9798254 -1.9790732 -1.9790732 -1.9786786 -1.9786786 -1.9769645 -1.9769645 -1.9754523 -1.9754523 -1.9744721 -1.9744721 -1.9730133 -1.9730133 -0.1539302 -0.1539302 -0.0118985 -0.0118985 0.1929521 0.1929521 0.2291600 0.2291600 0.4260670 0.4260670 0.4503099 0.4503099 0.5291614 0.5291614 0.5654254 0.5654254 0.6192083 0.6192083 0.6703827 0.6703827 0.8027047 0.8027047 0.8770995 0.8770995 0.9156893 0.9156893 1.0978428 1.0978428 1.1479173 1.1479173 1.2016116 1.2016116 1.2444939 1.2444939 1.5935587 1.5935587 1.5989921 1.5989921 1.6738311 1.6738311 1.8269177 1.8269177 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44707 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138495 -3.2138495 -1.9851712 -1.9851712 -1.9847873 -1.9847873 -1.9825178 -1.9825178 -1.9798254 -1.9798254 -1.9790734 -1.9790734 -1.9786786 -1.9786786 -1.9769645 -1.9769645 -1.9754525 -1.9754525 -1.9744722 -1.9744722 -1.9730133 -1.9730133 -0.1539449 -0.1539449 -0.0118890 -0.0118890 0.1929881 0.1929881 0.2292040 0.2292040 0.4260305 0.4260305 0.4503400 0.4503400 0.5289668 0.5289668 0.5654643 0.5654643 0.6191718 0.6191718 0.6704258 0.6704258 0.8025770 0.8025770 0.8771379 0.8771379 0.9158543 0.9158543 1.0978974 1.0978974 1.1479929 1.1479929 1.2013182 1.2013182 1.2449503 1.2449503 1.5931836 1.5931836 1.5983930 1.5983930 1.6745716 1.6745716 1.8272679 1.8272679 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44595 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138495 -3.2138495 -1.9851712 -1.9851712 -1.9847875 -1.9847875 -1.9825179 -1.9825179 -1.9798254 -1.9798254 -1.9790736 -1.9790736 -1.9786786 -1.9786786 -1.9769645 -1.9769645 -1.9754527 -1.9754527 -1.9744723 -1.9744723 -1.9730134 -1.9730134 -0.1539599 -0.1539599 -0.0118793 -0.0118793 0.1930249 0.1930249 0.2292490 0.2292490 0.4259932 0.4259932 0.4503706 0.4503706 0.5287688 0.5287688 0.5655035 0.5655035 0.6191346 0.6191346 0.6704697 0.6704697 0.8024470 0.8024470 0.8771776 0.8771776 0.9160219 0.9160219 1.0979532 1.0979532 1.1480697 1.1480697 1.2010264 1.2010264 1.2454093 1.2454093 1.5927994 1.5927994 1.5977958 1.5977958 1.6753154 1.6753154 1.8276242 1.8276242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44482 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851713 -1.9851713 -1.9847876 -1.9847876 -1.9825179 -1.9825179 -1.9798254 -1.9798254 -1.9790738 -1.9790738 -1.9786786 -1.9786786 -1.9769645 -1.9769645 -1.9754529 -1.9754529 -1.9744725 -1.9744725 -1.9730134 -1.9730134 -0.1539752 -0.1539752 -0.0118695 -0.0118695 0.1930625 0.1930625 0.2292948 0.2292948 0.4259554 0.4259554 0.4504017 0.4504017 0.5285676 0.5285676 0.5655428 0.5655428 0.6190967 0.6190967 0.6705143 0.6705143 0.8023147 0.8023147 0.8772186 0.8772186 0.9161919 0.9161919 1.0980101 1.0980101 1.1481474 1.1481474 1.2007361 1.2007361 1.2458708 1.2458708 1.5924059 1.5924059 1.5972010 1.5972010 1.6760623 1.6760623 1.8279866 1.8279866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44369 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851713 -1.9851713 -1.9847878 -1.9847878 -1.9825180 -1.9825180 -1.9798254 -1.9798254 -1.9790740 -1.9790740 -1.9786785 -1.9786785 -1.9769645 -1.9769645 -1.9754531 -1.9754531 -1.9744726 -1.9744726 -1.9730134 -1.9730134 -0.1539909 -0.1539909 -0.0118594 -0.0118594 0.1931009 0.1931009 0.2293415 0.2293415 0.4259169 0.4259169 0.4504332 0.4504332 0.5283631 0.5283631 0.5655822 0.5655822 0.6190580 0.6190580 0.6705597 0.6705597 0.8021801 0.8021801 0.8772608 0.8772608 0.9163643 0.9163643 1.0980681 1.0980681 1.1482263 1.1482263 1.2004475 1.2004475 1.2463348 1.2463348 1.5920030 1.5920030 1.5966089 1.5966089 1.6768122 1.6768122 1.8283550 1.8283550 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44257 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851714 -1.9851714 -1.9847880 -1.9847880 -1.9825181 -1.9825181 -1.9798254 -1.9798254 -1.9790742 -1.9790742 -1.9786785 -1.9786785 -1.9769645 -1.9769645 -1.9754533 -1.9754533 -1.9744727 -1.9744727 -1.9730134 -1.9730134 -0.1540068 -0.1540068 -0.0118492 -0.0118492 0.1931400 0.1931400 0.2293892 0.2293892 0.4258777 0.4258777 0.4504652 0.4504652 0.5281554 0.5281554 0.5656218 0.5656218 0.6190187 0.6190187 0.6706058 0.6706058 0.8020434 0.8020434 0.8773044 0.8773044 0.9165391 0.9165391 1.0981273 1.0981273 1.1483060 1.1483060 1.2001607 1.2001607 1.2468012 1.2468012 1.5915903 1.5915903 1.5960200 1.5960200 1.6775650 1.6775650 1.8287293 1.8287293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44144 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851714 -1.9851714 -1.9847882 -1.9847882 -1.9825181 -1.9825181 -1.9798254 -1.9798254 -1.9790745 -1.9790745 -1.9786785 -1.9786785 -1.9769644 -1.9769644 -1.9754535 -1.9754535 -1.9744728 -1.9744728 -1.9730134 -1.9730134 -0.1540230 -0.1540230 -0.0118388 -0.0118388 0.1931800 0.1931800 0.2294377 0.2294377 0.4258380 0.4258380 0.4504977 0.4504977 0.5279445 0.5279445 0.5656615 0.5656615 0.6189786 0.6189786 0.6706526 0.6706526 0.8019044 0.8019044 0.8773493 0.8773493 0.9167163 0.9167163 1.0981877 1.0981877 1.1483868 1.1483868 1.1998758 1.1998758 1.2472699 1.2472699 1.5911678 1.5911678 1.5954345 1.5954345 1.6783205 1.6783205 1.8291094 1.8291094 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44032 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851714 -1.9851714 -1.9847884 -1.9847884 -1.9825182 -1.9825182 -1.9798254 -1.9798254 -1.9790747 -1.9790747 -1.9786784 -1.9786784 -1.9769644 -1.9769644 -1.9754537 -1.9754537 -1.9744730 -1.9744730 -1.9730135 -1.9730135 -0.1540395 -0.1540395 -0.0118282 -0.0118282 0.1932208 0.1932208 0.2294871 0.2294871 0.4257976 0.4257976 0.4505306 0.4505306 0.5277305 0.5277305 0.5657012 0.5657012 0.6189378 0.6189378 0.6707001 0.6707001 0.8017633 0.8017633 0.8773956 0.8773956 0.9168957 0.9168957 1.0982492 1.0982492 1.1484684 1.1484684 1.1995930 1.1995930 1.2477408 1.2477408 1.5907351 1.5907351 1.5948530 1.5948530 1.6790787 1.6790787 1.8294953 1.8294953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43919 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851715 -1.9851715 -1.9847885 -1.9847885 -1.9825182 -1.9825182 -1.9798254 -1.9798254 -1.9790749 -1.9790749 -1.9786784 -1.9786784 -1.9769644 -1.9769644 -1.9754539 -1.9754539 -1.9744731 -1.9744731 -1.9730135 -1.9730135 -0.1540563 -0.1540563 -0.0118174 -0.0118174 0.1932623 0.1932623 0.2295375 0.2295375 0.4257567 0.4257567 0.4505639 0.4505639 0.5275135 0.5275135 0.5657411 0.5657411 0.6188963 0.6188963 0.6707483 0.6707483 0.8016200 0.8016200 0.8774432 0.8774432 0.9170774 0.9170774 1.0983118 1.0983118 1.1485509 1.1485509 1.1993123 1.1993123 1.2482140 1.2482140 1.5902921 1.5902921 1.5942756 1.5942756 1.6798396 1.6798396 1.8298868 1.8298868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43806 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851715 -1.9851715 -1.9847887 -1.9847887 -1.9825182 -1.9825182 -1.9798254 -1.9798254 -1.9790751 -1.9790751 -1.9786784 -1.9786784 -1.9769643 -1.9769643 -1.9754541 -1.9754541 -1.9744732 -1.9744732 -1.9730135 -1.9730135 -0.1540734 -0.1540734 -0.0118065 -0.0118065 0.1933046 0.1933046 0.2295887 0.2295887 0.4257151 0.4257151 0.4505976 0.4505976 0.5272933 0.5272933 0.5657809 0.5657809 0.6188542 0.6188542 0.6707972 0.6707972 0.8014746 0.8014746 0.8774923 0.8774923 0.9172612 0.9172612 1.0983756 1.0983756 1.1486341 1.1486341 1.1990338 1.1990338 1.2486892 1.2486892 1.5898386 1.5898386 1.5937028 1.5937028 1.6806029 1.6806029 1.8302838 1.8302838 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43694 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847889 -1.9847889 -1.9825183 -1.9825183 -1.9798254 -1.9798254 -1.9790753 -1.9790753 -1.9786783 -1.9786783 -1.9769643 -1.9769643 -1.9754543 -1.9754543 -1.9744734 -1.9744734 -1.9730135 -1.9730135 -0.1540908 -0.1540908 -0.0117953 -0.0117953 0.1933478 0.1933478 0.2296408 0.2296408 0.4256730 0.4256730 0.4506317 0.4506317 0.5270702 0.5270702 0.5658208 0.5658208 0.6188113 0.6188113 0.6708467 0.6708467 0.8013272 0.8013272 0.8775427 0.8775427 0.9174472 0.9174472 1.0984405 1.0984405 1.1487181 1.1487181 1.1987577 1.1987577 1.2491666 1.2491666 1.5893745 1.5893745 1.5931348 1.5931348 1.6813686 1.6813686 1.8306864 1.8306864 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43581 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847891 -1.9847891 -1.9825183 -1.9825183 -1.9798254 -1.9798254 -1.9790755 -1.9790755 -1.9786783 -1.9786783 -1.9769643 -1.9769643 -1.9754545 -1.9754545 -1.9744735 -1.9744735 -1.9730135 -1.9730135 -0.1541085 -0.1541085 -0.0117840 -0.0117840 0.1933917 0.1933917 0.2296937 0.2296937 0.4256303 0.4256303 0.4506662 0.4506662 0.5268441 0.5268441 0.5658606 0.5658606 0.6187677 0.6187677 0.6708969 0.6708969 0.8011777 0.8011777 0.8775945 0.8775945 0.9176352 0.9176352 1.0985065 1.0985065 1.1488029 1.1488029 1.1984840 1.1984840 1.2496461 1.2496461 1.5888998 1.5888998 1.5925717 1.5925717 1.6821367 1.6821367 1.8310943 1.8310943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43468 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847893 -1.9847893 -1.9825184 -1.9825184 -1.9798254 -1.9798254 -1.9790757 -1.9790757 -1.9786782 -1.9786782 -1.9769643 -1.9769643 -1.9754547 -1.9754547 -1.9744736 -1.9744736 -1.9730135 -1.9730135 -0.1541265 -0.1541265 -0.0117725 -0.0117725 0.1934365 0.1934365 0.2297476 0.2297476 0.4255870 0.4255870 0.4507011 0.4507011 0.5266151 0.5266151 0.5659004 0.5659004 0.6187234 0.6187234 0.6709478 0.6709478 0.8010262 0.8010262 0.8776477 0.8776477 0.9178253 0.9178253 1.0985737 1.0985737 1.1488882 1.1488882 1.1982128 1.1982128 1.2501275 1.2501275 1.5884145 1.5884145 1.5920137 1.5920137 1.6829070 1.6829070 1.8315076 1.8315076 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43356 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847895 -1.9847895 -1.9825184 -1.9825184 -1.9798253 -1.9798253 -1.9790759 -1.9790759 -1.9786782 -1.9786782 -1.9769642 -1.9769642 -1.9754550 -1.9754550 -1.9744738 -1.9744738 -1.9730135 -1.9730135 -0.1541448 -0.1541448 -0.0117608 -0.0117608 0.1934820 0.1934820 0.2298023 0.2298023 0.4255431 0.4255431 0.4507364 0.4507364 0.5263832 0.5263832 0.5659402 0.5659402 0.6186785 0.6186785 0.6709993 0.6709993 0.8008726 0.8008726 0.8777024 0.8777024 0.9180173 0.9180173 1.0986420 1.0986420 1.1489742 1.1489742 1.1979443 1.1979443 1.2506110 1.2506110 1.5879187 1.5879187 1.5914608 1.5914608 1.6836795 1.6836795 1.8319260 1.8319260 1.9997093 1.9997093 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43243 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847897 -1.9847897 -1.9825185 -1.9825185 -1.9798253 -1.9798253 -1.9790761 -1.9790761 -1.9786782 -1.9786782 -1.9769642 -1.9769642 -1.9754552 -1.9754552 -1.9744739 -1.9744739 -1.9730134 -1.9730134 -0.1541633 -0.1541633 -0.0117490 -0.0117490 0.1935283 0.1935283 0.2298579 0.2298579 0.4254987 0.4254987 0.4507721 0.4507721 0.5261484 0.5261484 0.5659798 0.5659798 0.6186329 0.6186329 0.6710515 0.6710515 0.8007172 0.8007172 0.8777585 0.8777585 0.9182113 0.9182113 1.0987115 1.0987115 1.1490607 1.1490607 1.1976785 1.1976785 1.2510963 1.2510963 1.5874126 1.5874126 1.5909130 1.5909130 1.6844542 1.6844542 1.8323496 1.8323496 1.9986925 1.9986925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43131 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847899 -1.9847899 -1.9825185 -1.9825185 -1.9798253 -1.9798253 -1.9790764 -1.9790764 -1.9786781 -1.9786781 -1.9769641 -1.9769641 -1.9754554 -1.9754554 -1.9744741 -1.9744741 -1.9730134 -1.9730134 -0.1541822 -0.1541822 -0.0117370 -0.0117370 0.1935755 0.1935755 0.2299144 0.2299144 0.4254538 0.4254538 0.4508081 0.4508081 0.5259108 0.5259108 0.5660194 0.5660194 0.6185866 0.6185866 0.6711042 0.6711042 0.8005597 0.8005597 0.8778160 0.8778160 0.9184071 0.9184071 1.0987821 1.0987821 1.1491477 1.1491477 1.1974156 1.1974156 1.2515835 1.2515835 1.5868965 1.5868965 1.5903700 1.5903700 1.6852309 1.6852309 1.8327783 1.8327783 1.9976686 1.9976686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43018 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847901 -1.9847901 -1.9825186 -1.9825186 -1.9798253 -1.9798253 -1.9790766 -1.9790766 -1.9786781 -1.9786781 -1.9769641 -1.9769641 -1.9754556 -1.9754556 -1.9744742 -1.9744742 -1.9730134 -1.9730134 -0.1542013 -0.1542013 -0.0117248 -0.0117248 0.1936234 0.1936234 0.2299717 0.2299717 0.4254083 0.4254083 0.4508444 0.4508444 0.5256704 0.5256704 0.5660589 0.5660589 0.6185396 0.6185396 0.6711576 0.6711576 0.8004004 0.8004004 0.8778750 0.8778750 0.9186048 0.9186048 1.0988538 1.0988538 1.1492351 1.1492351 1.1971555 1.1971555 1.2520726 1.2520726 1.5863708 1.5863708 1.5898315 1.5898315 1.6860097 1.6860097 1.8332119 1.8332119 1.9966378 1.9966378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42905 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847903 -1.9847903 -1.9825186 -1.9825186 -1.9798252 -1.9798252 -1.9790768 -1.9790768 -1.9786780 -1.9786780 -1.9769641 -1.9769641 -1.9754558 -1.9754558 -1.9744744 -1.9744744 -1.9730134 -1.9730134 -0.1542207 -0.1542207 -0.0117124 -0.0117124 0.1936722 0.1936722 0.2300299 0.2300299 0.4253623 0.4253623 0.4508811 0.4508811 0.5254272 0.5254272 0.5660982 0.5660982 0.6184919 0.6184919 0.6712115 0.6712115 0.8002392 0.8002392 0.8779355 0.8779355 0.9188043 0.9188043 1.0989266 1.0989266 1.1493229 1.1493229 1.1968985 1.1968985 1.2525635 1.2525635 1.5858359 1.5858359 1.5892973 1.5892973 1.6867903 1.6867903 1.8336504 1.8336504 1.9956002 1.9956002 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42793 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847905 -1.9847905 -1.9825187 -1.9825187 -1.9798252 -1.9798252 -1.9790770 -1.9790770 -1.9786780 -1.9786780 -1.9769640 -1.9769640 -1.9754561 -1.9754561 -1.9744745 -1.9744745 -1.9730134 -1.9730134 -0.1542404 -0.1542404 -0.0116999 -0.0116999 0.1937217 0.1937217 0.2300889 0.2300889 0.4253157 0.4253157 0.4509182 0.4509182 0.5251814 0.5251814 0.5661373 0.5661373 0.6184436 0.6184436 0.6712661 0.6712661 0.8000762 0.8000762 0.8779974 0.8779974 0.9190054 0.9190054 1.0990005 1.0990005 1.1494110 1.1494110 1.1966447 1.1966447 1.2530562 1.2530562 1.5852925 1.5852925 1.5887669 1.5887669 1.6875729 1.6875729 1.8340936 1.8340936 1.9945562 1.9945562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42680 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847908 -1.9847908 -1.9825187 -1.9825187 -1.9798252 -1.9798252 -1.9790772 -1.9790772 -1.9786779 -1.9786779 -1.9769640 -1.9769640 -1.9754563 -1.9754563 -1.9744747 -1.9744747 -1.9730133 -1.9730133 -0.1542604 -0.1542604 -0.0116872 -0.0116872 0.1937721 0.1937721 0.2301488 0.2301488 0.4252687 0.4252687 0.4509555 0.4509555 0.5249329 0.5249329 0.5661763 0.5661763 0.6183946 0.6183946 0.6713212 0.6713212 0.7999113 0.7999113 0.8780609 0.8780609 0.9192083 0.9192083 1.0990756 1.0990756 1.1494993 1.1494993 1.1963940 1.1963940 1.2535506 1.2535506 1.5847410 1.5847410 1.5882399 1.5882399 1.6883574 1.6883574 1.8345415 1.8345415 1.9935058 1.9935058 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42568 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847910 -1.9847910 -1.9825187 -1.9825187 -1.9798251 -1.9798251 -1.9790774 -1.9790774 -1.9786779 -1.9786779 -1.9769639 -1.9769639 -1.9754565 -1.9754565 -1.9744748 -1.9744748 -1.9730133 -1.9730133 -0.1542806 -0.1542806 -0.0116743 -0.0116743 0.1938232 0.1938232 0.2302096 0.2302096 0.4252211 0.4252211 0.4509931 0.4509931 0.5246817 0.5246817 0.5662151 0.5662151 0.6183449 0.6183449 0.6713769 0.6713769 0.7997446 0.7997446 0.8781258 0.8781258 0.9194128 0.9194128 1.0991518 1.0991518 1.1495878 1.1495878 1.1961466 1.1961466 1.2540467 1.2540467 1.5841821 1.5841821 1.5877157 1.5877157 1.6891436 1.6891436 1.8349940 1.8349940 1.9924494 1.9924494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42455 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847912 -1.9847912 -1.9825188 -1.9825188 -1.9798251 -1.9798251 -1.9790777 -1.9790777 -1.9786778 -1.9786778 -1.9769639 -1.9769639 -1.9754567 -1.9754567 -1.9744750 -1.9744750 -1.9730133 -1.9730133 -0.1543011 -0.1543011 -0.0116613 -0.0116613 0.1938752 0.1938752 0.2302712 0.2302712 0.4251730 0.4251730 0.4510311 0.4510311 0.5244279 0.5244279 0.5662537 0.5662537 0.6182946 0.6182946 0.6714332 0.6714332 0.7995762 0.7995762 0.8781922 0.8781922 0.9196189 0.9196189 1.0992291 1.0992291 1.1496764 1.1496764 1.1959027 1.1959027 1.2545445 1.2545445 1.5836164 1.5836164 1.5871939 1.5871939 1.6899316 1.6899316 1.8354510 1.8354510 1.9913871 1.9913871 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42342 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847914 -1.9847914 -1.9825188 -1.9825188 -1.9798250 -1.9798250 -1.9790779 -1.9790779 -1.9786778 -1.9786778 -1.9769638 -1.9769638 -1.9754570 -1.9754570 -1.9744752 -1.9744752 -1.9730132 -1.9730132 -0.1543219 -0.1543219 -0.0116481 -0.0116481 0.1939280 0.1939280 0.2303336 0.2303336 0.4251244 0.4251244 0.4510693 0.4510693 0.5241716 0.5241716 0.5662920 0.5662920 0.6182436 0.6182436 0.6714900 0.6714900 0.7994061 0.7994061 0.8782602 0.8782602 0.9198265 0.9198265 1.0993075 1.0993075 1.1497651 1.1497651 1.1956623 1.1956623 1.2550440 1.2550440 1.5830444 1.5830444 1.5866739 1.5866739 1.6907213 1.6907213 1.8359124 1.8359124 1.9903190 1.9903190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42230 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847916 -1.9847916 -1.9825188 -1.9825188 -1.9798250 -1.9798250 -1.9790781 -1.9790781 -1.9786777 -1.9786777 -1.9769638 -1.9769638 -1.9754572 -1.9754572 -1.9744753 -1.9744753 -1.9730132 -1.9730132 -0.1543430 -0.1543430 -0.0116347 -0.0116347 0.1939816 0.1939816 0.2303969 0.2303969 0.4250754 0.4250754 0.4511078 0.4511078 0.5239127 0.5239127 0.5663301 0.5663301 0.6181920 0.6181920 0.6715473 0.6715473 0.7992343 0.7992343 0.8783296 0.8783296 0.9200356 0.9200356 1.0993871 1.0993871 1.1498537 1.1498537 1.1954255 1.1954255 1.2555452 1.2555452 1.5824669 1.5824669 1.5861553 1.5861553 1.6915126 1.6915126 1.8363781 1.8363781 1.9892454 1.9892454 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42117 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847919 -1.9847919 -1.9825189 -1.9825189 -1.9798249 -1.9798249 -1.9790783 -1.9790783 -1.9786777 -1.9786777 -1.9769637 -1.9769637 -1.9754574 -1.9754574 -1.9744755 -1.9744755 -1.9730131 -1.9730131 -0.1543644 -0.1543644 -0.0116212 -0.0116212 0.1940360 0.1940360 0.2304611 0.2304611 0.4250258 0.4250258 0.4511465 0.4511465 0.5236513 0.5236513 0.5663680 0.5663680 0.6181397 0.6181397 0.6716051 0.6716051 0.7990608 0.7990608 0.8784006 0.8784006 0.9202462 0.9202462 1.0994677 1.0994677 1.1499422 1.1499422 1.1951924 1.1951924 1.2560479 1.2560479 1.5818843 1.5818843 1.5856376 1.5856376 1.6923056 1.6923056 1.8368479 1.8368479 1.9881665 1.9881665 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42005 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847921 -1.9847921 -1.9825189 -1.9825189 -1.9798249 -1.9798249 -1.9790786 -1.9790786 -1.9786776 -1.9786776 -1.9769637 -1.9769637 -1.9754577 -1.9754577 -1.9744757 -1.9744757 -1.9730131 -1.9730131 -0.1543860 -0.1543860 -0.0116075 -0.0116075 0.1940912 0.1940912 0.2305260 0.2305260 0.4249758 0.4249758 0.4511855 0.4511855 0.5233875 0.5233875 0.5664056 0.5664056 0.6180868 0.6180868 0.6716635 0.6716635 0.7988857 0.7988857 0.8784731 0.8784731 0.9204582 0.9204582 1.0995495 1.0995495 1.1500305 1.1500305 1.1949631 1.1949631 1.2565523 1.2565523 1.5812972 1.5812972 1.5851203 1.5851203 1.6931001 1.6931001 1.8373219 1.8373219 1.9870823 1.9870823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41892 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847923 -1.9847923 -1.9825190 -1.9825190 -1.9798248 -1.9798248 -1.9790788 -1.9790788 -1.9786776 -1.9786776 -1.9769636 -1.9769636 -1.9754579 -1.9754579 -1.9744758 -1.9744758 -1.9730130 -1.9730130 -0.1544079 -0.1544079 -0.0115937 -0.0115937 0.1941472 0.1941472 0.2305918 0.2305918 0.4249254 0.4249254 0.4512248 0.4512248 0.5231212 0.5231212 0.5664429 0.5664429 0.6180332 0.6180332 0.6717223 0.6717223 0.7987090 0.7987090 0.8785471 0.8785471 0.9206715 0.9206715 1.0996324 1.0996324 1.1501186 1.1501186 1.1947377 1.1947377 1.2570582 1.2570582 1.5807061 1.5807061 1.5846032 1.5846032 1.6938962 1.6938962 1.8377999 1.8377999 1.9859932 1.9859932 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41779 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847925 -1.9847925 -1.9825190 -1.9825190 -1.9798248 -1.9798248 -1.9790790 -1.9790790 -1.9786775 -1.9786775 -1.9769635 -1.9769635 -1.9754581 -1.9754581 -1.9744760 -1.9744760 -1.9730130 -1.9730130 -0.1544301 -0.1544301 -0.0115797 -0.0115797 0.1942041 0.1942041 0.2306585 0.2306585 0.4248744 0.4248744 0.4512643 0.4512643 0.5228526 0.5228526 0.5664799 0.5664799 0.6179790 0.6179790 0.6717817 0.6717817 0.7985307 0.7985307 0.8786226 0.8786226 0.9208861 0.9208861 1.0997164 1.0997164 1.1502063 1.1502063 1.1945164 1.1945164 1.2575656 1.2575656 1.5801114 1.5801114 1.5840857 1.5840857 1.6946938 1.6946938 1.8382818 1.8382818 1.9848993 1.9848993 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41667 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847928 -1.9847928 -1.9825190 -1.9825190 -1.9798247 -1.9798247 -1.9790792 -1.9790792 -1.9786774 -1.9786774 -1.9769635 -1.9769635 -1.9754584 -1.9754584 -1.9744762 -1.9744762 -1.9730129 -1.9730129 -0.1544525 -0.1544525 -0.0115655 -0.0115655 0.1942618 0.1942618 0.2307259 0.2307259 0.4248231 0.4248231 0.4513040 0.4513040 0.5225815 0.5225815 0.5665165 0.5665165 0.6179241 0.6179241 0.6718415 0.6718415 0.7983509 0.7983509 0.8786997 0.8786997 0.9211020 0.9211020 1.0998014 1.0998014 1.1502936 1.1502936 1.1942991 1.1942991 1.2580746 1.2580746 1.5795135 1.5795135 1.5835677 1.5835677 1.6954928 1.6954928 1.8387675 1.8387675 1.9838006 1.9838006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41554 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847930 -1.9847930 -1.9825191 -1.9825191 -1.9798247 -1.9798247 -1.9790795 -1.9790795 -1.9786774 -1.9786774 -1.9769634 -1.9769634 -1.9754586 -1.9754586 -1.9744764 -1.9744764 -1.9730128 -1.9730128 -0.1544752 -0.1544752 -0.0115512 -0.0115512 0.1943202 0.1943202 0.2307942 0.2307942 0.4247712 0.4247712 0.4513439 0.4513439 0.5223082 0.5223082 0.5665529 0.5665529 0.6178687 0.6178687 0.6719018 0.6719018 0.7981696 0.7981696 0.8787783 0.8787783 0.9213191 0.9213191 1.0998876 1.0998876 1.1503805 1.1503805 1.1940861 1.1940861 1.2585850 1.2585850 1.5789129 1.5789129 1.5830487 1.5830487 1.6962933 1.6962933 1.8392569 1.8392569 1.9826974 1.9826974 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41441 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847933 -1.9847933 -1.9825191 -1.9825191 -1.9798246 -1.9798246 -1.9790797 -1.9790797 -1.9786773 -1.9786773 -1.9769634 -1.9769634 -1.9754589 -1.9754589 -1.9744765 -1.9744765 -1.9730128 -1.9730128 -0.1544982 -0.1544982 -0.0115367 -0.0115367 0.1943795 0.1943795 0.2308633 0.2308633 0.4247190 0.4247190 0.4513840 0.4513840 0.5220325 0.5220325 0.5665889 0.5665889 0.6178125 0.6178125 0.6719625 0.6719625 0.7979867 0.7979867 0.8788585 0.8788585 0.9215374 0.9215374 1.0999749 1.0999749 1.1504667 1.1504667 1.1938774 1.1938774 1.2590970 1.2590970 1.5783098 1.5783098 1.5825287 1.5825287 1.6970952 1.6970952 1.8397499 1.8397499 1.9815898 1.9815898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41329 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847935 -1.9847935 -1.9825191 -1.9825191 -1.9798245 -1.9798245 -1.9790799 -1.9790799 -1.9786773 -1.9786773 -1.9769633 -1.9769633 -1.9754591 -1.9754591 -1.9744767 -1.9744767 -1.9730127 -1.9730127 -0.1545214 -0.1545214 -0.0115221 -0.0115221 0.1944396 0.1944396 0.2309332 0.2309332 0.4246663 0.4246663 0.4514242 0.4514242 0.5217545 0.5217545 0.5666245 0.5666245 0.6177558 0.6177558 0.6720237 0.6720237 0.7978025 0.7978025 0.8789401 0.8789401 0.9217569 0.9217569 1.1000633 1.1000633 1.1505523 1.1505523 1.1936731 1.1936731 1.2596104 1.2596104 1.5777045 1.5777045 1.5820073 1.5820073 1.6978984 1.6978984 1.8402465 1.8402465 1.9804781 1.9804781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41216 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847937 -1.9847937 -1.9825192 -1.9825192 -1.9798244 -1.9798244 -1.9790802 -1.9790802 -1.9786772 -1.9786772 -1.9769632 -1.9769632 -1.9754594 -1.9754594 -1.9744769 -1.9744769 -1.9730126 -1.9730126 -0.1545449 -0.1545449 -0.0115073 -0.0115073 0.1945006 0.1945006 0.2310039 0.2310039 0.4246132 0.4246132 0.4514647 0.4514647 0.5214744 0.5214744 0.5666598 0.5666598 0.6176985 0.6176985 0.6720853 0.6720853 0.7976168 0.7976168 0.8790234 0.8790234 0.9219774 0.9219774 1.1001528 1.1001528 1.1506372 1.1506372 1.1934734 1.1934734 1.2601253 1.2601253 1.5770974 1.5770974 1.5814843 1.5814843 1.6987029 1.6987029 1.8407463 1.8407463 1.9793622 1.9793622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41104 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847940 -1.9847940 -1.9825192 -1.9825192 -1.9798244 -1.9798244 -1.9790804 -1.9790804 -1.9786771 -1.9786771 -1.9769631 -1.9769631 -1.9754596 -1.9754596 -1.9744771 -1.9744771 -1.9730125 -1.9730125 -0.1545687 -0.1545687 -0.0114923 -0.0114923 0.1945623 0.1945623 0.2310754 0.2310754 0.4245597 0.4245597 0.4515053 0.4515053 0.5211920 0.5211920 0.5666947 0.5666947 0.6176405 0.6176405 0.6721473 0.6721473 0.7974298 0.7974298 0.8791081 0.8791081 0.9221990 0.9221990 1.1002433 1.1002433 1.1507212 1.1507212 1.1932782 1.1932782 1.2606416 1.2606416 1.5764886 1.5764886 1.5809597 1.5809597 1.6995088 1.6995088 1.8412495 1.8412495 1.9782424 1.9782424 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40991 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847942 -1.9847942 -1.9825192 -1.9825192 -1.9798243 -1.9798243 -1.9790806 -1.9790806 -1.9786771 -1.9786771 -1.9769631 -1.9769631 -1.9754599 -1.9754599 -1.9744773 -1.9744773 -1.9730124 -1.9730124 -0.1545927 -0.1545927 -0.0114773 -0.0114773 0.1946249 0.1946249 0.2311477 0.2311477 0.4245058 0.4245058 0.4515461 0.4515461 0.5209074 0.5209074 0.5667292 0.5667292 0.6175819 0.6175819 0.6722098 0.6722098 0.7972414 0.7972414 0.8791944 0.8791944 0.9224216 0.9224216 1.1003350 1.1003350 1.1508043 1.1508043 1.1930879 1.1930879 1.2611593 1.2611593 1.5758784 1.5758784 1.5804333 1.5804333 1.7003159 1.7003159 1.8417559 1.8417559 1.9771187 1.9771187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40878 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851715 -1.9851715 -1.9847945 -1.9847945 -1.9825193 -1.9825193 -1.9798242 -1.9798242 -1.9790809 -1.9790809 -1.9786770 -1.9786770 -1.9769630 -1.9769630 -1.9754601 -1.9754601 -1.9744775 -1.9744775 -1.9730124 -1.9730124 -0.1546170 -0.1546170 -0.0114620 -0.0114620 0.1946883 0.1946883 0.2312208 0.2312208 0.4244515 0.4244515 0.4515871 0.4515871 0.5206208 0.5206208 0.5667633 0.5667633 0.6175227 0.6175227 0.6722726 0.6722726 0.7970517 0.7970517 0.8792822 0.8792822 0.9226451 0.9226451 1.1004277 1.1004277 1.1508864 1.1508864 1.1929024 1.1929024 1.2616784 1.2616784 1.5752669 1.5752669 1.5799050 1.5799050 1.7011242 1.7011242 1.8422653 1.8422653 1.9759914 1.9759914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40766 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851715 -1.9851715 -1.9847947 -1.9847947 -1.9825193 -1.9825193 -1.9798241 -1.9798241 -1.9790811 -1.9790811 -1.9786769 -1.9786769 -1.9769629 -1.9769629 -1.9754604 -1.9754604 -1.9744776 -1.9744776 -1.9730123 -1.9730123 -0.1546415 -0.1546415 -0.0114467 -0.0114467 0.1947525 0.1947525 0.2312947 0.2312947 0.4243968 0.4243968 0.4516281 0.4516281 0.5203320 0.5203320 0.5667970 0.5667970 0.6174629 0.6174629 0.6723358 0.6723358 0.7968606 0.7968606 0.8793716 0.8793716 0.9228696 0.9228696 1.1005215 1.1005215 1.1509674 1.1509674 1.1927218 1.1927218 1.2621989 1.2621989 1.5746544 1.5746544 1.5793747 1.5793747 1.7019338 1.7019338 1.8427777 1.8427777 1.9748605 1.9748605 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40653 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851715 -1.9851715 -1.9847950 -1.9847950 -1.9825193 -1.9825193 -1.9798240 -1.9798240 -1.9790814 -1.9790814 -1.9786769 -1.9786769 -1.9769629 -1.9769629 -1.9754607 -1.9754607 -1.9744778 -1.9744778 -1.9730122 -1.9730122 -0.1546663 -0.1546663 -0.0114311 -0.0114311 0.1948176 0.1948176 0.2313694 0.2313694 0.4243418 0.4243418 0.4516693 0.4516693 0.5200411 0.5200411 0.5668303 0.5668303 0.6174025 0.6174025 0.6723994 0.6723994 0.7966684 0.7966684 0.8794625 0.8794625 0.9230950 0.9230950 1.1006164 1.1006164 1.1510472 1.1510472 1.1925463 1.1925463 1.2627208 1.2627208 1.5740410 1.5740410 1.5788423 1.5788423 1.7027445 1.7027445 1.8432929 1.8432929 1.9737263 1.9737263 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40541 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851714 -1.9851714 -1.9847952 -1.9847952 -1.9825193 -1.9825193 -1.9798239 -1.9798239 -1.9790816 -1.9790816 -1.9786768 -1.9786768 -1.9769628 -1.9769628 -1.9754609 -1.9754609 -1.9744780 -1.9744780 -1.9730121 -1.9730121 -0.1546913 -0.1546913 -0.0114155 -0.0114155 0.1948834 0.1948834 0.2314449 0.2314449 0.4242863 0.4242863 0.4517106 0.4517106 0.5197482 0.5197482 0.5668631 0.5668631 0.6173414 0.6173414 0.6724634 0.6724634 0.7964749 0.7964749 0.8795549 0.8795549 0.9233212 0.9233212 1.1007124 1.1007124 1.1511257 1.1511257 1.1923760 1.1923760 1.2632440 1.2632440 1.5734268 1.5734268 1.5783077 1.5783077 1.7035564 1.7035564 1.8438108 1.8438108 1.9725887 1.9725887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40428 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851714 -1.9851714 -1.9847955 -1.9847955 -1.9825194 -1.9825194 -1.9798239 -1.9798239 -1.9790818 -1.9790818 -1.9786767 -1.9786767 -1.9769627 -1.9769627 -1.9754612 -1.9754612 -1.9744782 -1.9744782 -1.9730120 -1.9730120 -0.1547166 -0.1547166 -0.0113997 -0.0113997 0.1949501 0.1949501 0.2315212 0.2315212 0.4242305 0.4242305 0.4517519 0.4517519 0.5194532 0.5194532 0.5668955 0.5668955 0.6172798 0.6172798 0.6725278 0.6725278 0.7962802 0.7962802 0.8796488 0.8796488 0.9235482 0.9235482 1.1008095 1.1008095 1.1512028 1.1512028 1.1922110 1.1922110 1.2637685 1.2637685 1.5728119 1.5728119 1.5777710 1.5777710 1.7043693 1.7043693 1.8443314 1.8443314 1.9714479 1.9714479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40315 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392556 -3.2392556 -3.2138495 -3.2138495 -1.9851713 -1.9851713 -1.9847958 -1.9847958 -1.9825194 -1.9825194 -1.9798238 -1.9798238 -1.9790821 -1.9790821 -1.9786766 -1.9786766 -1.9769626 -1.9769626 -1.9754614 -1.9754614 -1.9744784 -1.9744784 -1.9730119 -1.9730119 -0.1547422 -0.1547422 -0.0113837 -0.0113837 0.1950177 0.1950177 0.2315982 0.2315982 0.4241743 0.4241743 0.4517934 0.4517934 0.5191563 0.5191563 0.5669275 0.5669275 0.6172176 0.6172176 0.6725925 0.6725925 0.7960843 0.7960843 0.8797443 0.8797443 0.9237760 0.9237760 1.1009076 1.1009076 1.1512785 1.1512785 1.1920513 1.1920513 1.2642944 1.2642944 1.5721965 1.5721965 1.5772321 1.5772321 1.7051834 1.7051834 1.8448544 1.8448544 1.9703041 1.9703041 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40203 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392556 -3.2392556 -3.2138495 -3.2138495 -1.9851713 -1.9851713 -1.9847960 -1.9847960 -1.9825194 -1.9825194 -1.9798237 -1.9798237 -1.9790823 -1.9790823 -1.9786766 -1.9786766 -1.9769625 -1.9769625 -1.9754617 -1.9754617 -1.9744786 -1.9744786 -1.9730118 -1.9730118 -0.1547679 -0.1547679 -0.0113676 -0.0113676 0.1950860 0.1950860 0.2316760 0.2316760 0.4241178 0.4241178 0.4518350 0.4518350 0.5188574 0.5188574 0.5669589 0.5669589 0.6171548 0.6171548 0.6726575 0.6726575 0.7958873 0.7958873 0.8798413 0.8798413 0.9240045 0.9240045 1.1010068 1.1010068 1.1513526 1.1513526 1.1918972 1.1918972 1.2648216 1.2648216 1.5715807 1.5715807 1.5766910 1.5766910 1.7059986 1.7059986 1.8453798 1.8453798 1.9691573 1.9691573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4413.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2745.918 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40090 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392551 -3.2392551 -3.2138482 -3.2138482 -1.9851696 -1.9851696 -1.9847907 -1.9847907 -1.9825183 -1.9825183 -1.9798144 -1.9798144 -1.9790797 -1.9790797 -1.9786755 -1.9786755 -1.9769269 -1.9769269 -1.9754590 -1.9754590 -1.9744590 -1.9744590 -1.9730087 -1.9730087 -0.1547939 -0.1547939 -0.0113513 -0.0113513 0.1951552 0.1951552 0.2317551 0.2317551 0.4240629 0.4240629 0.4518794 0.4518794 0.5185576 0.5185576 0.5669934 0.5669934 0.6170940 0.6170940 0.6727268 0.6727268 0.7956900 0.7956900 0.8799401 0.8799401 0.9242364 0.9242364 1.1011071 1.1011071 1.1514253 1.1514253 1.1917490 1.1917490 1.2653510 1.2653510 1.5709686 1.5709686 1.5761479 1.5761479 1.7068151 1.7068151 1.8459080 1.8459080 1.9680186 1.9680186 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39977 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392551 -3.2392551 -3.2138482 -3.2138482 -1.9851695 -1.9851695 -1.9847910 -1.9847910 -1.9825184 -1.9825184 -1.9798143 -1.9798143 -1.9790799 -1.9790799 -1.9786755 -1.9786755 -1.9769268 -1.9769268 -1.9754593 -1.9754593 -1.9744593 -1.9744593 -1.9730086 -1.9730086 -0.1548202 -0.1548202 -0.0113350 -0.0113350 0.1952252 0.1952252 0.2318344 0.2318344 0.4240056 0.4240056 0.4519210 0.4519210 0.5182549 0.5182549 0.5670239 0.5670239 0.6170301 0.6170301 0.6727924 0.6727924 0.7954908 0.7954908 0.8800401 0.8800401 0.9244663 0.9244663 1.1012084 1.1012084 1.1514960 1.1514960 1.1916062 1.1916062 1.2658808 1.2658808 1.5703521 1.5703521 1.5756022 1.5756022 1.7076323 1.7076323 1.8464377 1.8464377 1.9668662 1.9668662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39865 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392551 -3.2392551 -3.2138482 -3.2138482 -1.9851695 -1.9851695 -1.9847913 -1.9847913 -1.9825184 -1.9825184 -1.9798142 -1.9798142 -1.9790802 -1.9790802 -1.9786754 -1.9786754 -1.9769268 -1.9769268 -1.9754595 -1.9754595 -1.9744596 -1.9744596 -1.9730085 -1.9730085 -0.1548467 -0.1548467 -0.0113185 -0.0113185 0.1952961 0.1952961 0.2319145 0.2319145 0.4239481 0.4239481 0.4519627 0.4519627 0.5179503 0.5179503 0.5670540 0.5670540 0.6169655 0.6169655 0.6728583 0.6728583 0.7952906 0.7952906 0.8801416 0.8801416 0.9246968 0.9246968 1.1013108 1.1013108 1.1515649 1.1515649 1.1914692 1.1914692 1.2664118 1.2664118 1.5697353 1.5697353 1.5750544 1.5750544 1.7084504 1.7084504 1.8469695 1.8469695 1.9657112 1.9657112 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39752 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392551 -3.2392551 -3.2138482 -3.2138482 -1.9851694 -1.9851694 -1.9847916 -1.9847916 -1.9825184 -1.9825184 -1.9798141 -1.9798141 -1.9790804 -1.9790804 -1.9786753 -1.9786753 -1.9769267 -1.9769267 -1.9754598 -1.9754598 -1.9744599 -1.9744599 -1.9730084 -1.9730084 -0.1548735 -0.1548735 -0.0113019 -0.0113019 0.1953678 0.1953678 0.2319954 0.2319954 0.4238902 0.4238902 0.4520044 0.4520044 0.5176439 0.5176439 0.5670836 0.5670836 0.6169004 0.6169004 0.6729246 0.6729246 0.7950893 0.7950893 0.8802446 0.8802446 0.9249278 0.9249278 1.1014143 1.1014143 1.1516318 1.1516318 1.1913381 1.1913381 1.2669442 1.2669442 1.5691184 1.5691184 1.5745044 1.5745044 1.7092696 1.7092696 1.8475032 1.8475032 1.9645537 1.9645537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39640 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851694 -1.9851694 -1.9847919 -1.9847919 -1.9825185 -1.9825185 -1.9798140 -1.9798140 -1.9790807 -1.9790807 -1.9786752 -1.9786752 -1.9769267 -1.9769267 -1.9754601 -1.9754601 -1.9744602 -1.9744602 -1.9730083 -1.9730083 -0.1549005 -0.1549005 -0.0112851 -0.0112851 0.1954403 0.1954403 0.2320770 0.2320770 0.4238320 0.4238320 0.4520461 0.4520461 0.5173357 0.5173357 0.5671126 0.5671126 0.6168347 0.6168347 0.6729911 0.6729911 0.7948871 0.7948871 0.8803492 0.8803492 0.9251594 0.9251594 1.1015188 1.1015188 1.1516967 1.1516967 1.1912131 1.1912131 1.2674777 1.2674777 1.5685013 1.5685013 1.5739521 1.5739521 1.7100896 1.7100896 1.8480386 1.8480386 1.9633938 1.9633938 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39527 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851693 -1.9851693 -1.9847921 -1.9847921 -1.9825185 -1.9825185 -1.9798139 -1.9798139 -1.9790810 -1.9790810 -1.9786751 -1.9786751 -1.9769266 -1.9769266 -1.9754604 -1.9754604 -1.9744605 -1.9744605 -1.9730081 -1.9730081 -0.1549277 -0.1549277 -0.0112682 -0.0112682 0.1955136 0.1955136 0.2321594 0.2321594 0.4237735 0.4237735 0.4520878 0.4520878 0.5170257 0.5170257 0.5671412 0.5671412 0.6167684 0.6167684 0.6730579 0.6730579 0.7946839 0.7946839 0.8804551 0.8804551 0.9253914 0.9253914 1.1016243 1.1016243 1.1517595 1.1517595 1.1910942 1.1910942 1.2680126 1.2680126 1.5678842 1.5678842 1.5733977 1.5733977 1.7109106 1.7109106 1.8485755 1.8485755 1.9622316 1.9622316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39414 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851693 -1.9851693 -1.9847924 -1.9847924 -1.9825185 -1.9825185 -1.9798138 -1.9798138 -1.9790812 -1.9790812 -1.9786751 -1.9786751 -1.9769266 -1.9769266 -1.9754607 -1.9754607 -1.9744608 -1.9744608 -1.9730080 -1.9730080 -0.1549552 -0.1549552 -0.0112512 -0.0112512 0.1955878 0.1955878 0.2322425 0.2322425 0.4237146 0.4237146 0.4521295 0.4521295 0.5167140 0.5167140 0.5671693 0.5671693 0.6167016 0.6167016 0.6731250 0.6731250 0.7944798 0.7944798 0.8805626 0.8805626 0.9256240 0.9256240 1.1017309 1.1017309 1.1518201 1.1518201 1.1909816 1.1909816 1.2685486 1.2685486 1.5672670 1.5672670 1.5728412 1.5728412 1.7117325 1.7117325 1.8491140 1.8491140 1.9610672 1.9610672 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39302 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851692 -1.9851692 -1.9847928 -1.9847928 -1.9825185 -1.9825185 -1.9798137 -1.9798137 -1.9790815 -1.9790815 -1.9786750 -1.9786750 -1.9769265 -1.9769265 -1.9754610 -1.9754610 -1.9744611 -1.9744611 -1.9730079 -1.9730079 -0.1549829 -0.1549829 -0.0112341 -0.0112341 0.1956628 0.1956628 0.2323263 0.2323263 0.4236555 0.4236555 0.4521712 0.4521712 0.5164005 0.5164005 0.5671968 0.5671968 0.6166342 0.6166342 0.6731923 0.6731923 0.7942748 0.7942748 0.8806716 0.8806716 0.9258570 0.9258570 1.1018386 1.1018386 1.1518784 1.1518784 1.1908753 1.1908753 1.2690859 1.2690859 1.5666498 1.5666498 1.5722825 1.5722825 1.7125552 1.7125552 1.8496537 1.8496537 1.9599006 1.9599006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39189 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851691 -1.9851691 -1.9847931 -1.9847931 -1.9825186 -1.9825186 -1.9798136 -1.9798136 -1.9790817 -1.9790817 -1.9786749 -1.9786749 -1.9769264 -1.9769264 -1.9754613 -1.9754613 -1.9744614 -1.9744614 -1.9730078 -1.9730078 -0.1550109 -0.1550109 -0.0112168 -0.0112168 0.1957387 0.1957387 0.2324109 0.2324109 0.4235961 0.4235961 0.4522129 0.4522129 0.5160853 0.5160853 0.5672238 0.5672238 0.6165662 0.6165662 0.6732598 0.6732598 0.7940689 0.7940689 0.8807820 0.8807820 0.9260903 0.9260903 1.1019472 1.1019472 1.1519343 1.1519343 1.1907754 1.1907754 1.2696244 1.2696244 1.5660327 1.5660327 1.5717218 1.5717218 1.7133787 1.7133787 1.8501947 1.8501947 1.9587321 1.9587321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39077 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851691 -1.9851691 -1.9847934 -1.9847934 -1.9825186 -1.9825186 -1.9798135 -1.9798135 -1.9790820 -1.9790820 -1.9786748 -1.9786748 -1.9769264 -1.9769264 -1.9754616 -1.9754616 -1.9744617 -1.9744617 -1.9730076 -1.9730076 -0.1550390 -0.1550390 -0.0111994 -0.0111994 0.1958153 0.1958153 0.2324962 0.2324962 0.4235364 0.4235364 0.4522545 0.4522545 0.5157685 0.5157685 0.5672503 0.5672503 0.6164976 0.6164976 0.6733276 0.6733276 0.7938622 0.7938622 0.8808938 0.8808938 0.9263241 0.9263241 1.1020569 1.1020569 1.1519877 1.1519877 1.1906821 1.1906821 1.2701640 1.2701640 1.5654155 1.5654155 1.5711591 1.5711591 1.7142031 1.7142031 1.8507367 1.8507367 1.9575616 1.9575616 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38964 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851690 -1.9851690 -1.9847937 -1.9847937 -1.9825186 -1.9825186 -1.9798133 -1.9798133 -1.9790823 -1.9790823 -1.9786747 -1.9786747 -1.9769263 -1.9769263 -1.9754619 -1.9754619 -1.9744620 -1.9744620 -1.9730075 -1.9730075 -0.1550675 -0.1550675 -0.0111819 -0.0111819 0.1958929 0.1958929 0.2325822 0.2325822 0.4234764 0.4234764 0.4522960 0.4522960 0.5154501 0.5154501 0.5672763 0.5672763 0.6164285 0.6164285 0.6733957 0.6733957 0.7936546 0.7936546 0.8810072 0.8810072 0.9265582 0.9265582 1.1021677 1.1021677 1.1520385 1.1520385 1.1905954 1.1905954 1.2707049 1.2707049 1.5647985 1.5647985 1.5705944 1.5705944 1.7150282 1.7150282 1.8512795 1.8512795 1.9563894 1.9563894 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38851 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851689 -1.9851689 -1.9847940 -1.9847940 -1.9825186 -1.9825186 -1.9798132 -1.9798132 -1.9790825 -1.9790825 -1.9786746 -1.9786746 -1.9769263 -1.9769263 -1.9754622 -1.9754622 -1.9744623 -1.9744623 -1.9730073 -1.9730073 -0.1550961 -0.1550961 -0.0111643 -0.0111643 0.1959712 0.1959712 0.2326689 0.2326689 0.4234161 0.4234161 0.4523375 0.4523375 0.5151300 0.5151300 0.5673018 0.5673018 0.6163589 0.6163589 0.6734639 0.6734639 0.7934463 0.7934463 0.8811219 0.8811219 0.9267925 0.9267925 1.1022794 1.1022794 1.1520867 1.1520867 1.1905155 1.1905155 1.2712470 1.2712470 1.5641815 1.5641815 1.5700277 1.5700277 1.7158541 1.7158541 1.8518231 1.8518231 1.9552153 1.9552153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38739 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851689 -1.9851689 -1.9847943 -1.9847943 -1.9825187 -1.9825187 -1.9798131 -1.9798131 -1.9790828 -1.9790828 -1.9786745 -1.9786745 -1.9769262 -1.9769262 -1.9754625 -1.9754625 -1.9744626 -1.9744626 -1.9730072 -1.9730072 -0.1551250 -0.1551250 -0.0111466 -0.0111466 0.1960504 0.1960504 0.2327564 0.2327564 0.4233556 0.4233556 0.4523789 0.4523789 0.5148084 0.5148084 0.5673267 0.5673267 0.6162887 0.6162887 0.6735323 0.6735323 0.7932373 0.7932373 0.8812381 0.8812381 0.9270272 0.9270272 1.1023922 1.1023922 1.1521322 1.1521322 1.1904424 1.1904424 1.2717902 1.2717902 1.5635646 1.5635646 1.5694593 1.5694593 1.7166807 1.7166807 1.8523673 1.8523673 1.9540397 1.9540397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38626 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851688 -1.9851688 -1.9847946 -1.9847946 -1.9825187 -1.9825187 -1.9798130 -1.9798130 -1.9790831 -1.9790831 -1.9786745 -1.9786745 -1.9769261 -1.9769261 -1.9754628 -1.9754628 -1.9744629 -1.9744629 -1.9730070 -1.9730070 -0.1551540 -0.1551540 -0.0111287 -0.0111287 0.1961305 0.1961305 0.2328446 0.2328446 0.4232948 0.4232948 0.4524202 0.4524202 0.5144853 0.5144853 0.5673510 0.5673510 0.6162179 0.6162179 0.6736010 0.6736010 0.7930275 0.7930275 0.8813558 0.8813558 0.9272620 0.9272620 1.1025060 1.1025060 1.1521749 1.1521749 1.1903762 1.1903762 1.2723346 1.2723346 1.5629478 1.5629478 1.5688889 1.5688889 1.7175080 1.7175080 1.8529118 1.8529118 1.9528624 1.9528624 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38514 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851687 -1.9851687 -1.9847949 -1.9847949 -1.9825187 -1.9825187 -1.9798128 -1.9798128 -1.9790833 -1.9790833 -1.9786744 -1.9786744 -1.9769261 -1.9769261 -1.9754631 -1.9754631 -1.9744632 -1.9744632 -1.9730069 -1.9730069 -0.1551834 -0.1551834 -0.0111107 -0.0111107 0.1962114 0.1962114 0.2329334 0.2329334 0.4232337 0.4232337 0.4524614 0.4524614 0.5141606 0.5141606 0.5673749 0.5673749 0.6161466 0.6161466 0.6736698 0.6736698 0.7928171 0.7928171 0.8814748 0.8814748 0.9274971 0.9274971 1.1026208 1.1026208 1.1522147 1.1522147 1.1903170 1.1903170 1.2728802 1.2728802 1.5623311 1.5623311 1.5683169 1.5683169 1.7183360 1.7183360 1.8534566 1.8534566 1.9516837 1.9516837 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38401 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851686 -1.9851686 -1.9847952 -1.9847952 -1.9825187 -1.9825187 -1.9798127 -1.9798127 -1.9790836 -1.9790836 -1.9786743 -1.9786743 -1.9769260 -1.9769260 -1.9754634 -1.9754634 -1.9744636 -1.9744636 -1.9730067 -1.9730067 -0.1552129 -0.1552129 -0.0110926 -0.0110926 0.1962931 0.1962931 0.2330230 0.2330230 0.4231724 0.4231724 0.4525025 0.4525025 0.5138344 0.5138344 0.5673981 0.5673981 0.6160748 0.6160748 0.6737388 0.6737388 0.7926059 0.7926059 0.8815953 0.8815953 0.9277323 0.9277323 1.1027367 1.1027367 1.1522516 1.1522516 1.1902649 1.1902649 1.2734269 1.2734269 1.5617144 1.5617144 1.5677431 1.5677431 1.7191646 1.7191646 1.8540014 1.8540014 1.9505037 1.9505037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38288 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851686 -1.9851686 -1.9847956 -1.9847956 -1.9825187 -1.9825187 -1.9798126 -1.9798126 -1.9790839 -1.9790839 -1.9786742 -1.9786742 -1.9769259 -1.9769259 -1.9754637 -1.9754637 -1.9744639 -1.9744639 -1.9730066 -1.9730066 -0.1552426 -0.1552426 -0.0110744 -0.0110744 0.1963757 0.1963757 0.2331133 0.2331133 0.4231108 0.4231108 0.4525435 0.4525435 0.5135068 0.5135068 0.5674208 0.5674208 0.6160024 0.6160024 0.6738080 0.6738080 0.7923942 0.7923942 0.8817171 0.8817171 0.9279677 0.9279677 1.1028535 1.1028535 1.1522855 1.1522855 1.1902199 1.1902199 1.2739747 1.2739747 1.5610979 1.5610979 1.5671677 1.5671677 1.7199939 1.7199939 1.8545462 1.8545462 1.9493223 1.9493223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38176 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851685 -1.9851685 -1.9847959 -1.9847959 -1.9825188 -1.9825188 -1.9798124 -1.9798124 -1.9790841 -1.9790841 -1.9786741 -1.9786741 -1.9769258 -1.9769258 -1.9754640 -1.9754640 -1.9744642 -1.9744642 -1.9730064 -1.9730064 -0.1552726 -0.1552726 -0.0110561 -0.0110561 0.1964591 0.1964591 0.2332043 0.2332043 0.4230490 0.4230490 0.4525843 0.4525843 0.5131777 0.5131777 0.5674430 0.5674430 0.6159294 0.6159294 0.6738773 0.6738773 0.7921818 0.7921818 0.8818403 0.8818403 0.9282031 0.9282031 1.1029713 1.1029713 1.1523163 1.1523163 1.1901821 1.1901821 1.2745237 1.2745237 1.5604815 1.5604815 1.5665908 1.5665908 1.7208237 1.7208237 1.8550906 1.8550906 1.9481397 1.9481397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38063 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851684 -1.9851684 -1.9847962 -1.9847962 -1.9825188 -1.9825188 -1.9798123 -1.9798123 -1.9790844 -1.9790844 -1.9786740 -1.9786740 -1.9769258 -1.9769258 -1.9754643 -1.9754643 -1.9744645 -1.9744645 -1.9730063 -1.9730063 -0.1553028 -0.1553028 -0.0110377 -0.0110377 0.1965433 0.1965433 0.2332959 0.2332959 0.4229869 0.4229869 0.4526249 0.4526249 0.5128472 0.5128472 0.5674646 0.5674646 0.6158560 0.6158560 0.6739468 0.6739468 0.7919688 0.7919688 0.8819649 0.8819649 0.9284387 0.9284387 1.1030901 1.1030901 1.1523440 1.1523440 1.1901516 1.1901516 1.2750738 1.2750738 1.5598651 1.5598651 1.5660123 1.5660123 1.7216542 1.7216542 1.8556345 1.8556345 1.9469560 1.9469560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37950 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851683 -1.9851683 -1.9847965 -1.9847965 -1.9825188 -1.9825188 -1.9798122 -1.9798122 -1.9790847 -1.9790847 -1.9786739 -1.9786739 -1.9769257 -1.9769257 -1.9754646 -1.9754646 -1.9744648 -1.9744648 -1.9730061 -1.9730061 -0.1553332 -0.1553332 -0.0110192 -0.0110192 0.1966284 0.1966284 0.2333882 0.2333882 0.4229247 0.4229247 0.4526654 0.4526654 0.5125154 0.5125154 0.5674856 0.5674856 0.6157820 0.6157820 0.6740164 0.6740164 0.7917553 0.7917553 0.8820909 0.8820909 0.9286743 0.9286743 1.1032099 1.1032099 1.1523686 1.1523686 1.1901285 1.1901285 1.2756250 1.2756250 1.5592488 1.5592488 1.5654324 1.5654324 1.7224851 1.7224851 1.8561778 1.8561778 1.9457713 1.9457713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37838 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851682 -1.9851682 -1.9847969 -1.9847969 -1.9825188 -1.9825188 -1.9798120 -1.9798120 -1.9790850 -1.9790850 -1.9786738 -1.9786738 -1.9769256 -1.9769256 -1.9754649 -1.9754649 -1.9744651 -1.9744651 -1.9730059 -1.9730059 -0.1553638 -0.1553638 -0.0110005 -0.0110005 0.1967144 0.1967144 0.2334813 0.2334813 0.4228622 0.4228622 0.4527056 0.4527056 0.5121822 0.5121822 0.5675061 0.5675061 0.6157074 0.6157074 0.6740862 0.6740862 0.7915413 0.7915413 0.8822182 0.8822182 0.9289099 0.9289099 1.1033306 1.1033306 1.1523898 1.1523898 1.1901128 1.1901128 1.2761773 1.2761773 1.5586326 1.5586326 1.5648511 1.5648511 1.7233166 1.7233166 1.8567201 1.8567201 1.9445856 1.9445856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37725 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851681 -1.9851681 -1.9847972 -1.9847972 -1.9825188 -1.9825188 -1.9798119 -1.9798119 -1.9790852 -1.9790852 -1.9786737 -1.9786737 -1.9769255 -1.9769255 -1.9754653 -1.9754653 -1.9744655 -1.9744655 -1.9730057 -1.9730057 -0.1553946 -0.1553946 -0.0109818 -0.0109818 0.1968012 0.1968012 0.2335749 0.2335749 0.4227994 0.4227994 0.4527457 0.4527457 0.5118477 0.5118477 0.5675260 0.5675260 0.6156324 0.6156324 0.6741560 0.6741560 0.7913268 0.7913268 0.8823469 0.8823469 0.9291454 0.9291454 1.1034524 1.1034524 1.1524079 1.1524079 1.1901046 1.1901046 1.2767307 1.2767307 1.5580164 1.5580164 1.5642686 1.5642686 1.7241486 1.7241486 1.8572614 1.8572614 1.9433991 1.9433991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37613 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851680 -1.9851680 -1.9847975 -1.9847975 -1.9825188 -1.9825188 -1.9798117 -1.9798117 -1.9790855 -1.9790855 -1.9786736 -1.9786736 -1.9769254 -1.9769254 -1.9754656 -1.9754656 -1.9744658 -1.9744658 -1.9730056 -1.9730056 -0.1554256 -0.1554256 -0.0109629 -0.0109629 0.1968888 0.1968888 0.2336693 0.2336693 0.4227365 0.4227365 0.4527856 0.4527856 0.5115119 0.5115119 0.5675454 0.5675454 0.6155568 0.6155568 0.6742260 0.6742260 0.7911118 0.7911118 0.8824769 0.8824769 0.9293810 0.9293810 1.1035751 1.1035751 1.1524226 1.1524226 1.1901039 1.1901039 1.2772852 1.2772852 1.5574002 1.5574002 1.5636848 1.5636848 1.7249810 1.7249810 1.8578013 1.8578013 1.9422117 1.9422117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37500 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138483 -3.2138483 -1.9851679 -1.9851679 -1.9847979 -1.9847979 -1.9825189 -1.9825189 -1.9798116 -1.9798116 -1.9790858 -1.9790858 -1.9786735 -1.9786735 -1.9769254 -1.9769254 -1.9754659 -1.9754659 -1.9744661 -1.9744661 -1.9730054 -1.9730054 -0.1554568 -0.1554568 -0.0109440 -0.0109440 0.1969773 0.1969773 0.2337643 0.2337643 0.4226734 0.4226734 0.4528252 0.4528252 0.5111749 0.5111749 0.5675641 0.5675641 0.6154807 0.6154807 0.6742961 0.6742961 0.7908963 0.7908963 0.8826083 0.8826083 0.9296165 0.9296165 1.1036987 1.1036987 1.1524339 1.1524339 1.1901107 1.1901107 1.2778408 1.2778408 1.5567840 1.5567840 1.5630999 1.5630999 1.7258139 1.7258139 1.8583398 1.8583398 1.9410237 1.9410237 1.9988490 1.9988490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37387 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851678 -1.9851678 -1.9847982 -1.9847982 -1.9825189 -1.9825189 -1.9798114 -1.9798114 -1.9790860 -1.9790860 -1.9786734 -1.9786734 -1.9769253 -1.9769253 -1.9754662 -1.9754662 -1.9744664 -1.9744664 -1.9730052 -1.9730052 -0.1554883 -0.1554883 -0.0109250 -0.0109250 0.1970666 0.1970666 0.2338600 0.2338600 0.4226100 0.4226100 0.4528646 0.4528646 0.5108366 0.5108366 0.5675823 0.5675823 0.6154041 0.6154041 0.6743663 0.6743663 0.7906805 0.7906805 0.8827409 0.8827409 0.9298518 0.9298518 1.1038233 1.1038233 1.1524419 1.1524419 1.1901252 1.1901252 1.2783975 1.2783975 1.5561678 1.5561678 1.5625139 1.5625139 1.7266471 1.7266471 1.8588764 1.8588764 1.9398350 1.9398350 1.9976971 1.9976971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37275 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851677 -1.9851677 -1.9847985 -1.9847985 -1.9825189 -1.9825189 -1.9798113 -1.9798113 -1.9790863 -1.9790863 -1.9786733 -1.9786733 -1.9769252 -1.9769252 -1.9754665 -1.9754665 -1.9744668 -1.9744668 -1.9730050 -1.9730050 -0.1555199 -0.1555199 -0.0109058 -0.0109058 0.1971568 0.1971568 0.2339563 0.2339563 0.4225465 0.4225465 0.4529038 0.4529038 0.5104971 0.5104971 0.5675999 0.5675999 0.6153270 0.6153270 0.6744366 0.6744366 0.7904642 0.7904642 0.8828748 0.8828748 0.9300871 0.9300871 1.1039489 1.1039489 1.1524466 1.1524466 1.1901472 1.1901472 1.2789553 1.2789553 1.5555515 1.5555515 1.5619270 1.5619270 1.7274807 1.7274807 1.8594111 1.8594111 1.9386458 1.9386458 1.9965510 1.9965510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37162 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851676 -1.9851676 -1.9847989 -1.9847989 -1.9825189 -1.9825189 -1.9798111 -1.9798111 -1.9790866 -1.9790866 -1.9786732 -1.9786732 -1.9769251 -1.9769251 -1.9754669 -1.9754669 -1.9744671 -1.9744671 -1.9730048 -1.9730048 -0.1555517 -0.1555517 -0.0108866 -0.0108866 0.1972479 0.1972479 0.2340533 0.2340533 0.4224828 0.4224828 0.4529426 0.4529426 0.5101565 0.5101565 0.5676170 0.5676170 0.6152493 0.6152493 0.6745070 0.6745070 0.7902476 0.7902476 0.8830101 0.8830101 0.9303222 0.9303222 1.1040754 1.1040754 1.1524477 1.1524477 1.1901769 1.1901769 1.2795141 1.2795141 1.5549352 1.5549352 1.5613391 1.5613391 1.7283147 1.7283147 1.8599434 1.8599434 1.9374562 1.9374562 1.9954111 1.9954111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37050 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851675 -1.9851675 -1.9847992 -1.9847992 -1.9825189 -1.9825189 -1.9798110 -1.9798110 -1.9790869 -1.9790869 -1.9786731 -1.9786731 -1.9769250 -1.9769250 -1.9754672 -1.9754672 -1.9744674 -1.9744674 -1.9730046 -1.9730046 -0.1555838 -0.1555838 -0.0108673 -0.0108673 0.1973397 0.1973397 0.2341509 0.2341509 0.4224189 0.4224189 0.4529812 0.4529812 0.5098147 0.5098147 0.5676334 0.5676334 0.6151712 0.6151712 0.6745774 0.6745774 0.7900306 0.7900306 0.8831466 0.8831466 0.9305571 0.9305571 1.1042028 1.1042028 1.1524455 1.1524455 1.1902144 1.1902144 1.2800740 1.2800740 1.5543188 1.5543188 1.5607504 1.5607504 1.7291489 1.7291489 1.8604733 1.8604733 1.9362662 1.9362662 1.9942775 1.9942775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36937 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851674 -1.9851674 -1.9847996 -1.9847996 -1.9825189 -1.9825189 -1.9798108 -1.9798108 -1.9790872 -1.9790872 -1.9786730 -1.9786730 -1.9769249 -1.9769249 -1.9754675 -1.9754675 -1.9744677 -1.9744677 -1.9730045 -1.9730045 -0.1556160 -0.1556160 -0.0108478 -0.0108478 0.1974325 0.1974325 0.2342492 0.2342492 0.4223548 0.4223548 0.4530195 0.4530195 0.5094718 0.5094718 0.5676493 0.5676493 0.6150925 0.6150925 0.6746479 0.6746479 0.7898133 0.7898133 0.8832843 0.8832843 0.9307918 0.9307918 1.1043311 1.1043311 1.1524399 1.1524399 1.1902595 1.1902595 1.2806349 1.2806349 1.5537022 1.5537022 1.5601610 1.5601610 1.7299835 1.7299835 1.8610004 1.8610004 1.9350759 1.9350759 1.9931504 1.9931504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36824 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851673 -1.9851673 -1.9847999 -1.9847999 -1.9825189 -1.9825189 -1.9798106 -1.9798106 -1.9790874 -1.9790874 -1.9786729 -1.9786729 -1.9769248 -1.9769248 -1.9754678 -1.9754678 -1.9744681 -1.9744681 -1.9730043 -1.9730043 -0.1556484 -0.1556484 -0.0108283 -0.0108283 0.1975261 0.1975261 0.2343481 0.2343481 0.4222905 0.4222905 0.4530575 0.4530575 0.5091278 0.5091278 0.5676646 0.5676646 0.6150134 0.6150134 0.6747185 0.6747185 0.7895957 0.7895957 0.8834233 0.8834233 0.9310262 0.9310262 1.1044604 1.1044604 1.1524308 1.1524308 1.1903123 1.1903123 1.2811969 1.2811969 1.5530854 1.5530854 1.5595709 1.5595709 1.7308182 1.7308182 1.8615245 1.8615245 1.9338855 1.9338855 1.9920301 1.9920301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36712 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851672 -1.9851672 -1.9848003 -1.9848003 -1.9825190 -1.9825190 -1.9798105 -1.9798105 -1.9790877 -1.9790877 -1.9786728 -1.9786728 -1.9769247 -1.9769247 -1.9754682 -1.9754682 -1.9744684 -1.9744684 -1.9730041 -1.9730041 -0.1556810 -0.1556810 -0.0108087 -0.0108087 0.1976205 0.1976205 0.2344476 0.2344476 0.4222260 0.4222260 0.4530951 0.4530951 0.5087828 0.5087828 0.5676793 0.5676793 0.6149337 0.6149337 0.6747891 0.6747891 0.7893779 0.7893779 0.8835636 0.8835636 0.9312604 0.9312604 1.1045905 1.1045905 1.1524183 1.1524183 1.1903728 1.1903728 1.2817599 1.2817599 1.5524685 1.5524685 1.5589802 1.5589802 1.7316532 1.7316532 1.8620451 1.8620451 1.9326950 1.9326950 1.9909168 1.9909168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36599 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851670 -1.9851670 -1.9848006 -1.9848006 -1.9825190 -1.9825190 -1.9798103 -1.9798103 -1.9790880 -1.9790880 -1.9786727 -1.9786727 -1.9769247 -1.9769247 -1.9754685 -1.9754685 -1.9744687 -1.9744687 -1.9730039 -1.9730039 -0.1557138 -0.1557138 -0.0107890 -0.0107890 0.1977158 0.1977158 0.2345477 0.2345477 0.4221614 0.4221614 0.4531324 0.4531324 0.5084367 0.5084367 0.5676934 0.5676934 0.6148536 0.6148536 0.6748598 0.6748598 0.7891598 0.7891598 0.8837050 0.8837050 0.9314943 0.9314943 1.1047216 1.1047216 1.1524024 1.1524024 1.1904410 1.1904410 1.2823239 1.2823239 1.5518513 1.5518513 1.5583891 1.5583891 1.7324884 1.7324884 1.8625622 1.8625622 1.9315045 1.9315045 1.9898108 1.9898108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36486 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851669 -1.9851669 -1.9848010 -1.9848010 -1.9825190 -1.9825190 -1.9798101 -1.9798101 -1.9790883 -1.9790883 -1.9786726 -1.9786726 -1.9769246 -1.9769246 -1.9754688 -1.9754688 -1.9744691 -1.9744691 -1.9730037 -1.9730037 -0.1557468 -0.1557468 -0.0107693 -0.0107693 0.1978119 0.1978119 0.2346485 0.2346485 0.4220966 0.4220966 0.4531693 0.4531693 0.5080897 0.5080897 0.5677070 0.5677070 0.6147730 0.6147730 0.6749305 0.6749305 0.7889415 0.7889415 0.8838477 0.8838477 0.9317279 0.9317279 1.1048535 1.1048535 1.1523831 1.1523831 1.1905169 1.1905169 1.2828890 1.2828890 1.5512338 1.5512338 1.5577975 1.5577975 1.7333236 1.7333236 1.8630752 1.8630752 1.9303140 1.9303140 1.9887123 1.9887123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36374 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851668 -1.9851668 -1.9848013 -1.9848013 -1.9825190 -1.9825190 -1.9798099 -1.9798099 -1.9790885 -1.9790885 -1.9786725 -1.9786725 -1.9769245 -1.9769245 -1.9754692 -1.9754692 -1.9744694 -1.9744694 -1.9730034 -1.9730034 -0.1557800 -0.1557800 -0.0107494 -0.0107494 0.1979089 0.1979089 0.2347498 0.2347498 0.4220317 0.4220317 0.4532058 0.4532058 0.5077416 0.5077416 0.5677199 0.5677199 0.6146918 0.6146918 0.6750012 0.6750012 0.7887230 0.7887230 0.8839916 0.8839916 0.9319612 0.9319612 1.1049863 1.1049863 1.1523604 1.1523604 1.1906006 1.1906006 1.2834550 1.2834550 1.5506160 1.5506160 1.5572056 1.5572056 1.7341590 1.7341590 1.8635840 1.8635840 1.9291238 1.9291238 1.9876216 1.9876216 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36261 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851667 -1.9851667 -1.9848017 -1.9848017 -1.9825190 -1.9825190 -1.9798098 -1.9798098 -1.9790888 -1.9790888 -1.9786724 -1.9786724 -1.9769244 -1.9769244 -1.9754695 -1.9754695 -1.9744697 -1.9744697 -1.9730032 -1.9730032 -0.1558133 -0.1558133 -0.0107295 -0.0107295 0.1980067 0.1980067 0.2348518 0.2348518 0.4219666 0.4219666 0.4532420 0.4532420 0.5073927 0.5073927 0.5677323 0.5677323 0.6146102 0.6146102 0.6750719 0.6750719 0.7885043 0.7885043 0.8841367 0.8841367 0.9321941 0.9321941 1.1051200 1.1051200 1.1523344 1.1523344 1.1906918 1.1906918 1.2840221 1.2840221 1.5499979 1.5499979 1.5566135 1.5566135 1.7349944 1.7349944 1.8640881 1.8640881 1.9279339 1.9279339 1.9865390 1.9865390 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36149 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851665 -1.9851665 -1.9848020 -1.9848020 -1.9825190 -1.9825190 -1.9798096 -1.9798096 -1.9790891 -1.9790891 -1.9786723 -1.9786723 -1.9769243 -1.9769243 -1.9754698 -1.9754698 -1.9744701 -1.9744701 -1.9730030 -1.9730030 -0.1558469 -0.1558469 -0.0107095 -0.0107095 0.1981054 0.1981054 0.2349544 0.2349544 0.4219014 0.4219014 0.4532777 0.4532777 0.5070428 0.5070428 0.5677441 0.5677441 0.6145281 0.6145281 0.6751426 0.6751426 0.7882855 0.7882855 0.8842829 0.8842829 0.9324266 0.9324266 1.1052545 1.1052545 1.1523050 1.1523050 1.1907908 1.1907908 1.2845902 1.2845902 1.5493794 1.5493794 1.5560213 1.5560213 1.7358299 1.7358299 1.8645872 1.8645872 1.9267444 1.9267444 1.9854648 1.9854648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36036 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851664 -1.9851664 -1.9848024 -1.9848024 -1.9825190 -1.9825190 -1.9798094 -1.9798094 -1.9790894 -1.9790894 -1.9786722 -1.9786722 -1.9769242 -1.9769242 -1.9754702 -1.9754702 -1.9744704 -1.9744704 -1.9730028 -1.9730028 -0.1558806 -0.1558806 -0.0106894 -0.0106894 0.1982050 0.1982050 0.2350576 0.2350576 0.4218360 0.4218360 0.4533130 0.4533130 0.5066921 0.5066921 0.5677553 0.5677553 0.6144455 0.6144455 0.6752134 0.6752134 0.7880666 0.7880666 0.8844303 0.8844303 0.9326588 0.9326588 1.1053899 1.1053899 1.1522724 1.1522724 1.1908973 1.1908973 1.2851593 1.2851593 1.5487604 1.5487604 1.5554290 1.5554290 1.7366653 1.7366653 1.8650810 1.8650810 1.9255554 1.9255554 1.9843993 1.9843993 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35923 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851663 -1.9851663 -1.9848028 -1.9848028 -1.9825190 -1.9825190 -1.9798092 -1.9798092 -1.9790897 -1.9790897 -1.9786721 -1.9786721 -1.9769240 -1.9769240 -1.9754705 -1.9754705 -1.9744707 -1.9744707 -1.9730026 -1.9730026 -0.1559145 -0.1559145 -0.0106692 -0.0106692 0.1983054 0.1983054 0.2351613 0.2351613 0.4217705 0.4217705 0.4533479 0.4533479 0.5063405 0.5063405 0.5677659 0.5677659 0.6143625 0.6143625 0.6752841 0.6752841 0.7878476 0.7878476 0.8845789 0.8845789 0.9328905 0.9328905 1.1055261 1.1055261 1.1522366 1.1522366 1.1910115 1.1910115 1.2857294 1.2857294 1.5481409 1.5481409 1.5548367 1.5548367 1.7375007 1.7375007 1.8655690 1.8655690 1.9243670 1.9243670 1.9833428 1.9833428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35811 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851661 -1.9851661 -1.9848031 -1.9848031 -1.9825190 -1.9825190 -1.9798090 -1.9798090 -1.9790899 -1.9790899 -1.9786719 -1.9786719 -1.9769239 -1.9769239 -1.9754709 -1.9754709 -1.9744711 -1.9744711 -1.9730024 -1.9730024 -0.1559486 -0.1559486 -0.0106489 -0.0106489 0.1984066 0.1984066 0.2352657 0.2352657 0.4217049 0.4217049 0.4533823 0.4533823 0.5059881 0.5059881 0.5677760 0.5677760 0.6142789 0.6142789 0.6753549 0.6753549 0.7876285 0.7876285 0.8847285 0.8847285 0.9331217 0.9331217 1.1056631 1.1056631 1.1521976 1.1521976 1.1911332 1.1911332 1.2863005 1.2863005 1.5475209 1.5475209 1.5542446 1.5542446 1.7383360 1.7383360 1.8660509 1.8660509 1.9231793 1.9231793 1.9822957 1.9822957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35698 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851660 -1.9851660 -1.9848035 -1.9848035 -1.9825190 -1.9825190 -1.9798089 -1.9798089 -1.9790902 -1.9790902 -1.9786718 -1.9786718 -1.9769238 -1.9769238 -1.9754712 -1.9754712 -1.9744714 -1.9744714 -1.9730021 -1.9730021 -0.1559828 -0.1559828 -0.0106286 -0.0106286 0.1985087 0.1985087 0.2353706 0.2353706 0.4216391 0.4216391 0.4534162 0.4534162 0.5056350 0.5056350 0.5677854 0.5677854 0.6141949 0.6141949 0.6754256 0.6754256 0.7874093 0.7874093 0.8848793 0.8848793 0.9333525 0.9333525 1.1058009 1.1058009 1.1521555 1.1521555 1.1912624 1.1912624 1.2868726 1.2868726 1.5469004 1.5469004 1.5536527 1.5536527 1.7391711 1.7391711 1.8665261 1.8665261 1.9219925 1.9219925 1.9812583 1.9812583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35586 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851659 -1.9851659 -1.9848039 -1.9848039 -1.9825190 -1.9825190 -1.9798087 -1.9798087 -1.9790905 -1.9790905 -1.9786717 -1.9786717 -1.9769237 -1.9769237 -1.9754716 -1.9754716 -1.9744717 -1.9744717 -1.9730019 -1.9730019 -0.1560172 -0.1560172 -0.0106082 -0.0106082 0.1986117 0.1986117 0.2354761 0.2354761 0.4215732 0.4215732 0.4534496 0.4534496 0.5052811 0.5052811 0.5677943 0.5677943 0.6141105 0.6141105 0.6754963 0.6754963 0.7871901 0.7871901 0.8850312 0.8850312 0.9335827 0.9335827 1.1059395 1.1059395 1.1521103 1.1521103 1.1913991 1.1913991 1.2874457 1.2874457 1.5462792 1.5462792 1.5530611 1.5530611 1.7400060 1.7400060 1.8669943 1.8669943 1.9208067 1.9208067 1.9802309 1.9802309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35473 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851657 -1.9851657 -1.9848042 -1.9848042 -1.9825191 -1.9825191 -1.9798085 -1.9798085 -1.9790908 -1.9790908 -1.9786716 -1.9786716 -1.9769236 -1.9769236 -1.9754719 -1.9754719 -1.9744721 -1.9744721 -1.9730017 -1.9730017 -0.1560518 -0.1560518 -0.0105878 -0.0105878 0.1987155 0.1987155 0.2355822 0.2355822 0.4215072 0.4215072 0.4534825 0.4534825 0.5049264 0.5049264 0.5678026 0.5678026 0.6140255 0.6140255 0.6755669 0.6755669 0.7869709 0.7869709 0.8851842 0.8851842 0.9338125 0.9338125 1.1060789 1.1060789 1.1520621 1.1520621 1.1915431 1.1915431 1.2880197 1.2880197 1.5456573 1.5456573 1.5524699 1.5524699 1.7408406 1.7408406 1.8674551 1.8674551 1.9196220 1.9196220 1.9792140 1.9792140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35360 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851656 -1.9851656 -1.9848046 -1.9848046 -1.9825191 -1.9825191 -1.9798083 -1.9798083 -1.9790911 -1.9790911 -1.9786715 -1.9786715 -1.9769235 -1.9769235 -1.9754723 -1.9754723 -1.9744724 -1.9744724 -1.9730015 -1.9730015 -0.1560866 -0.1560866 -0.0105672 -0.0105672 0.1988201 0.1988201 0.2356888 0.2356888 0.4214410 0.4214410 0.4535148 0.4535148 0.5045711 0.5045711 0.5678103 0.5678103 0.6139401 0.6139401 0.6756375 0.6756375 0.7867517 0.7867517 0.8853383 0.8853383 0.9340417 0.9340417 1.1062191 1.1062191 1.1520110 1.1520110 1.1916946 1.1916946 1.2885947 1.2885947 1.5450347 1.5450347 1.5518793 1.5518793 1.7416750 1.7416750 1.8679078 1.8679078 1.9184386 1.9184386 1.9782080 1.9782080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35248 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851654 -1.9851654 -1.9848050 -1.9848050 -1.9825191 -1.9825191 -1.9798081 -1.9798081 -1.9790914 -1.9790914 -1.9786714 -1.9786714 -1.9769234 -1.9769234 -1.9754726 -1.9754726 -1.9744728 -1.9744728 -1.9730012 -1.9730012 -0.1561215 -0.1561215 -0.0105466 -0.0105466 0.1989256 0.1989256 0.2357960 0.2357960 0.4213748 0.4213748 0.4535466 0.4535466 0.5042151 0.5042151 0.5678174 0.5678174 0.6138543 0.6138543 0.6757081 0.6757081 0.7865325 0.7865325 0.8854934 0.8854934 0.9342703 0.9342703 1.1063600 1.1063600 1.1519570 1.1519570 1.1918533 1.1918533 1.2891706 1.2891706 1.5444114 1.5444114 1.5512892 1.5512892 1.7425090 1.7425090 1.8683521 1.8683521 1.9172566 1.9172566 1.9772132 1.9772132 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35135 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851653 -1.9851653 -1.9848053 -1.9848053 -1.9825191 -1.9825191 -1.9798079 -1.9798079 -1.9790916 -1.9790916 -1.9786713 -1.9786713 -1.9769233 -1.9769233 -1.9754730 -1.9754730 -1.9744731 -1.9744731 -1.9730010 -1.9730010 -0.1561566 -0.1561566 -0.0105260 -0.0105260 0.1990320 0.1990320 0.2359038 0.2359038 0.4213084 0.4213084 0.4535778 0.4535778 0.5038586 0.5038586 0.5678239 0.5678239 0.6137679 0.6137679 0.6757786 0.6757786 0.7863134 0.7863134 0.8856496 0.8856496 0.9344983 0.9344983 1.1065016 1.1065016 1.1519002 1.1519002 1.1920193 1.1920193 1.2897475 1.2897475 1.5437872 1.5437872 1.5506997 1.5506997 1.7433426 1.7433426 1.8687873 1.8687873 1.9160761 1.9160761 1.9762301 1.9762301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35023 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851651 -1.9851651 -1.9848057 -1.9848057 -1.9825191 -1.9825191 -1.9798077 -1.9798077 -1.9790919 -1.9790919 -1.9786711 -1.9786711 -1.9769232 -1.9769232 -1.9754733 -1.9754733 -1.9744735 -1.9744735 -1.9730007 -1.9730007 -0.1561918 -0.1561918 -0.0105052 -0.0105052 0.1991392 0.1991392 0.2360121 0.2360121 0.4212420 0.4212420 0.4536084 0.4536084 0.5035014 0.5035014 0.5678298 0.5678298 0.6136812 0.6136812 0.6758491 0.6758491 0.7860944 0.7860944 0.8858068 0.8858068 0.9347258 0.9347258 1.1066440 1.1066440 1.1518407 1.1518407 1.1921924 1.1921924 1.2903254 1.2903254 1.5431622 1.5431622 1.5501111 1.5501111 1.7441758 1.7441758 1.8692129 1.8692129 1.9148974 1.9148974 1.9752592 1.9752592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34910 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851649 -1.9851649 -1.9848061 -1.9848061 -1.9825191 -1.9825191 -1.9798075 -1.9798075 -1.9790922 -1.9790922 -1.9786710 -1.9786710 -1.9769230 -1.9769230 -1.9754737 -1.9754737 -1.9744738 -1.9744738 -1.9730005 -1.9730005 -0.1562272 -0.1562272 -0.0104844 -0.0104844 0.1992473 0.1992473 0.2361209 0.2361209 0.4211754 0.4211754 0.4536384 0.4536384 0.5031437 0.5031437 0.5678352 0.5678352 0.6135940 0.6135940 0.6759195 0.6759195 0.7858755 0.7858755 0.8859651 0.8859651 0.9349526 0.9349526 1.1067871 1.1067871 1.1517786 1.1517786 1.1923726 1.1923726 1.2909042 1.2909042 1.5425363 1.5425363 1.5495233 1.5495233 1.7450085 1.7450085 1.8696284 1.8696284 1.9137207 1.9137207 1.9743008 1.9743008 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34797 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851648 -1.9851648 -1.9848065 -1.9848065 -1.9825191 -1.9825191 -1.9798073 -1.9798073 -1.9790925 -1.9790925 -1.9786709 -1.9786709 -1.9769229 -1.9769229 -1.9754740 -1.9754740 -1.9744741 -1.9744741 -1.9730003 -1.9730003 -0.1562628 -0.1562628 -0.0104636 -0.0104636 0.1993562 0.1993562 0.2362303 0.2362303 0.4211088 0.4211088 0.4536678 0.4536678 0.5027854 0.5027854 0.5678400 0.5678400 0.6135063 0.6135063 0.6759899 0.6759899 0.7856567 0.7856567 0.8861243 0.8861243 0.9351788 0.9351788 1.1069308 1.1069308 1.1517140 1.1517140 1.1925598 1.1925598 1.2914839 1.2914839 1.5419095 1.5419095 1.5489364 1.5489364 1.7458406 1.7458406 1.8700330 1.8700330 1.9125460 1.9125460 1.9733556 1.9733556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34685 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851646 -1.9851646 -1.9848069 -1.9848069 -1.9825191 -1.9825191 -1.9798071 -1.9798071 -1.9790928 -1.9790928 -1.9786708 -1.9786708 -1.9769228 -1.9769228 -1.9754744 -1.9754744 -1.9744745 -1.9744745 -1.9730000 -1.9730000 -0.1562985 -0.1562985 -0.0104427 -0.0104427 0.1994660 0.1994660 0.2363402 0.2363402 0.4210420 0.4210420 0.4536964 0.4536964 0.5024267 0.5024267 0.5678442 0.5678442 0.6134182 0.6134182 0.6760601 0.6760601 0.7854380 0.7854380 0.8862846 0.8862846 0.9354043 0.9354043 1.1070753 1.1070753 1.1516469 1.1516469 1.1927540 1.1927540 1.2920646 1.2920646 1.5412816 1.5412816 1.5483505 1.5483505 1.7466720 1.7466720 1.8704262 1.8704262 1.9113737 1.9113737 1.9724240 1.9724240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34572 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851645 -1.9851645 -1.9848072 -1.9848072 -1.9825191 -1.9825191 -1.9798068 -1.9798068 -1.9790931 -1.9790931 -1.9786707 -1.9786707 -1.9769227 -1.9769227 -1.9754747 -1.9754747 -1.9744748 -1.9744748 -1.9729998 -1.9729998 -0.1563344 -0.1563344 -0.0104217 -0.0104217 0.1995766 0.1995766 0.2364507 0.2364507 0.4209752 0.4209752 0.4537245 0.4537245 0.5020676 0.5020676 0.5678478 0.5678478 0.6133297 0.6133297 0.6761303 0.6761303 0.7852195 0.7852195 0.8864458 0.8864458 0.9356291 0.9356291 1.1072203 1.1072203 1.1515774 1.1515774 1.1929551 1.1929551 1.2926461 1.2926461 1.5406528 1.5406528 1.5477658 1.5477658 1.7475028 1.7475028 1.8708073 1.8708073 1.9102040 1.9102040 1.9715064 1.9715064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34459 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851643 -1.9851643 -1.9848076 -1.9848076 -1.9825191 -1.9825191 -1.9798066 -1.9798066 -1.9790934 -1.9790934 -1.9786705 -1.9786705 -1.9769226 -1.9769226 -1.9754751 -1.9754751 -1.9744752 -1.9744752 -1.9729995 -1.9729995 -0.1563704 -0.1563704 -0.0104007 -0.0104007 0.1996881 0.1996881 0.2365616 0.2365616 0.4209083 0.4209083 0.4537518 0.4537518 0.5017080 0.5017080 0.5678508 0.5678508 0.6132407 0.6132407 0.6762004 0.6762004 0.7850012 0.7850012 0.8866080 0.8866080 0.9358533 0.9358533 1.1073660 1.1073660 1.1515057 1.1515057 1.1931630 1.1931630 1.2932287 1.2932287 1.5400228 1.5400228 1.5471822 1.5471822 1.7483327 1.7483327 1.8711755 1.8711755 1.9090371 1.9090371 1.9706035 1.9706035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34347 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851641 -1.9851641 -1.9848080 -1.9848080 -1.9825191 -1.9825191 -1.9798064 -1.9798064 -1.9790936 -1.9790936 -1.9786704 -1.9786704 -1.9769224 -1.9769224 -1.9754755 -1.9754755 -1.9744755 -1.9744755 -1.9729992 -1.9729992 -0.1564065 -0.1564065 -0.0103796 -0.0103796 0.1998004 0.1998004 0.2366731 0.2366731 0.4208413 0.4208413 0.4537783 0.4537783 0.5013480 0.5013480 0.5678533 0.5678533 0.6131513 0.6131513 0.6762704 0.6762704 0.7847830 0.7847830 0.8867711 0.8867711 0.9360767 0.9360767 1.1075124 1.1075124 1.1514318 1.1514318 1.1933776 1.1933776 1.2938121 1.2938121 1.5393918 1.5393918 1.5465999 1.5465999 1.7491619 1.7491619 1.8715301 1.8715301 1.9078733 1.9078733 1.9697158 1.9697158 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34234 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851640 -1.9851640 -1.9848084 -1.9848084 -1.9825191 -1.9825191 -1.9798062 -1.9798062 -1.9790939 -1.9790939 -1.9786703 -1.9786703 -1.9769223 -1.9769223 -1.9754758 -1.9754758 -1.9744759 -1.9744759 -1.9729990 -1.9729990 -0.1564429 -0.1564429 -0.0103585 -0.0103585 0.1999136 0.1999136 0.2367851 0.2367851 0.4207742 0.4207742 0.4538042 0.4538042 0.5009877 0.5009877 0.5678552 0.5678552 0.6130615 0.6130615 0.6763403 0.6763403 0.7845651 0.7845651 0.8869352 0.8869352 0.9362994 0.9362994 1.1076593 1.1076593 1.1513559 1.1513559 1.1935988 1.1935988 1.2943964 1.2943964 1.5387596 1.5387596 1.5460189 1.5460189 1.7499901 1.7499901 1.8718703 1.8718703 1.9067129 1.9067129 1.9688438 1.9688438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34122 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851638 -1.9851638 -1.9848088 -1.9848088 -1.9825191 -1.9825191 -1.9798060 -1.9798060 -1.9790942 -1.9790942 -1.9786702 -1.9786702 -1.9769222 -1.9769222 -1.9754762 -1.9754762 -1.9744762 -1.9744762 -1.9729987 -1.9729987 -0.1564793 -0.1564793 -0.0103373 -0.0103373 0.2000276 0.2000276 0.2368976 0.2368976 0.4207070 0.4207070 0.4538292 0.4538292 0.5006271 0.5006271 0.5678565 0.5678565 0.6129712 0.6129712 0.6764101 0.6764101 0.7843474 0.7843474 0.8871002 0.8871002 0.9365213 0.9365213 1.1078068 1.1078068 1.1512779 1.1512779 1.1938265 1.1938265 1.2949817 1.2949817 1.5381262 1.5381262 1.5454394 1.5454394 1.7508174 1.7508174 1.8721952 1.8721952 1.9055563 1.9055563 1.9679882 1.9679882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34009 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851636 -1.9851636 -1.9848092 -1.9848092 -1.9825191 -1.9825191 -1.9798058 -1.9798058 -1.9790945 -1.9790945 -1.9786701 -1.9786701 -1.9769221 -1.9769221 -1.9754765 -1.9754765 -1.9744766 -1.9744766 -1.9729985 -1.9729985 -0.1565159 -0.1565159 -0.0103161 -0.0103161 0.2001425 0.2001425 0.2370106 0.2370106 0.4206398 0.4206398 0.4538534 0.4538534 0.5002663 0.5002663 0.5678572 0.5678572 0.6128805 0.6128805 0.6764798 0.6764798 0.7841300 0.7841300 0.8872661 0.8872661 0.9367424 0.9367424 1.1079548 1.1079548 1.1511981 1.1511981 1.1940608 1.1940608 1.2955678 1.2955678 1.5374915 1.5374915 1.5448613 1.5448613 1.7516436 1.7516436 1.8725039 1.8725039 1.9044039 1.9044039 1.9671495 1.9671495 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33896 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851634 -1.9851634 -1.9848096 -1.9848096 -1.9825191 -1.9825191 -1.9798055 -1.9798055 -1.9790948 -1.9790948 -1.9786699 -1.9786699 -1.9769219 -1.9769219 -1.9754769 -1.9754769 -1.9744769 -1.9744769 -1.9729982 -1.9729982 -0.1565527 -0.1565527 -0.0102948 -0.0102948 0.2002583 0.2002583 0.2371240 0.2371240 0.4205725 0.4205725 0.4538769 0.4538769 0.4999052 0.4999052 0.5678574 0.5678574 0.6127894 0.6127894 0.6765494 0.6765494 0.7839128 0.7839128 0.8874329 0.8874329 0.9369628 0.9369628 1.1081034 1.1081034 1.1511166 1.1511166 1.1943014 1.1943014 1.2961549 1.2961549 1.5368557 1.5368557 1.5442849 1.5442849 1.7524686 1.7524686 1.8727954 1.8727954 1.9032560 1.9032560 1.9663284 1.9663284 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33784 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851632 -1.9851632 -1.9848100 -1.9848100 -1.9825191 -1.9825191 -1.9798053 -1.9798053 -1.9790951 -1.9790951 -1.9786698 -1.9786698 -1.9769218 -1.9769218 -1.9754773 -1.9754773 -1.9744773 -1.9744773 -1.9729979 -1.9729979 -0.1565895 -0.1565895 -0.0102735 -0.0102735 0.2003749 0.2003749 0.2372380 0.2372380 0.4205052 0.4205052 0.4538994 0.4538994 0.4995439 0.4995439 0.5678570 0.5678570 0.6126979 0.6126979 0.6766188 0.6766188 0.7836959 0.7836959 0.8876006 0.8876006 0.9371823 0.9371823 1.1082524 1.1082524 1.1510333 1.1510333 1.1945483 1.1945483 1.2967428 1.2967428 1.5362185 1.5362185 1.5437100 1.5437100 1.7532924 1.7532924 1.8730689 1.8730689 1.9021132 1.9021132 1.9655254 1.9655254 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33671 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851631 -1.9851631 -1.9848104 -1.9848104 -1.9825191 -1.9825191 -1.9798051 -1.9798051 -1.9790954 -1.9790954 -1.9786697 -1.9786697 -1.9769217 -1.9769217 -1.9754776 -1.9754776 -1.9744776 -1.9744776 -1.9729977 -1.9729977 -0.1566265 -0.1566265 -0.0102521 -0.0102521 0.2004923 0.2004923 0.2373525 0.2373525 0.4204378 0.4204378 0.4539211 0.4539211 0.4991825 0.4991825 0.5678560 0.5678560 0.6126060 0.6126060 0.6766882 0.6766882 0.7834794 0.7834794 0.8877691 0.8877691 0.9374010 0.9374010 1.1084020 1.1084020 1.1509486 1.1509486 1.1948014 1.1948014 1.2973316 1.2973316 1.5355800 1.5355800 1.5431368 1.5431368 1.7541148 1.7541148 1.8733230 1.8733230 1.9009760 1.9009760 1.9647412 1.9647412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33559 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851629 -1.9851629 -1.9848108 -1.9848108 -1.9825191 -1.9825191 -1.9798049 -1.9798049 -1.9790957 -1.9790957 -1.9786696 -1.9786696 -1.9769215 -1.9769215 -1.9754780 -1.9754780 -1.9744780 -1.9744780 -1.9729974 -1.9729974 -0.1566637 -0.1566637 -0.0102307 -0.0102307 0.2006106 0.2006106 0.2374674 0.2374674 0.4203703 0.4203703 0.4539419 0.4539419 0.4988209 0.4988209 0.5678545 0.5678545 0.6125137 0.6125137 0.6767574 0.6767574 0.7832631 0.7832631 0.8879385 0.8879385 0.9376189 0.9376189 1.1085520 1.1085520 1.1508623 1.1508623 1.1950606 1.1950606 1.2979213 1.2979213 1.5349402 1.5349402 1.5425654 1.5425654 1.7549358 1.7549358 1.8735568 1.8735568 1.8998450 1.8998450 1.9639766 1.9639766 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33446 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851627 -1.9851627 -1.9848112 -1.9848112 -1.9825191 -1.9825191 -1.9798046 -1.9798046 -1.9790960 -1.9790960 -1.9786694 -1.9786694 -1.9769214 -1.9769214 -1.9754784 -1.9754784 -1.9744783 -1.9744783 -1.9729971 -1.9729971 -0.1567010 -0.1567010 -0.0102093 -0.0102093 0.2007297 0.2007297 0.2375828 0.2375828 0.4203028 0.4203028 0.4539617 0.4539617 0.4984593 0.4984593 0.5678524 0.5678524 0.6124209 0.6124209 0.6768264 0.6768264 0.7830472 0.7830472 0.8881088 0.8881088 0.9378359 0.9378359 1.1087024 1.1087024 1.1507747 1.1507747 1.1953259 1.1953259 1.2985119 1.2985119 1.5342991 1.5342991 1.5419958 1.5419958 1.7557553 1.7557553 1.8737688 1.8737688 1.8987210 1.8987210 1.9632320 1.9632320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33333 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851625 -1.9851625 -1.9848116 -1.9848116 -1.9825191 -1.9825191 -1.9798044 -1.9798044 -1.9790962 -1.9790962 -1.9786693 -1.9786693 -1.9769212 -1.9769212 -1.9754788 -1.9754788 -1.9744787 -1.9744787 -1.9729968 -1.9729968 -0.1567384 -0.1567384 -0.0101878 -0.0101878 0.2008497 0.2008497 0.2376986 0.2376986 0.4202353 0.4202353 0.4539806 0.4539806 0.4980977 0.4980977 0.5678497 0.5678497 0.6123278 0.6123278 0.6768954 0.6768954 0.7828317 0.7828317 0.8882798 0.8882798 0.9380520 0.9380520 1.1088532 1.1088532 1.1506859 1.1506859 1.1955971 1.1955971 1.2991033 1.2991033 1.5336565 1.5336565 1.5414281 1.5414281 1.7565732 1.7565732 1.8739578 1.8739578 1.8976047 1.8976047 1.9625082 1.9625082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33221 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851623 -1.9851623 -1.9848120 -1.9848120 -1.9825191 -1.9825191 -1.9798042 -1.9798042 -1.9790965 -1.9790965 -1.9786692 -1.9786692 -1.9769211 -1.9769211 -1.9754791 -1.9754791 -1.9744791 -1.9744791 -1.9729966 -1.9729966 -0.1567759 -0.1567759 -0.0101663 -0.0101663 0.2009705 0.2009705 0.2378149 0.2378149 0.4201677 0.4201677 0.4539985 0.4539985 0.4977361 0.4977361 0.5678465 0.5678465 0.6122343 0.6122343 0.6769642 0.6769642 0.7826166 0.7826166 0.8884517 0.8884517 0.9382673 0.9382673 1.1090044 1.1090044 1.1505960 1.1505960 1.1958741 1.1958741 1.2996956 1.2996956 1.5330126 1.5330126 1.5408623 1.5408623 1.7573893 1.7573893 1.8741222 1.8741222 1.8964971 1.8964971 1.9618059 1.9618059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33108 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851621 -1.9851621 -1.9848124 -1.9848124 -1.9825191 -1.9825191 -1.9798039 -1.9798039 -1.9790968 -1.9790968 -1.9786691 -1.9786691 -1.9769210 -1.9769210 -1.9754795 -1.9754795 -1.9744794 -1.9744794 -1.9729963 -1.9729963 -0.1568136 -0.1568136 -0.0101447 -0.0101447 0.2010922 0.2010922 0.2379317 0.2379317 0.4201000 0.4201000 0.4540154 0.4540154 0.4973745 0.4973745 0.5678427 0.5678427 0.6121404 0.6121404 0.6770328 0.6770328 0.7824018 0.7824018 0.8886244 0.8886244 0.9384816 0.9384816 1.1091560 1.1091560 1.1505051 1.1505051 1.1961569 1.1961569 1.3002888 1.3002888 1.5323672 1.5323672 1.5402984 1.5402984 1.7582035 1.7582035 1.8742604 1.8742604 1.8953993 1.8953993 1.9611257 1.9611257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32995 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851619 -1.9851619 -1.9848128 -1.9848128 -1.9825190 -1.9825190 -1.9798037 -1.9798037 -1.9790971 -1.9790971 -1.9786689 -1.9786689 -1.9769208 -1.9769208 -1.9754799 -1.9754799 -1.9744798 -1.9744798 -1.9729960 -1.9729960 -0.1568514 -0.1568514 -0.0101231 -0.0101231 0.2012147 0.2012147 0.2380489 0.2380489 0.4200324 0.4200324 0.4540312 0.4540312 0.4970130 0.4970130 0.5678383 0.5678383 0.6120461 0.6120461 0.6771013 0.6771013 0.7821874 0.7821874 0.8887978 0.8887978 0.9386950 0.9386950 1.1093078 1.1093078 1.1504132 1.1504132 1.1964454 1.1964454 1.3008828 1.3008828 1.5317205 1.5317205 1.5397366 1.5397366 1.7590157 1.7590157 1.8743707 1.8743707 1.8943124 1.8943124 1.9604683 1.9604683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32883 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851617 -1.9851617 -1.9848132 -1.9848132 -1.9825190 -1.9825190 -1.9798034 -1.9798034 -1.9790974 -1.9790974 -1.9786688 -1.9786688 -1.9769207 -1.9769207 -1.9754803 -1.9754803 -1.9744801 -1.9744801 -1.9729957 -1.9729957 -0.1568893 -0.1568893 -0.0101015 -0.0101015 0.2013381 0.2013381 0.2381665 0.2381665 0.4199646 0.4199646 0.4540459 0.4540459 0.4966517 0.4966517 0.5678334 0.5678334 0.6119514 0.6119514 0.6771696 0.6771696 0.7819735 0.7819735 0.8889720 0.8889720 0.9389075 0.9389075 1.1094599 1.1094599 1.1503206 1.1503206 1.1967395 1.1967395 1.3014776 1.3014776 1.5310723 1.5310723 1.5391769 1.5391769 1.7598259 1.7598259 1.8744510 1.8744510 1.8932380 1.8932380 1.9598344 1.9598344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32770 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851615 -1.9851615 -1.9848136 -1.9848136 -1.9825190 -1.9825190 -1.9798032 -1.9798032 -1.9790977 -1.9790977 -1.9786687 -1.9786687 -1.9769205 -1.9769205 -1.9754806 -1.9754806 -1.9744805 -1.9744805 -1.9729954 -1.9729954 -0.1569273 -0.1569273 -0.0100798 -0.0100798 0.2014623 0.2014623 0.2382846 0.2382846 0.4198969 0.4198969 0.4540595 0.4540595 0.4962906 0.4962906 0.5678279 0.5678279 0.6118563 0.6118563 0.6772378 0.6772378 0.7817600 0.7817600 0.8891470 0.8891470 0.9391190 0.9391190 1.1096123 1.1096123 1.1502273 1.1502273 1.1970391 1.1970391 1.3020733 1.3020733 1.5304227 1.5304227 1.5386192 1.5386192 1.7606337 1.7606337 1.8744992 1.8744992 1.8921778 1.8921778 1.9592245 1.9592245 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32658 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851613 -1.9851613 -1.9848141 -1.9848141 -1.9825190 -1.9825190 -1.9798029 -1.9798029 -1.9790980 -1.9790980 -1.9786685 -1.9786685 -1.9769204 -1.9769204 -1.9754810 -1.9754810 -1.9744808 -1.9744808 -1.9729951 -1.9729951 -0.1569654 -0.1569654 -0.0100581 -0.0100581 0.2015873 0.2015873 0.2384031 0.2384031 0.4198291 0.4198291 0.4540720 0.4540720 0.4959297 0.4959297 0.5678219 0.5678219 0.6117609 0.6117609 0.6773058 0.6773058 0.7815470 0.7815470 0.8893227 0.8893227 0.9393296 0.9393296 1.1097649 1.1097649 1.1501334 1.1501334 1.1973441 1.1973441 1.3026699 1.3026699 1.5297716 1.5297716 1.5380637 1.5380637 1.7614392 1.7614392 1.8745128 1.8745128 1.8911336 1.8911336 1.9586394 1.9586394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32545 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851611 -1.9851611 -1.9848145 -1.9848145 -1.9825190 -1.9825190 -1.9798027 -1.9798027 -1.9790983 -1.9790983 -1.9786684 -1.9786684 -1.9769202 -1.9769202 -1.9754814 -1.9754814 -1.9744812 -1.9744812 -1.9729948 -1.9729948 -0.1570037 -0.1570037 -0.0100364 -0.0100364 0.2017132 0.2017132 0.2385221 0.2385221 0.4197613 0.4197613 0.4540833 0.4540833 0.4955691 0.4955691 0.5678153 0.5678153 0.6116651 0.6116651 0.6773736 0.6773736 0.7813344 0.7813344 0.8894991 0.8894991 0.9395392 0.9395392 1.1099177 1.1099177 1.1500390 1.1500390 1.1976545 1.1976545 1.3032672 1.3032672 1.5291192 1.5291192 1.5375103 1.5375103 1.7622421 1.7622421 1.8744891 1.8744891 1.8901077 1.8901077 1.9580796 1.9580796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32432 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851609 -1.9851609 -1.9848149 -1.9848149 -1.9825190 -1.9825190 -1.9798024 -1.9798024 -1.9790986 -1.9790986 -1.9786683 -1.9786683 -1.9769201 -1.9769201 -1.9754818 -1.9754818 -1.9744816 -1.9744816 -1.9729946 -1.9729946 -0.1570421 -0.1570421 -0.0100147 -0.0100147 0.2018400 0.2018400 0.2386414 0.2386414 0.4196935 0.4196935 0.4540933 0.4540933 0.4952088 0.4952088 0.5678081 0.5678081 0.6115689 0.6115689 0.6774412 0.6774412 0.7811224 0.7811224 0.8896762 0.8896762 0.9397478 0.9397478 1.1100706 1.1100706 1.1499443 1.1499443 1.1979700 1.1979700 1.3038654 1.3038654 1.5284653 1.5284653 1.5369592 1.5369592 1.7630422 1.7630422 1.8744251 1.8744251 1.8891027 1.8891027 1.9575458 1.9575458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32320 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851607 -1.9851607 -1.9848153 -1.9848153 -1.9825190 -1.9825190 -1.9798022 -1.9798022 -1.9790989 -1.9790989 -1.9786681 -1.9786681 -1.9769199 -1.9769199 -1.9754822 -1.9754822 -1.9744819 -1.9744819 -1.9729943 -1.9729943 -0.1570805 -0.1570805 -0.0099929 -0.0099929 0.2019675 0.2019675 0.2387612 0.2387612 0.4196257 0.4196257 0.4541021 0.4541021 0.4948489 0.4948489 0.5678005 0.5678005 0.6114724 0.6114724 0.6775087 0.6775087 0.7809108 0.7809108 0.8898541 0.8898541 0.9399553 0.9399553 1.1102236 1.1102236 1.1498494 1.1498494 1.1982908 1.1982908 1.3044645 1.3044645 1.5278099 1.5278099 1.5364102 1.5364102 1.7638395 1.7638395 1.8743177 1.8743177 1.8881213 1.8881213 1.9570385 1.9570385 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32207 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851604 -1.9851604 -1.9848157 -1.9848157 -1.9825190 -1.9825190 -1.9798019 -1.9798019 -1.9790991 -1.9790991 -1.9786680 -1.9786680 -1.9769198 -1.9769198 -1.9754825 -1.9754825 -1.9744823 -1.9744823 -1.9729940 -1.9729940 -0.1571191 -0.1571191 -0.0099711 -0.0099711 0.2020959 0.2020959 0.2388813 0.2388813 0.4195578 0.4195578 0.4541097 0.4541097 0.4944894 0.4944894 0.5677922 0.5677922 0.6113755 0.6113755 0.6775760 0.6775760 0.7806998 0.7806998 0.8900326 0.8900326 0.9401619 0.9401619 1.1103767 1.1103767 1.1497544 1.1497544 1.1986166 1.1986166 1.3050643 1.3050643 1.5271532 1.5271532 1.5358636 1.5358636 1.7646337 1.7646337 1.8741632 1.8741632 1.8871668 1.8871668 1.9565582 1.9565582 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32095 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851602 -1.9851602 -1.9848162 -1.9848162 -1.9825190 -1.9825190 -1.9798017 -1.9798017 -1.9790994 -1.9790994 -1.9786679 -1.9786679 -1.9769196 -1.9769196 -1.9754829 -1.9754829 -1.9744826 -1.9744826 -1.9729937 -1.9729937 -0.1571578 -0.1571578 -0.0099493 -0.0099493 0.2022252 0.2022252 0.2390019 0.2390019 0.4194899 0.4194899 0.4541158 0.4541158 0.4941304 0.4941304 0.5677834 0.5677834 0.6112782 0.6112782 0.6776431 0.6776431 0.7804893 0.7804893 0.8902117 0.8902117 0.9403674 0.9403674 1.1105298 1.1105298 1.1496594 1.1496594 1.1989474 1.1989474 1.3056649 1.3056649 1.5264951 1.5264951 1.5353192 1.5353192 1.7654246 1.7654246 1.8739581 1.8739581 1.8862425 1.8862425 1.9561055 1.9561055 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31982 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851600 -1.9851600 -1.9848166 -1.9848166 -1.9825190 -1.9825190 -1.9798014 -1.9798014 -1.9790997 -1.9790997 -1.9786677 -1.9786677 -1.9769195 -1.9769195 -1.9754833 -1.9754833 -1.9744830 -1.9744830 -1.9729934 -1.9729934 -0.1571966 -0.1571966 -0.0099275 -0.0099275 0.2023553 0.2023553 0.2391228 0.2391228 0.4194220 0.4194220 0.4541206 0.4541206 0.4937719 0.4937719 0.5677741 0.5677741 0.6111806 0.6111806 0.6777100 0.6777100 0.7802793 0.7802793 0.8903916 0.8903916 0.9405719 0.9405719 1.1106829 1.1106829 1.1495644 1.1495644 1.1992832 1.1992832 1.3062664 1.3062664 1.5258356 1.5258356 1.5347771 1.5347771 1.7662121 1.7662121 1.8736985 1.8736985 1.8853518 1.8853518 1.9556809 1.9556809 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31869 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851598 -1.9851598 -1.9848170 -1.9848170 -1.9825190 -1.9825190 -1.9798012 -1.9798012 -1.9791000 -1.9791000 -1.9786676 -1.9786676 -1.9769193 -1.9769193 -1.9754837 -1.9754837 -1.9744833 -1.9744833 -1.9729930 -1.9729930 -0.1572355 -0.1572355 -0.0099057 -0.0099057 0.2024862 0.2024862 0.2392442 0.2392442 0.4193541 0.4193541 0.4541240 0.4541240 0.4934140 0.4934140 0.5677643 0.5677643 0.6110827 0.6110827 0.6777767 0.6777767 0.7800699 0.7800699 0.8905720 0.8905720 0.9407754 0.9407754 1.1108359 1.1108359 1.1494697 1.1494697 1.1996237 1.1996237 1.3068686 1.3068686 1.5251747 1.5251747 1.5342373 1.5342373 1.7669959 1.7669959 1.8733813 1.8733813 1.8844979 1.8844979 1.9552846 1.9552846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31757 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851596 -1.9851596 -1.9848174 -1.9848174 -1.9825190 -1.9825190 -1.9798009 -1.9798009 -1.9791003 -1.9791003 -1.9786675 -1.9786675 -1.9769192 -1.9769192 -1.9754841 -1.9754841 -1.9744837 -1.9744837 -1.9729927 -1.9729927 -0.1572745 -0.1572745 -0.0098838 -0.0098838 0.2026180 0.2026180 0.2393659 0.2393659 0.4192862 0.4192862 0.4541260 0.4541260 0.4930568 0.4930568 0.5677539 0.5677539 0.6109844 0.6109844 0.6778432 0.6778432 0.7798610 0.7798610 0.8907531 0.8907531 0.9409777 0.9409777 1.1109888 1.1109888 1.1493753 1.1493753 1.1999690 1.1999690 1.3074717 1.3074717 1.5245124 1.5245124 1.5336998 1.5336998 1.7677758 1.7677758 1.8730034 1.8730034 1.8836835 1.8836835 1.9549172 1.9549172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31644 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851593 -1.9851593 -1.9848179 -1.9848179 -1.9825189 -1.9825189 -1.9798007 -1.9798007 -1.9791006 -1.9791006 -1.9786673 -1.9786673 -1.9769190 -1.9769190 -1.9754845 -1.9754845 -1.9744841 -1.9744841 -1.9729924 -1.9729924 -0.1573136 -0.1573136 -0.0098619 -0.0098619 0.2027506 0.2027506 0.2394880 0.2394880 0.4192183 0.4192183 0.4541264 0.4541264 0.4927002 0.4927002 0.5677429 0.5677429 0.6108858 0.6108858 0.6779096 0.6779096 0.7796528 0.7796528 0.8909348 0.8909348 0.9411790 0.9411790 1.1111416 1.1111416 1.1492814 1.1492814 1.2003190 1.2003190 1.3080755 1.3080755 1.5238488 1.5238488 1.5331647 1.5331647 1.7685515 1.7685515 1.8725630 1.8725630 1.8829104 1.8829104 1.9545789 1.9545789 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31532 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851591 -1.9851591 -1.9848183 -1.9848183 -1.9825189 -1.9825189 -1.9798004 -1.9798004 -1.9791009 -1.9791009 -1.9786672 -1.9786672 -1.9769188 -1.9769188 -1.9754849 -1.9754849 -1.9744844 -1.9744844 -1.9729921 -1.9729921 -0.1573528 -0.1573528 -0.0098400 -0.0098400 0.2028840 0.2028840 0.2396104 0.2396104 0.4191504 0.4191504 0.4541254 0.4541254 0.4923444 0.4923444 0.5677315 0.5677315 0.6107868 0.6107868 0.6779757 0.6779757 0.7794451 0.7794451 0.8911171 0.8911171 0.9413792 0.9413792 1.1112942 1.1112942 1.1491880 1.1491880 1.2006736 1.2006736 1.3086801 1.3086801 1.5231840 1.5231840 1.5326319 1.5326319 1.7693228 1.7693228 1.8720596 1.8720596 1.8821792 1.8821792 1.9542700 1.9542700 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31419 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851589 -1.9851589 -1.9848187 -1.9848187 -1.9825189 -1.9825189 -1.9798001 -1.9798001 -1.9791012 -1.9791012 -1.9786671 -1.9786671 -1.9769187 -1.9769187 -1.9754852 -1.9754852 -1.9744848 -1.9744848 -1.9729918 -1.9729918 -0.1573921 -0.1573921 -0.0098181 -0.0098181 0.2030182 0.2030182 0.2397333 0.2397333 0.4190825 0.4190825 0.4541227 0.4541227 0.4919893 0.4919893 0.5677194 0.5677194 0.6106876 0.6106876 0.6780416 0.6780416 0.7792381 0.7792381 0.8913000 0.8913000 0.9415783 0.9415783 1.1114466 1.1114466 1.1490953 1.1490953 1.2010327 1.2010327 1.3092855 1.3092855 1.5225178 1.5225178 1.5321015 1.5321015 1.7700895 1.7700895 1.8714943 1.8714943 1.8814887 1.8814887 1.9539907 1.9539907 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31306 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851586 -1.9851586 -1.9848192 -1.9848192 -1.9825189 -1.9825189 -1.9797999 -1.9797999 -1.9791015 -1.9791015 -1.9786669 -1.9786669 -1.9769185 -1.9769185 -1.9754856 -1.9754856 -1.9744851 -1.9744851 -1.9729915 -1.9729915 -0.1574314 -0.1574314 -0.0097962 -0.0097962 0.2031533 0.2031533 0.2398564 0.2398564 0.4190146 0.4190146 0.4541184 0.4541184 0.4916352 0.4916352 0.5677069 0.5677069 0.6105879 0.6105879 0.6781073 0.6781073 0.7790317 0.7790317 0.8914835 0.8914835 0.9417762 0.9417762 1.1115986 1.1115986 1.1490034 1.1490034 1.2013962 1.2013962 1.3098917 1.3098917 1.5218503 1.5218503 1.5315734 1.5315734 1.7708511 1.7708511 1.8708697 1.8708697 1.8808366 1.8808366 1.9537411 1.9537411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31194 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851584 -1.9851584 -1.9848196 -1.9848196 -1.9825189 -1.9825189 -1.9797996 -1.9797996 -1.9791018 -1.9791018 -1.9786668 -1.9786668 -1.9769183 -1.9769183 -1.9754860 -1.9754860 -1.9744855 -1.9744855 -1.9729912 -1.9729912 -0.1574709 -0.1574709 -0.0097743 -0.0097743 0.2032892 0.2032892 0.2399800 0.2399800 0.4189467 0.4189467 0.4541124 0.4541124 0.4912819 0.4912819 0.5676938 0.5676938 0.6104880 0.6104880 0.6781728 0.6781728 0.7788259 0.7788259 0.8916675 0.8916675 0.9419731 0.9419731 1.1117504 1.1117504 1.1489124 1.1489124 1.2017641 1.2017641 1.3104986 1.3104986 1.5211817 1.5211817 1.5310477 1.5310477 1.7716075 1.7716075 1.8701900 1.8701900 1.8802188 1.8802188 1.9535213 1.9535213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31081 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851582 -1.9851582 -1.9848200 -1.9848200 -1.9825189 -1.9825189 -1.9797993 -1.9797993 -1.9791021 -1.9791021 -1.9786667 -1.9786667 -1.9769182 -1.9769182 -1.9754864 -1.9754864 -1.9744859 -1.9744859 -1.9729909 -1.9729909 -0.1575104 -0.1575104 -0.0097524 -0.0097524 0.2034260 0.2034260 0.2401038 0.2401038 0.4188788 0.4188788 0.4541048 0.4541048 0.4909297 0.4909297 0.5676802 0.5676802 0.6103878 0.6103878 0.6782380 0.6782380 0.7786208 0.7786208 0.8918520 0.8918520 0.9421688 0.9421688 1.1119017 1.1119017 1.1488224 1.1488224 1.2021363 1.2021363 1.3111063 1.3111063 1.5205118 1.5205118 1.5305244 1.5305244 1.7723583 1.7723583 1.8694605 1.8694605 1.8796304 1.8796304 1.9533314 1.9533314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30968 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851579 -1.9851579 -1.9848205 -1.9848205 -1.9825189 -1.9825189 -1.9797990 -1.9797990 -1.9791023 -1.9791023 -1.9786665 -1.9786665 -1.9769180 -1.9769180 -1.9754868 -1.9754868 -1.9744862 -1.9744862 -1.9729905 -1.9729905 -0.1575501 -0.1575501 -0.0097304 -0.0097304 0.2035635 0.2035635 0.2402280 0.2402280 0.4188110 0.4188110 0.4540953 0.4540953 0.4905784 0.4905784 0.5676661 0.5676661 0.6102873 0.6102873 0.6783031 0.6783031 0.7784163 0.7784163 0.8920371 0.8920371 0.9423633 0.9423633 1.1120526 1.1120526 1.1487335 1.1487335 1.2025128 1.2025128 1.3117148 1.3117148 1.5198407 1.5198407 1.5300035 1.5300035 1.7731032 1.7731032 1.8686870 1.8686870 1.8790658 1.8790658 1.9531712 1.9531712 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30856 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851577 -1.9851577 -1.9848209 -1.9848209 -1.9825189 -1.9825189 -1.9797988 -1.9797988 -1.9791026 -1.9791026 -1.9786664 -1.9786664 -1.9769178 -1.9769178 -1.9754872 -1.9754872 -1.9744866 -1.9744866 -1.9729902 -1.9729902 -0.1575898 -0.1575898 -0.0097085 -0.0097085 0.2037019 0.2037019 0.2403526 0.2403526 0.4187431 0.4187431 0.4540840 0.4540840 0.4902283 0.4902283 0.5676515 0.5676515 0.6101864 0.6101864 0.6783679 0.6783679 0.7782125 0.7782125 0.8922227 0.8922227 0.9425567 0.9425567 1.1122030 1.1122030 1.1486459 1.1486459 1.2028933 1.2028933 1.3123240 1.3123240 1.5191685 1.5191685 1.5294849 1.5294849 1.7738417 1.7738417 1.8678757 1.8678757 1.8785195 1.8785195 1.9530407 1.9530407 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30743 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851574 -1.9851574 -1.9848214 -1.9848214 -1.9825188 -1.9825188 -1.9797985 -1.9797985 -1.9791029 -1.9791029 -1.9786662 -1.9786662 -1.9769177 -1.9769177 -1.9754876 -1.9754876 -1.9744870 -1.9744870 -1.9729899 -1.9729899 -0.1576296 -0.1576296 -0.0096865 -0.0096865 0.2038411 0.2038411 0.2404774 0.2404774 0.4186753 0.4186753 0.4540708 0.4540708 0.4898794 0.4898794 0.5676363 0.5676363 0.6100853 0.6100853 0.6784325 0.6784325 0.7780094 0.7780094 0.8924088 0.8924088 0.9427489 0.9427489 1.1123528 1.1123528 1.1485596 1.1485596 1.2032780 1.2032780 1.3129339 1.3129339 1.5184952 1.5184952 1.5289688 1.5289688 1.7745735 1.7745735 1.8670326 1.8670326 1.8779860 1.8779860 1.9529397 1.9529397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30631 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851572 -1.9851572 -1.9848218 -1.9848218 -1.9825188 -1.9825188 -1.9797982 -1.9797982 -1.9791032 -1.9791032 -1.9786661 -1.9786661 -1.9769175 -1.9769175 -1.9754880 -1.9754880 -1.9744873 -1.9744873 -1.9729896 -1.9729896 -0.1576694 -0.1576694 -0.0096646 -0.0096646 0.2039812 0.2039812 0.2406026 0.2406026 0.4186074 0.4186074 0.4540558 0.4540558 0.4895317 0.4895317 0.5676206 0.5676206 0.6099838 0.6099838 0.6784969 0.6784969 0.7778070 0.7778070 0.8925954 0.8925954 0.9429400 0.9429400 1.1125020 1.1125020 1.1484748 1.1484748 1.2036666 1.2036666 1.3135446 1.3135446 1.5178208 1.5178208 1.5284549 1.5284549 1.7752982 1.7752982 1.8661633 1.8661633 1.8774604 1.8774604 1.9528680 1.9528680 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30518 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851569 -1.9851569 -1.9848223 -1.9848223 -1.9825188 -1.9825188 -1.9797979 -1.9797979 -1.9791035 -1.9791035 -1.9786660 -1.9786660 -1.9769173 -1.9769173 -1.9754884 -1.9754884 -1.9744877 -1.9744877 -1.9729892 -1.9729892 -0.1577094 -0.1577094 -0.0096426 -0.0096426 0.2041220 0.2041220 0.2407281 0.2407281 0.4185396 0.4185396 0.4540387 0.4540387 0.4891853 0.4891853 0.5676044 0.5676044 0.6098821 0.6098821 0.6785610 0.6785610 0.7776053 0.7776053 0.8927825 0.8927825 0.9431298 0.9431298 1.1126505 1.1126505 1.1483915 1.1483915 1.2040592 1.2040592 1.3141560 1.3141560 1.5171454 1.5171454 1.5279435 1.5279435 1.7760153 1.7760153 1.8652727 1.8652727 1.8769384 1.8769384 1.9528253 1.9528253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30405 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851567 -1.9851567 -1.9848227 -1.9848227 -1.9825188 -1.9825188 -1.9797976 -1.9797976 -1.9791038 -1.9791038 -1.9786658 -1.9786658 -1.9769172 -1.9769172 -1.9754888 -1.9754888 -1.9744880 -1.9744880 -1.9729889 -1.9729889 -0.1577494 -0.1577494 -0.0096207 -0.0096207 0.2042637 0.2042637 0.2408539 0.2408539 0.4184718 0.4184718 0.4540196 0.4540196 0.4888402 0.4888402 0.5675877 0.5675877 0.6097801 0.6097801 0.6786249 0.6786249 0.7774043 0.7774043 0.8929701 0.8929701 0.9433185 0.9433185 1.1127983 1.1127983 1.1483100 1.1483100 1.2044557 1.2044557 1.3147682 1.3147682 1.5164689 1.5164689 1.5274344 1.5274344 1.7767243 1.7767243 1.8643654 1.8643654 1.8764163 1.8764163 1.9528111 1.9528111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30293 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851564 -1.9851564 -1.9848232 -1.9848232 -1.9825188 -1.9825188 -1.9797974 -1.9797974 -1.9791041 -1.9791041 -1.9786657 -1.9786657 -1.9769170 -1.9769170 -1.9754892 -1.9754892 -1.9744884 -1.9744884 -1.9729886 -1.9729886 -0.1577895 -0.1577895 -0.0095987 -0.0095987 0.2044061 0.2044061 0.2409800 0.2409800 0.4184041 0.4184041 0.4539984 0.4539984 0.4884966 0.4884966 0.5675705 0.5675705 0.6096778 0.6096778 0.6786886 0.6786886 0.7772040 0.7772040 0.8931580 0.8931580 0.9435060 0.9435060 1.1129453 1.1129453 1.1482302 1.1482302 1.2048559 1.2048559 1.3153811 1.3153811 1.5157915 1.5157915 1.5269277 1.5269277 1.7774248 1.7774248 1.8634452 1.8634452 1.8758911 1.8758911 1.9528253 1.9528253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30180 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851562 -1.9851562 -1.9848236 -1.9848236 -1.9825188 -1.9825188 -1.9797971 -1.9797971 -1.9791044 -1.9791044 -1.9786655 -1.9786655 -1.9769168 -1.9769168 -1.9754896 -1.9754896 -1.9744888 -1.9744888 -1.9729883 -1.9729883 -0.1578296 -0.1578296 -0.0095768 -0.0095768 0.2045494 0.2045494 0.2411064 0.2411064 0.4183364 0.4183364 0.4539750 0.4539750 0.4881545 0.4881545 0.5675528 0.5675528 0.6095752 0.6095752 0.6787520 0.6787520 0.7770045 0.7770045 0.8933465 0.8933465 0.9436922 0.9436922 1.1130914 1.1130914 1.1481524 1.1481524 1.2052599 1.2052599 1.3159947 1.3159947 1.5151131 1.5151131 1.5264234 1.5264234 1.7781161 1.7781161 1.8625156 1.8625156 1.8753604 1.8753604 1.9528672 1.9528672 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 112.775063991547 Maximum CPU time: 105.590000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30068 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851559 -1.9851559 -1.9848241 -1.9848241 -1.9825187 -1.9825187 -1.9797968 -1.9797968 -1.9791047 -1.9791047 -1.9786654 -1.9786654 -1.9769166 -1.9769166 -1.9754900 -1.9754900 -1.9744891 -1.9744891 -1.9729879 -1.9729879 -0.1578699 -0.1578699 -0.0095549 -0.0095549 0.2046935 0.2046935 0.2412331 0.2412331 0.4182686 0.4182686 0.4539495 0.4539495 0.4878140 0.4878140 0.5675345 0.5675345 0.6094724 0.6094724 0.6788152 0.6788152 0.7768057 0.7768057 0.8935353 0.8935353 0.9438772 0.9438772 1.1132366 1.1132366 1.1480767 1.1480767 1.2056676 1.2056676 1.3166090 1.3166090 1.5144338 1.5144338 1.5259214 1.5259214 1.7787978 1.7787978 1.8615797 1.8615797 1.8748222 1.8748222 1.9529365 1.9529365 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29955 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851556 -1.9851556 -1.9848245 -1.9848245 -1.9825187 -1.9825187 -1.9797965 -1.9797965 -1.9791050 -1.9791050 -1.9786652 -1.9786652 -1.9769164 -1.9769164 -1.9754904 -1.9754904 -1.9744895 -1.9744895 -1.9729876 -1.9729876 -0.1579101 -0.1579101 -0.0095329 -0.0095329 0.2048384 0.2048384 0.2413600 0.2413600 0.4182010 0.4182010 0.4539216 0.4539216 0.4874752 0.4874752 0.5675158 0.5675158 0.6093693 0.6093693 0.6788781 0.6788781 0.7766077 0.7766077 0.8937246 0.8937246 0.9440610 0.9440610 1.1133808 1.1133808 1.1480030 1.1480030 1.2060789 1.2060789 1.3172240 1.3172240 1.5137536 1.5137536 1.5254218 1.5254218 1.7794691 1.7794691 1.8606399 1.8606399 1.8742751 1.8742751 1.9530326 1.9530326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29842 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851554 -1.9851554 -1.9848250 -1.9848250 -1.9825187 -1.9825187 -1.9797962 -1.9797962 -1.9791053 -1.9791053 -1.9786651 -1.9786651 -1.9769163 -1.9769163 -1.9754908 -1.9754908 -1.9744898 -1.9744898 -1.9729872 -1.9729872 -0.1579505 -0.1579505 -0.0095110 -0.0095110 0.2049841 0.2049841 0.2414873 0.2414873 0.4181333 0.4181333 0.4538914 0.4538914 0.4871380 0.4871380 0.5674966 0.5674966 0.6092660 0.6092660 0.6789408 0.6789408 0.7764104 0.7764104 0.8939142 0.8939142 0.9442436 0.9442436 1.1135239 1.1135239 1.1479317 1.1479317 1.2064937 1.2064937 1.3178397 1.3178397 1.5130726 1.5130726 1.5249245 1.5249245 1.7801295 1.7801295 1.8596986 1.8596986 1.8737180 1.8737180 1.9531549 1.9531549 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29730 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851551 -1.9851551 -1.9848254 -1.9848254 -1.9825187 -1.9825187 -1.9797959 -1.9797959 -1.9791055 -1.9791055 -1.9786650 -1.9786650 -1.9769161 -1.9769161 -1.9754912 -1.9754912 -1.9744902 -1.9744902 -1.9729869 -1.9729869 -0.1579909 -0.1579909 -0.0094891 -0.0094891 0.2051306 0.2051306 0.2416148 0.2416148 0.4180657 0.4180657 0.4538589 0.4538589 0.4868027 0.4868027 0.5674768 0.5674768 0.6091624 0.6091624 0.6790033 0.6790033 0.7762140 0.7762140 0.8941043 0.8941043 0.9444249 0.9444249 1.1136659 1.1136659 1.1478627 1.1478627 1.2069120 1.2069120 1.3184561 1.3184561 1.5123907 1.5123907 1.5244295 1.5244295 1.7807782 1.7807782 1.8587578 1.8587578 1.8731501 1.8731501 1.9533028 1.9533028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29617 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851548 -1.9851548 -1.9848259 -1.9848259 -1.9825187 -1.9825187 -1.9797956 -1.9797956 -1.9791058 -1.9791058 -1.9786648 -1.9786648 -1.9769159 -1.9769159 -1.9754916 -1.9754916 -1.9744906 -1.9744906 -1.9729866 -1.9729866 -0.1580314 -0.1580314 -0.0094672 -0.0094672 0.2052779 0.2052779 0.2417425 0.2417425 0.4179982 0.4179982 0.4538238 0.4538238 0.4864693 0.4864693 0.5674566 0.5674566 0.6090585 0.6090585 0.6790655 0.6790655 0.7760183 0.7760183 0.8942947 0.8942947 0.9446049 0.9446049 1.1138067 1.1138067 1.1477963 1.1477963 1.2073338 1.2073338 1.3190732 1.3190732 1.5117081 1.5117081 1.5239369 1.5239369 1.7814144 1.7814144 1.8578193 1.8578193 1.8725710 1.8725710 1.9534758 1.9534758 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29505 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851546 -1.9851546 -1.9848263 -1.9848263 -1.9825187 -1.9825187 -1.9797953 -1.9797953 -1.9791061 -1.9791061 -1.9786647 -1.9786647 -1.9769157 -1.9769157 -1.9754920 -1.9754920 -1.9744909 -1.9744909 -1.9729862 -1.9729862 -0.1580719 -0.1580719 -0.0094453 -0.0094453 0.2054260 0.2054260 0.2418705 0.2418705 0.4179306 0.4179306 0.4537862 0.4537862 0.4861378 0.4861378 0.5674358 0.5674358 0.6089544 0.6089544 0.6791274 0.6791274 0.7758234 0.7758234 0.8944855 0.8944855 0.9447837 0.9447837 1.1139462 1.1139462 1.1477324 1.1477324 1.2077589 1.2077589 1.3196910 1.3196910 1.5110248 1.5110248 1.5234466 1.5234466 1.7820375 1.7820375 1.8568849 1.8568849 1.8719805 1.8719805 1.9536732 1.9536732 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29392 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851543 -1.9851543 -1.9848268 -1.9848268 -1.9825186 -1.9825186 -1.9797950 -1.9797950 -1.9791064 -1.9791064 -1.9786645 -1.9786645 -1.9769155 -1.9769155 -1.9754924 -1.9754924 -1.9744913 -1.9744913 -1.9729859 -1.9729859 -0.1581125 -0.1581125 -0.0094235 -0.0094235 0.2055750 0.2055750 0.2419988 0.2419988 0.4178631 0.4178631 0.4537461 0.4537461 0.4858084 0.4858084 0.5674146 0.5674146 0.6088501 0.6088501 0.6791891 0.6791891 0.7756293 0.7756293 0.8946766 0.8946766 0.9449612 0.9449612 1.1140843 1.1140843 1.1476713 1.1476713 1.2081873 1.2081873 1.3203094 1.3203094 1.5103408 1.5103408 1.5229586 1.5229586 1.7826465 1.7826465 1.8559559 1.8559559 1.8713785 1.8713785 1.9538943 1.9538943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29279 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851540 -1.9851540 -1.9848273 -1.9848273 -1.9825186 -1.9825186 -1.9797947 -1.9797947 -1.9791067 -1.9791067 -1.9786644 -1.9786644 -1.9769153 -1.9769153 -1.9754928 -1.9754928 -1.9744917 -1.9744917 -1.9729855 -1.9729855 -0.1581531 -0.1581531 -0.0094016 -0.0094016 0.2057247 0.2057247 0.2421273 0.2421273 0.4177957 0.4177957 0.4537032 0.4537032 0.4854811 0.4854811 0.5673929 0.5673929 0.6087456 0.6087456 0.6792505 0.6792505 0.7754360 0.7754360 0.8948681 0.8948681 0.9451374 0.9451374 1.1142210 1.1142210 1.1476130 1.1476130 1.2086189 1.2086189 1.3209286 1.3209286 1.5096562 1.5096562 1.5224729 1.5224729 1.7832405 1.7832405 1.8550340 1.8550340 1.8707652 1.8707652 1.9541385 1.9541385 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29167 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392554 -3.2392554 -3.2138477 -3.2138477 -1.9851213 -1.9851213 -1.9848241 -1.9848241 -1.9825181 -1.9825181 -1.9797935 -1.9797935 -1.9790950 -1.9790950 -1.9786610 -1.9786610 -1.9769127 -1.9769127 -1.9754815 -1.9754815 -1.9744903 -1.9744903 -1.9729583 -1.9729583 -0.1581938 -0.1581938 -0.0093796 -0.0093796 0.2058757 0.2058757 0.2422568 0.2422568 0.4177284 0.4177284 0.4536612 0.4536612 0.4851582 0.4851582 0.5673716 0.5673716 0.6086425 0.6086425 0.6793118 0.6793118 0.7752486 0.7752486 0.8950605 0.8950605 0.9453127 0.9453127 1.1143563 1.1143563 1.1475583 1.1475583 1.2090541 1.2090541 1.3215491 1.3215491 1.5089718 1.5089718 1.5219913 1.5219913 1.7838194 1.7838194 1.8541244 1.8541244 1.8701420 1.8701420 1.9544088 1.9544088 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4046.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29054 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392554 -3.2392554 -3.2138477 -3.2138477 -1.9851211 -1.9851211 -1.9848246 -1.9848246 -1.9825181 -1.9825181 -1.9797932 -1.9797932 -1.9790953 -1.9790953 -1.9786608 -1.9786608 -1.9769125 -1.9769125 -1.9754819 -1.9754819 -1.9744907 -1.9744907 -1.9729580 -1.9729580 -0.1582345 -0.1582345 -0.0093577 -0.0093577 0.2060270 0.2060270 0.2423857 0.2423857 0.4176610 0.4176610 0.4536128 0.4536128 0.4848353 0.4848353 0.5673489 0.5673489 0.6085375 0.6085375 0.6793728 0.6793728 0.7750570 0.7750570 0.8952526 0.8952526 0.9454864 0.9454864 1.1144899 1.1144899 1.1475061 1.1475061 1.2094921 1.2094921 1.3221696 1.3221696 1.5082860 1.5082860 1.5215102 1.5215102 1.7843805 1.7843805 1.8532202 1.8532202 1.8695070 1.8695070 1.9546973 1.9546973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28941 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392554 -3.2392554 -3.2138477 -3.2138477 -1.9851209 -1.9851209 -1.9848251 -1.9848251 -1.9825181 -1.9825181 -1.9797929 -1.9797929 -1.9790957 -1.9790957 -1.9786607 -1.9786607 -1.9769123 -1.9769123 -1.9754824 -1.9754824 -1.9744911 -1.9744911 -1.9729577 -1.9729577 -0.1582752 -0.1582752 -0.0093359 -0.0093359 0.2061791 0.2061791 0.2425149 0.2425149 0.4175937 0.4175937 0.4535616 0.4535616 0.4845148 0.4845148 0.5673257 0.5673257 0.6084323 0.6084323 0.6794334 0.6794334 0.7748662 0.7748662 0.8954450 0.8954450 0.9456588 0.9456588 1.1146219 1.1146219 1.1474570 1.1474570 1.2099331 1.2099331 1.3227907 1.3227907 1.5075996 1.5075996 1.5210314 1.5210314 1.7849237 1.7849237 1.8523267 1.8523267 1.8688619 1.8688619 1.9550067 1.9550067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28829 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392554 -3.2392554 -3.2138477 -3.2138477 -1.9851207 -1.9851207 -1.9848255 -1.9848255 -1.9825181 -1.9825181 -1.9797926 -1.9797926 -1.9790960 -1.9790960 -1.9786605 -1.9786605 -1.9769121 -1.9769121 -1.9754828 -1.9754828 -1.9744914 -1.9744914 -1.9729574 -1.9729574 -0.1583161 -0.1583161 -0.0093141 -0.0093141 0.2063319 0.2063319 0.2426443 0.2426443 0.4175265 0.4175265 0.4535074 0.4535074 0.4841968 0.4841968 0.5673021 0.5673021 0.6083269 0.6083269 0.6794938 0.6794938 0.7746763 0.7746763 0.8956376 0.8956376 0.9458299 0.9458299 1.1147522 1.1147522 1.1474113 1.1474113 1.2103771 1.2103771 1.3234124 1.3234124 1.5069126 1.5069126 1.5205549 1.5205549 1.7854478 1.7854478 1.8514451 1.8514451 1.8682073 1.8682073 1.9553366 1.9553366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28716 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392554 -3.2392554 -3.2138477 -3.2138477 -1.9851204 -1.9851204 -1.9848260 -1.9848260 -1.9825181 -1.9825181 -1.9797923 -1.9797923 -1.9790963 -1.9790963 -1.9786604 -1.9786604 -1.9769119 -1.9769119 -1.9754833 -1.9754833 -1.9744918 -1.9744918 -1.9729570 -1.9729570 -0.1583569 -0.1583569 -0.0092924 -0.0092924 0.2064856 0.2064856 0.2427740 0.2427740 0.4174592 0.4174592 0.4534502 0.4534502 0.4838813 0.4838813 0.5672780 0.5672780 0.6082212 0.6082212 0.6795539 0.6795539 0.7744872 0.7744872 0.8958306 0.8958306 0.9459996 0.9459996 1.1148806 1.1148806 1.1473689 1.1473689 1.2108241 1.2108241 1.3240348 1.3240348 1.5062253 1.5062253 1.5200807 1.5200807 1.7859515 1.7859515 1.8505765 1.8505765 1.8675440 1.8675440 1.9556862 1.9556862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4046.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28604 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392554 -3.2392554 -3.2138477 -3.2138477 -1.9851202 -1.9851202 -1.9848265 -1.9848265 -1.9825181 -1.9825181 -1.9797920 -1.9797920 -1.9790966 -1.9790966 -1.9786602 -1.9786602 -1.9769117 -1.9769117 -1.9754837 -1.9754837 -1.9744921 -1.9744921 -1.9729567 -1.9729567 -0.1583978 -0.1583978 -0.0092706 -0.0092706 0.2066400 0.2066400 0.2429038 0.2429038 0.4173921 0.4173921 0.4533898 0.4533898 0.4835685 0.4835685 0.5672534 0.5672534 0.6081154 0.6081154 0.6796138 0.6796138 0.7742990 0.7742990 0.8960238 0.8960238 0.9461681 0.9461681 1.1150071 1.1150071 1.1473301 1.1473301 1.2112740 1.2112740 1.3246578 1.3246578 1.5055374 1.5055374 1.5196087 1.5196087 1.7864337 1.7864337 1.8497220 1.8497220 1.8668729 1.8668729 1.9560548 1.9560548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28491 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392554 -3.2392554 -3.2138477 -3.2138477 -1.9851200 -1.9851200 -1.9848270 -1.9848270 -1.9825180 -1.9825180 -1.9797917 -1.9797917 -1.9790969 -1.9790969 -1.9786601 -1.9786601 -1.9769115 -1.9769115 -1.9754842 -1.9754842 -1.9744925 -1.9744925 -1.9729564 -1.9729564 -0.1584387 -0.1584387 -0.0092489 -0.0092489 0.2067952 0.2067952 0.2430338 0.2430338 0.4173249 0.4173249 0.4533263 0.4533263 0.4832583 0.4832583 0.5672283 0.5672283 0.6080094 0.6080094 0.6796734 0.6796734 0.7741116 0.7741116 0.8962173 0.8962173 0.9463352 0.9463352 1.1151317 1.1151317 1.1472949 1.1472949 1.2117267 1.2117267 1.3252814 1.3252814 1.5048492 1.5048492 1.5191390 1.5191390 1.7868930 1.7868930 1.8488827 1.8488827 1.8661947 1.8661947 1.9564418 1.9564418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28378 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392554 -3.2392554 -3.2138477 -3.2138477 -1.9851198 -1.9851198 -1.9848275 -1.9848275 -1.9825180 -1.9825180 -1.9797914 -1.9797914 -1.9790973 -1.9790973 -1.9786599 -1.9786599 -1.9769113 -1.9769113 -1.9754846 -1.9754846 -1.9744929 -1.9744929 -1.9729561 -1.9729561 -0.1584797 -0.1584797 -0.0092272 -0.0092272 0.2069511 0.2069511 0.2431640 0.2431640 0.4172579 0.4172579 0.4532596 0.4532596 0.4829510 0.4829510 0.5672027 0.5672027 0.6079032 0.6079032 0.6797327 0.6797327 0.7739251 0.7739251 0.8964110 0.8964110 0.9465010 0.9465010 1.1152542 1.1152542 1.1472635 1.1472635 1.2121822 1.2121822 1.3259057 1.3259057 1.5041606 1.5041606 1.5186716 1.5186716 1.7873281 1.7873281 1.8480595 1.8480595 1.8655106 1.8655106 1.9568466 1.9568466 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28266 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392554 -3.2392554 -3.2138477 -3.2138477 -1.9851195 -1.9851195 -1.9848280 -1.9848280 -1.9825180 -1.9825180 -1.9797911 -1.9797911 -1.9790976 -1.9790976 -1.9786597 -1.9786597 -1.9769110 -1.9769110 -1.9754851 -1.9754851 -1.9744932 -1.9744932 -1.9729557 -1.9729557 -0.1585207 -0.1585207 -0.0092056 -0.0092056 0.2071079 0.2071079 0.2432944 0.2432944 0.4171909 0.4171909 0.4531896 0.4531896 0.4826465 0.4826465 0.5671767 0.5671767 0.6077969 0.6077969 0.6797918 0.6797918 0.7737395 0.7737395 0.8966049 0.8966049 0.9466655 0.9466655 1.1153746 1.1153746 1.1472359 1.1472359 1.2126405 1.2126405 1.3265306 1.3265306 1.5034717 1.5034717 1.5182064 1.5182064 1.7877377 1.7877377 1.8472534 1.8472534 1.8648215 1.8648215 1.9572685 1.9572685 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28153 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392554 -3.2392554 -3.2138477 -3.2138477 -1.9851193 -1.9851193 -1.9848284 -1.9848284 -1.9825180 -1.9825180 -1.9797908 -1.9797908 -1.9790979 -1.9790979 -1.9786596 -1.9786596 -1.9769108 -1.9769108 -1.9754855 -1.9754855 -1.9744936 -1.9744936 -1.9729554 -1.9729554 -0.1585617 -0.1585617 -0.0091839 -0.0091839 0.2072654 0.2072654 0.2434250 0.2434250 0.4171239 0.4171239 0.4531162 0.4531162 0.4823450 0.4823450 0.5671502 0.5671502 0.6076903 0.6076903 0.6798506 0.6798506 0.7735548 0.7735548 0.8967990 0.8967990 0.9468286 0.9468286 1.1154928 1.1154928 1.1472123 1.1472123 1.2131014 1.2131014 1.3271561 1.3271561 1.5027825 1.5027825 1.5177435 1.5177435 1.7881202 1.7881202 1.8464652 1.8464652 1.8641287 1.8641287 1.9577069 1.9577069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28041 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392554 -3.2392554 -3.2138477 -3.2138477 -1.9851191 -1.9851191 -1.9848289 -1.9848289 -1.9825180 -1.9825180 -1.9797904 -1.9797904 -1.9790982 -1.9790982 -1.9786594 -1.9786594 -1.9769106 -1.9769106 -1.9754860 -1.9754860 -1.9744939 -1.9744939 -1.9729551 -1.9729551 -0.1586028 -0.1586028 -0.0091623 -0.0091623 0.2074236 0.2074236 0.2435557 0.2435557 0.4170570 0.4170570 0.4530393 0.4530393 0.4820466 0.4820466 0.5671233 0.5671233 0.6075836 0.6075836 0.6799091 0.6799091 0.7733709 0.7733709 0.8969934 0.8969934 0.9469904 0.9469904 1.1156087 1.1156087 1.1471928 1.1471928 1.2135650 1.2135650 1.3277821 1.3277821 1.5020931 1.5020931 1.5172828 1.5172828 1.7884742 1.7884742 1.8456959 1.8456959 1.8634334 1.8634334 1.9581611 1.9581611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27928 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392554 -3.2392554 -3.2138477 -3.2138477 -1.9851188 -1.9851188 -1.9848294 -1.9848294 -1.9825180 -1.9825180 -1.9797901 -1.9797901 -1.9790986 -1.9790986 -1.9786593 -1.9786593 -1.9769104 -1.9769104 -1.9754864 -1.9754864 -1.9744943 -1.9744943 -1.9729547 -1.9729547 -0.1586439 -0.1586439 -0.0091407 -0.0091407 0.2075826 0.2075826 0.2436866 0.2436866 0.4169902 0.4169902 0.4529588 0.4529588 0.4817513 0.4817513 0.5670959 0.5670959 0.6074768 0.6074768 0.6799673 0.6799673 0.7731880 0.7731880 0.8971879 0.8971879 0.9471509 0.9471509 1.1157223 1.1157223 1.1471774 1.1471774 1.2140311 1.2140311 1.3284088 1.3284088 1.5014034 1.5014034 1.5168243 1.5168243 1.7887983 1.7887983 1.8449459 1.8449459 1.8627371 1.8627371 1.9586307 1.9586307 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27815 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138477 -3.2138477 -1.9851186 -1.9851186 -1.9848299 -1.9848299 -1.9825179 -1.9825179 -1.9797898 -1.9797898 -1.9790989 -1.9790989 -1.9786591 -1.9786591 -1.9769102 -1.9769102 -1.9754869 -1.9754869 -1.9744947 -1.9744947 -1.9729544 -1.9729544 -0.1586850 -0.1586850 -0.0091192 -0.0091192 0.2077424 0.2077424 0.2438176 0.2438176 0.4169234 0.4169234 0.4528748 0.4528748 0.4814593 0.4814593 0.5670680 0.5670680 0.6073697 0.6073697 0.6800253 0.6800253 0.7730059 0.7730059 0.8973827 0.8973827 0.9473100 0.9473100 1.1158334 1.1158334 1.1471663 1.1471663 1.2144998 1.2144998 1.3290361 1.3290361 1.5007135 1.5007135 1.5163681 1.5163681 1.7890908 1.7890908 1.8442161 1.8442161 1.8620410 1.8620410 1.9591150 1.9591150 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27703 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138477 -3.2138477 -1.9851183 -1.9851183 -1.9848304 -1.9848304 -1.9825179 -1.9825179 -1.9797895 -1.9797895 -1.9790992 -1.9790992 -1.9786589 -1.9786589 -1.9769100 -1.9769100 -1.9754873 -1.9754873 -1.9744950 -1.9744950 -1.9729541 -1.9729541 -0.1587261 -0.1587261 -0.0090977 -0.0090977 0.2079030 0.2079030 0.2439488 0.2439488 0.4168567 0.4168567 0.4527871 0.4527871 0.4811705 0.4811705 0.5670397 0.5670397 0.6072626 0.6072626 0.6800830 0.6800830 0.7728248 0.7728248 0.8975775 0.8975775 0.9474678 0.9474678 1.1159420 1.1159420 1.1471596 1.1471596 1.2149709 1.2149709 1.3296639 1.3296639 1.5000235 1.5000235 1.5159141 1.5159141 1.7893505 1.7893505 1.8435067 1.8435067 1.8613470 1.8613470 1.9596135 1.9596135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27590 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138477 -3.2138477 -1.9851181 -1.9851181 -1.9848309 -1.9848309 -1.9825179 -1.9825179 -1.9797892 -1.9797892 -1.9790995 -1.9790995 -1.9786588 -1.9786588 -1.9769098 -1.9769098 -1.9754878 -1.9754878 -1.9744954 -1.9744954 -1.9729537 -1.9729537 -0.1587672 -0.1587672 -0.0090762 -0.0090762 0.2080642 0.2080642 0.2440802 0.2440802 0.4167900 0.4167900 0.4526956 0.4526956 0.4808852 0.4808852 0.5670109 0.5670109 0.6071553 0.6071553 0.6801404 0.6801404 0.7726446 0.7726446 0.8977726 0.8977726 0.9476242 0.9476242 1.1160480 1.1160480 1.1471574 1.1471574 1.2154445 1.2154445 1.3302923 1.3302923 1.4993334 1.4993334 1.5154623 1.5154623 1.7895757 1.7895757 1.8428181 1.8428181 1.8606566 1.8606566 1.9601256 1.9601256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27477 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851178 -1.9851178 -1.9848314 -1.9848314 -1.9825179 -1.9825179 -1.9797888 -1.9797888 -1.9790998 -1.9790998 -1.9786586 -1.9786586 -1.9769096 -1.9769096 -1.9754883 -1.9754883 -1.9744957 -1.9744957 -1.9729534 -1.9729534 -0.1588084 -0.1588084 -0.0090548 -0.0090548 0.2082263 0.2082263 0.2442117 0.2442117 0.4167234 0.4167234 0.4526003 0.4526003 0.4806033 0.4806033 0.5669817 0.5669817 0.6070479 0.6070479 0.6801975 0.6801975 0.7724653 0.7724653 0.8979678 0.8979678 0.9477792 0.9477792 1.1161513 1.1161513 1.1471598 1.1471598 1.2159205 1.2159205 1.3309213 1.3309213 1.4986432 1.4986432 1.5150127 1.5150127 1.7897651 1.7897651 1.8421502 1.8421502 1.8599719 1.8599719 1.9606509 1.9606509 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27365 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851176 -1.9851176 -1.9848319 -1.9848319 -1.9825179 -1.9825179 -1.9797885 -1.9797885 -1.9791002 -1.9791002 -1.9786585 -1.9786585 -1.9769093 -1.9769093 -1.9754887 -1.9754887 -1.9744961 -1.9744961 -1.9729531 -1.9729531 -0.1588496 -0.1588496 -0.0090334 -0.0090334 0.2083891 0.2083891 0.2443433 0.2443433 0.4166569 0.4166569 0.4525011 0.4525011 0.4803250 0.4803250 0.5669520 0.5669520 0.6069403 0.6069403 0.6802543 0.6802543 0.7722870 0.7722870 0.8981631 0.8981631 0.9479329 0.9479329 1.1162520 1.1162520 1.1471669 1.1471669 1.2163988 1.2163988 1.3315508 1.3315508 1.4979530 1.4979530 1.5145654 1.5145654 1.7899173 1.7899173 1.8415030 1.8415030 1.8592947 1.8592947 1.9611888 1.9611888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27252 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851173 -1.9851173 -1.9848324 -1.9848324 -1.9825179 -1.9825179 -1.9797882 -1.9797882 -1.9791005 -1.9791005 -1.9786583 -1.9786583 -1.9769091 -1.9769091 -1.9754892 -1.9754892 -1.9744965 -1.9744965 -1.9729527 -1.9729527 -0.1588908 -0.1588908 -0.0090120 -0.0090120 0.2085526 0.2085526 0.2444750 0.2444750 0.4165905 0.4165905 0.4523980 0.4523980 0.4800504 0.4800504 0.5669218 0.5669218 0.6068326 0.6068326 0.6803109 0.6803109 0.7721095 0.7721095 0.8983586 0.8983586 0.9480852 0.9480852 1.1163498 1.1163498 1.1471787 1.1471787 1.2168793 1.2168793 1.3321809 1.3321809 1.4972627 1.4972627 1.5141202 1.5141202 1.7900310 1.7900310 1.8408759 1.8408759 1.8586275 1.8586275 1.9617388 1.9617388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27140 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851171 -1.9851171 -1.9848329 -1.9848329 -1.9825178 -1.9825178 -1.9797879 -1.9797879 -1.9791008 -1.9791008 -1.9786581 -1.9786581 -1.9769089 -1.9769089 -1.9754896 -1.9754896 -1.9744968 -1.9744968 -1.9729524 -1.9729524 -0.1589320 -0.1589320 -0.0089907 -0.0089907 0.2087168 0.2087168 0.2446068 0.2446068 0.4165240 0.4165240 0.4522909 0.4522909 0.4797794 0.4797794 0.5668913 0.5668913 0.6067248 0.6067248 0.6803672 0.6803672 0.7719331 0.7719331 0.8985541 0.8985541 0.9482362 0.9482362 1.1164447 1.1164447 1.1471954 1.1471954 1.2173621 1.2173621 1.3328115 1.3328115 1.4965725 1.4965725 1.5136773 1.5136773 1.7901052 1.7901052 1.8402681 1.8402681 1.8579724 1.8579724 1.9623005 1.9623005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27027 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851168 -1.9851168 -1.9848334 -1.9848334 -1.9825178 -1.9825178 -1.9797875 -1.9797875 -1.9791011 -1.9791011 -1.9786580 -1.9786580 -1.9769087 -1.9769087 -1.9754901 -1.9754901 -1.9744972 -1.9744972 -1.9729521 -1.9729521 -0.1589732 -0.1589732 -0.0089694 -0.0089694 0.2088818 0.2088818 0.2447388 0.2447388 0.4164577 0.4164577 0.4521796 0.4521796 0.4795123 0.4795123 0.5668603 0.5668603 0.6066169 0.6066169 0.6804232 0.6804232 0.7717575 0.7717575 0.8987498 0.8987498 0.9483857 0.9483857 1.1165368 1.1165368 1.1472170 1.1472170 1.2178471 1.2178471 1.3334427 1.3334427 1.4958823 1.4958823 1.5132365 1.5132365 1.7901388 1.7901388 1.8396784 1.8396784 1.8573323 1.8573323 1.9628734 1.9628734 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26914 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851166 -1.9851166 -1.9848339 -1.9848339 -1.9825178 -1.9825178 -1.9797872 -1.9797872 -1.9791014 -1.9791014 -1.9786578 -1.9786578 -1.9769085 -1.9769085 -1.9754905 -1.9754905 -1.9744975 -1.9744975 -1.9729517 -1.9729517 -0.1590144 -0.1590144 -0.0089481 -0.0089481 0.2090475 0.2090475 0.2448709 0.2448709 0.4163914 0.4163914 0.4520642 0.4520642 0.4792490 0.4792490 0.5668288 0.5668288 0.6065089 0.6065089 0.6804789 0.6804789 0.7715829 0.7715829 0.8989455 0.8989455 0.9485339 0.9485339 1.1166258 1.1166258 1.1472437 1.1472437 1.2183341 1.2183341 1.3340744 1.3340744 1.4951922 1.4951922 1.5127979 1.5127979 1.7901308 1.7901308 1.8391055 1.8391055 1.8567098 1.8567098 1.9634571 1.9634571 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26802 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851163 -1.9851163 -1.9848344 -1.9848344 -1.9825178 -1.9825178 -1.9797869 -1.9797869 -1.9791017 -1.9791017 -1.9786577 -1.9786577 -1.9769082 -1.9769082 -1.9754910 -1.9754910 -1.9744979 -1.9744979 -1.9729514 -1.9729514 -0.1590556 -0.1590556 -0.0089269 -0.0089269 0.2092140 0.2092140 0.2450030 0.2450030 0.4163252 0.4163252 0.4519446 0.4519446 0.4789897 0.4789897 0.5667969 0.5667969 0.6064008 0.6064008 0.6805343 0.6805343 0.7714092 0.7714092 0.8991414 0.8991414 0.9486808 0.9486808 1.1167118 1.1167118 1.1472755 1.1472755 1.2188233 1.2188233 1.3347066 1.3347066 1.4945023 1.4945023 1.5123615 1.5123615 1.7900807 1.7900807 1.8385473 1.8385473 1.8561080 1.8561080 1.9640512 1.9640512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4046.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26689 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851160 -1.9851160 -1.9848349 -1.9848349 -1.9825177 -1.9825177 -1.9797865 -1.9797865 -1.9791021 -1.9791021 -1.9786575 -1.9786575 -1.9769080 -1.9769080 -1.9754914 -1.9754914 -1.9744982 -1.9744982 -1.9729510 -1.9729510 -0.1590968 -0.1590968 -0.0089058 -0.0089058 0.2093812 0.2093812 0.2451352 0.2451352 0.4162591 0.4162591 0.4518208 0.4518208 0.4787344 0.4787344 0.5667646 0.5667646 0.6062927 0.6062927 0.6805895 0.6805895 0.7712365 0.7712365 0.8993373 0.8993373 0.9488262 0.9488262 1.1167946 1.1167946 1.1473125 1.1473125 1.2193145 1.2193145 1.3353393 1.3353393 1.4938125 1.4938125 1.5119274 1.5119274 1.7899880 1.7899880 1.8380016 1.8380016 1.8555301 1.8555301 1.9646553 1.9646553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26577 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851158 -1.9851158 -1.9848354 -1.9848354 -1.9825177 -1.9825177 -1.9797862 -1.9797862 -1.9791024 -1.9791024 -1.9786573 -1.9786573 -1.9769078 -1.9769078 -1.9754919 -1.9754919 -1.9744986 -1.9744986 -1.9729507 -1.9729507 -0.1591380 -0.1591380 -0.0088846 -0.0088846 0.2095491 0.2095491 0.2452676 0.2452676 0.4161930 0.4161930 0.4516926 0.4516926 0.4784832 0.4784832 0.5667319 0.5667319 0.6061844 0.6061844 0.6806444 0.6806444 0.7710648 0.7710648 0.8995333 0.8995333 0.9489703 0.9489703 1.1168743 1.1168743 1.1473547 1.1473547 1.2198077 1.2198077 1.3359726 1.3359726 1.4931229 1.4931229 1.5114953 1.5114953 1.7898522 1.7898522 1.8374657 1.8374657 1.8549793 1.8549793 1.9652690 1.9652690 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26464 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851155 -1.9851155 -1.9848359 -1.9848359 -1.9825177 -1.9825177 -1.9797859 -1.9797859 -1.9791027 -1.9791027 -1.9786572 -1.9786572 -1.9769076 -1.9769076 -1.9754923 -1.9754923 -1.9744989 -1.9744989 -1.9729503 -1.9729503 -0.1591793 -0.1591793 -0.0088636 -0.0088636 0.2097177 0.2097177 0.2454000 0.2454000 0.4161270 0.4161270 0.4515601 0.4515601 0.4782361 0.4782361 0.5666987 0.5666987 0.6060761 0.6060761 0.6806989 0.6806989 0.7708940 0.7708940 0.8997293 0.8997293 0.9491129 0.9491129 1.1169508 1.1169508 1.1474022 1.1474022 1.2203028 1.2203028 1.3366063 1.3366063 1.4924336 1.4924336 1.5110655 1.5110655 1.7896734 1.7896734 1.8369367 1.8369367 1.8544592 1.8544592 1.9658919 1.9658919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26351 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851152 -1.9851152 -1.9848364 -1.9848364 -1.9825177 -1.9825177 -1.9797855 -1.9797855 -1.9791030 -1.9791030 -1.9786570 -1.9786570 -1.9769073 -1.9769073 -1.9754928 -1.9754928 -1.9744993 -1.9744993 -1.9729500 -1.9729500 -0.1592205 -0.1592205 -0.0088425 -0.0088425 0.2098870 0.2098870 0.2455324 0.2455324 0.4160611 0.4160611 0.4514232 0.4514232 0.4779932 0.4779932 0.5666651 0.5666651 0.6059677 0.6059677 0.6807532 0.6807532 0.7707242 0.7707242 0.8999253 0.8999253 0.9492542 0.9492542 1.1170240 1.1170240 1.1474552 1.1474552 1.2207998 1.2207998 1.3372405 1.3372405 1.4917445 1.4917445 1.5106379 1.5106379 1.7894517 1.7894517 1.8364112 1.8364112 1.8539733 1.8539733 1.9665237 1.9665237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26239 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851150 -1.9851150 -1.9848369 -1.9848369 -1.9825177 -1.9825177 -1.9797852 -1.9797852 -1.9791033 -1.9791033 -1.9786568 -1.9786568 -1.9769071 -1.9769071 -1.9754933 -1.9754933 -1.9744997 -1.9744997 -1.9729496 -1.9729496 -0.1592617 -0.1592617 -0.0088216 -0.0088216 0.2100570 0.2100570 0.2456650 0.2456650 0.4159952 0.4159952 0.4512818 0.4512818 0.4777545 0.4777545 0.5666311 0.5666311 0.6058592 0.6058592 0.6808073 0.6808073 0.7705553 0.7705553 0.9001214 0.9001214 0.9493942 0.9493942 1.1170939 1.1170939 1.1475136 1.1475136 1.2212986 1.2212986 1.3378752 1.3378752 1.4910557 1.4910557 1.5102124 1.5102124 1.7891873 1.7891873 1.8358857 1.8358857 1.8535251 1.8535251 1.9671640 1.9671640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26126 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851147 -1.9851147 -1.9848374 -1.9848374 -1.9825176 -1.9825176 -1.9797849 -1.9797849 -1.9791036 -1.9791036 -1.9786567 -1.9786567 -1.9769069 -1.9769069 -1.9754937 -1.9754937 -1.9745000 -1.9745000 -1.9729493 -1.9729493 -0.1593029 -0.1593029 -0.0088006 -0.0088006 0.2102277 0.2102277 0.2457975 0.2457975 0.4159294 0.4159294 0.4511360 0.4511360 0.4775201 0.4775201 0.5665966 0.5665966 0.6057507 0.6057507 0.6808610 0.6808610 0.7703875 0.7703875 0.9003175 0.9003175 0.9495327 0.9495327 1.1171605 1.1171605 1.1475775 1.1475775 1.2217992 1.2217992 1.3385104 1.3385104 1.4903672 1.4903672 1.5097891 1.5097891 1.7888809 1.7888809 1.8353568 1.8353568 1.8531178 1.8531178 1.9678125 1.9678125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26014 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851144 -1.9851144 -1.9848380 -1.9848380 -1.9825176 -1.9825176 -1.9797845 -1.9797845 -1.9791039 -1.9791039 -1.9786565 -1.9786565 -1.9769067 -1.9769067 -1.9754942 -1.9754942 -1.9745004 -1.9745004 -1.9729489 -1.9729489 -0.1593441 -0.1593441 -0.0087797 -0.0087797 0.2103991 0.2103991 0.2459302 0.2459302 0.4158637 0.4158637 0.4509857 0.4509857 0.4772901 0.4772901 0.5665618 0.5665618 0.6056421 0.6056421 0.6809144 0.6809144 0.7702206 0.7702206 0.9005137 0.9005137 0.9496698 0.9496698 1.1172237 1.1172237 1.1476469 1.1476469 1.2223016 1.2223016 1.3391460 1.3391460 1.4896791 1.4896791 1.5093680 1.5093680 1.7885331 1.7885331 1.8348207 1.8348207 1.8527548 1.8527548 1.9684689 1.9684689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25901 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851141 -1.9851141 -1.9848385 -1.9848385 -1.9825176 -1.9825176 -1.9797842 -1.9797842 -1.9791043 -1.9791043 -1.9786564 -1.9786564 -1.9769064 -1.9769064 -1.9754946 -1.9754946 -1.9745007 -1.9745007 -1.9729486 -1.9729486 -0.1593853 -0.1593853 -0.0087589 -0.0087589 0.2105712 0.2105712 0.2460628 0.2460628 0.4157980 0.4157980 0.4508308 0.4508308 0.4770645 0.4770645 0.5665265 0.5665265 0.6055335 0.6055335 0.6809676 0.6809676 0.7700546 0.7700546 0.9007098 0.9007098 0.9498055 0.9498055 1.1172835 1.1172835 1.1477220 1.1477220 1.2228057 1.2228057 1.3397822 1.3397822 1.4889914 1.4889914 1.5089490 1.5089490 1.7881449 1.7881449 1.8342742 1.8342742 1.8524387 1.8524387 1.9691329 1.9691329 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25788 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851139 -1.9851139 -1.9848390 -1.9848390 -1.9825176 -1.9825176 -1.9797838 -1.9797838 -1.9791046 -1.9791046 -1.9786562 -1.9786562 -1.9769062 -1.9769062 -1.9754951 -1.9754951 -1.9745011 -1.9745011 -1.9729482 -1.9729482 -0.1594265 -0.1594265 -0.0087381 -0.0087381 0.2107440 0.2107440 0.2461955 0.2461955 0.4157324 0.4157324 0.4506714 0.4506714 0.4768433 0.4768433 0.5664908 0.5664908 0.6054249 0.6054249 0.6810204 0.6810204 0.7698897 0.7698897 0.9009059 0.9009059 0.9499399 0.9499399 1.1173399 1.1173399 1.1478027 1.1478027 1.2233114 1.2233114 1.3404187 1.3404187 1.4883041 1.4883041 1.5085322 1.5085322 1.7877173 1.7877173 1.8337140 1.8337140 1.8521719 1.8521719 1.9698042 1.9698042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25676 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851136 -1.9851136 -1.9848395 -1.9848395 -1.9825175 -1.9825175 -1.9797835 -1.9797835 -1.9791049 -1.9791049 -1.9786560 -1.9786560 -1.9769060 -1.9769060 -1.9754955 -1.9754955 -1.9745014 -1.9745014 -1.9729479 -1.9729479 -0.1594676 -0.1594676 -0.0087174 -0.0087174 0.2109175 0.2109175 0.2463282 0.2463282 0.4156669 0.4156669 0.4505074 0.4505074 0.4766265 0.4766265 0.5664547 0.5664547 0.6053162 0.6053162 0.6810730 0.6810730 0.7697257 0.7697257 0.9011019 0.9011019 0.9500728 0.9500728 1.1173928 1.1173928 1.1478891 1.1478891 1.2238187 1.2238187 1.3410557 1.3410557 1.4876173 1.4876173 1.5081176 1.5081176 1.7872515 1.7872515 1.8331375 1.8331375 1.8519563 1.8519563 1.9704826 1.9704826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25563 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851133 -1.9851133 -1.9848400 -1.9848400 -1.9825175 -1.9825175 -1.9797831 -1.9797831 -1.9791052 -1.9791052 -1.9786559 -1.9786559 -1.9769057 -1.9769057 -1.9754960 -1.9754960 -1.9745018 -1.9745018 -1.9729475 -1.9729475 -0.1595087 -0.1595087 -0.0086967 -0.0086967 0.2110917 0.2110917 0.2464610 0.2464610 0.4156015 0.4156015 0.4503388 0.4503388 0.4764142 0.4764142 0.5664182 0.5664182 0.6052076 0.6052076 0.6811253 0.6811253 0.7695628 0.7695628 0.9012980 0.9012980 0.9502044 0.9502044 1.1174422 1.1174422 1.1479812 1.1479812 1.2243275 1.2243275 1.3416931 1.3416931 1.4869310 1.4869310 1.5077051 1.5077051 1.7867489 1.7867489 1.8325422 1.8325422 1.8517932 1.8517932 1.9711677 1.9711677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25450 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851130 -1.9851130 -1.9848405 -1.9848405 -1.9825175 -1.9825175 -1.9797828 -1.9797828 -1.9791055 -1.9791055 -1.9786557 -1.9786557 -1.9769055 -1.9769055 -1.9754964 -1.9754964 -1.9745021 -1.9745021 -1.9729472 -1.9729472 -0.1595499 -0.1595499 -0.0086761 -0.0086761 0.2112666 0.2112666 0.2465937 0.2465937 0.4155361 0.4155361 0.4501657 0.4501657 0.4762064 0.4762064 0.5663813 0.5663813 0.6050989 0.6050989 0.6811772 0.6811772 0.7694008 0.7694008 0.9014940 0.9014940 0.9503346 0.9503346 1.1174882 1.1174882 1.1480790 1.1480790 1.2248379 1.2248379 1.3423310 1.3423310 1.4862452 1.4862452 1.5072948 1.5072948 1.7862108 1.7862108 1.8319265 1.8319265 1.8516830 1.8516830 1.9718593 1.9718593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25338 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851127 -1.9851127 -1.9848411 -1.9848411 -1.9825175 -1.9825175 -1.9797825 -1.9797825 -1.9791058 -1.9791058 -1.9786555 -1.9786555 -1.9769053 -1.9769053 -1.9754969 -1.9754969 -1.9745025 -1.9745025 -1.9729468 -1.9729468 -0.1595910 -0.1595910 -0.0086555 -0.0086555 0.2114421 0.2114421 0.2467265 0.2467265 0.4154707 0.4154707 0.4499879 0.4499879 0.4760031 0.4760031 0.5663440 0.5663440 0.6049902 0.6049902 0.6812289 0.6812289 0.7692398 0.7692398 0.9016900 0.9016900 0.9504634 0.9504634 1.1175306 1.1175306 1.1481826 1.1481826 1.2253497 1.2253497 1.3429692 1.3429692 1.4855600 1.4855600 1.5068867 1.5068867 1.7856387 1.7856387 1.8312891 1.8312891 1.8516259 1.8516259 1.9725572 1.9725572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25225 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851124 -1.9851124 -1.9848416 -1.9848416 -1.9825174 -1.9825174 -1.9797821 -1.9797821 -1.9791061 -1.9791061 -1.9786554 -1.9786554 -1.9769050 -1.9769050 -1.9754973 -1.9754973 -1.9745028 -1.9745028 -1.9729465 -1.9729465 -0.1596320 -0.1596320 -0.0086350 -0.0086350 0.2116182 0.2116182 0.2468592 0.2468592 0.4154055 0.4154055 0.4498056 0.4498056 0.4758043 0.4758043 0.5663063 0.5663063 0.6048815 0.6048815 0.6812804 0.6812804 0.7690798 0.7690798 0.9018859 0.9018859 0.9505907 0.9505907 1.1175696 1.1175696 1.1482920 1.1482920 1.2258629 1.2258629 1.3436079 1.3436079 1.4848753 1.4848753 1.5064808 1.5064808 1.7850341 1.7850341 1.8306293 1.8306293 1.8516212 1.8516212 1.9732611 1.9732611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25113 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851121 -1.9851121 -1.9848421 -1.9848421 -1.9825174 -1.9825174 -1.9797818 -1.9797818 -1.9791064 -1.9791064 -1.9786552 -1.9786552 -1.9769048 -1.9769048 -1.9754978 -1.9754978 -1.9745032 -1.9745032 -1.9729461 -1.9729461 -0.1596731 -0.1596731 -0.0086146 -0.0086146 0.2117951 0.2117951 0.2469920 0.2469920 0.4153403 0.4153403 0.4496187 0.4496187 0.4756101 0.4756101 0.5662682 0.5662682 0.6047728 0.6047728 0.6813315 0.6813315 0.7689208 0.7689208 0.9020817 0.9020817 0.9507167 0.9507167 1.1176050 1.1176050 1.1484071 1.1484071 1.2263775 1.2263775 1.3442470 1.3442470 1.4841913 1.4841913 1.5060770 1.5060770 1.7843985 1.7843985 1.8299470 1.8299470 1.8516679 1.8516679 1.9739709 1.9739709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4335.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25000 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851118 -1.9851118 -1.9848426 -1.9848426 -1.9825174 -1.9825174 -1.9797814 -1.9797814 -1.9791067 -1.9791067 -1.9786550 -1.9786550 -1.9769045 -1.9769045 -1.9754983 -1.9754983 -1.9745035 -1.9745035 -1.9729458 -1.9729458 -0.1597141 -0.1597141 -0.0085942 -0.0085942 0.2119726 0.2119726 0.2471247 0.2471247 0.4152752 0.4152752 0.4494272 0.4494272 0.4754203 0.4754203 0.5662298 0.5662298 0.6046641 0.6046641 0.6813823 0.6813823 0.7687628 0.7687628 0.9022774 0.9022774 0.9508413 0.9508413 1.1176370 1.1176370 1.1485281 1.1485281 1.2268933 1.2268933 1.3448864 1.3448864 1.4835080 1.4835080 1.5056754 1.5056754 1.7837336 1.7837336 1.8292421 1.8292421 1.8517645 1.8517645 1.9746862 1.9746862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24887 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851115 -1.9851115 -1.9848431 -1.9848431 -1.9825174 -1.9825174 -1.9797811 -1.9797811 -1.9791070 -1.9791070 -1.9786549 -1.9786549 -1.9769043 -1.9769043 -1.9754987 -1.9754987 -1.9745038 -1.9745038 -1.9729454 -1.9729454 -0.1597551 -0.1597551 -0.0085739 -0.0085739 0.2121507 0.2121507 0.2472574 0.2472574 0.4152101 0.4152101 0.4492312 0.4492312 0.4752351 0.4752351 0.5661909 0.5661909 0.6045555 0.6045555 0.6814329 0.6814329 0.7686058 0.7686058 0.9024731 0.9024731 0.9509645 0.9509645 1.1176655 1.1176655 1.1486548 1.1486548 1.2274105 1.2274105 1.3455263 1.3455263 1.4828254 1.4828254 1.5052759 1.5052759 1.7830407 1.7830407 1.8285155 1.8285155 1.8519090 1.8519090 1.9754070 1.9754070 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24775 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851112 -1.9851112 -1.9848437 -1.9848437 -1.9825173 -1.9825173 -1.9797807 -1.9797807 -1.9791073 -1.9791073 -1.9786547 -1.9786547 -1.9769041 -1.9769041 -1.9754992 -1.9754992 -1.9745042 -1.9745042 -1.9729451 -1.9729451 -0.1597960 -0.1597960 -0.0085536 -0.0085536 0.2123295 0.2123295 0.2473901 0.2473901 0.4151451 0.4151451 0.4490307 0.4490307 0.4750544 0.4750544 0.5661516 0.5661516 0.6044469 0.6044469 0.6814831 0.6814831 0.7684498 0.7684498 0.9026687 0.9026687 0.9510863 0.9510863 1.1176905 1.1176905 1.1487873 1.1487873 1.2279288 1.2279288 1.3461665 1.3461665 1.4821435 1.4821435 1.5048786 1.5048786 1.7823215 1.7823215 1.8277677 1.8277677 1.8520994 1.8520994 1.9761329 1.9761329 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24662 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851109 -1.9851109 -1.9848442 -1.9848442 -1.9825173 -1.9825173 -1.9797804 -1.9797804 -1.9791076 -1.9791076 -1.9786545 -1.9786545 -1.9769038 -1.9769038 -1.9754996 -1.9754996 -1.9745045 -1.9745045 -1.9729447 -1.9729447 -0.1598370 -0.1598370 -0.0085334 -0.0085334 0.2125090 0.2125090 0.2475227 0.2475227 0.4150802 0.4150802 0.4488257 0.4488257 0.4748782 0.4748782 0.5661120 0.5661120 0.6043383 0.6043383 0.6815331 0.6815331 0.7682948 0.7682948 0.9028641 0.9028641 0.9512068 0.9512068 1.1177120 1.1177120 1.1489256 1.1489256 1.2284484 1.2284484 1.3468070 1.3468070 1.4814623 1.4814623 1.5044835 1.5044835 1.7815774 1.7815774 1.8269997 1.8269997 1.8523335 1.8523335 1.9768638 1.9768638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24550 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851106 -1.9851106 -1.9848447 -1.9848447 -1.9825173 -1.9825173 -1.9797800 -1.9797800 -1.9791079 -1.9791079 -1.9786544 -1.9786544 -1.9769036 -1.9769036 -1.9755001 -1.9755001 -1.9745049 -1.9745049 -1.9729444 -1.9729444 -0.1598778 -0.1598778 -0.0085132 -0.0085132 0.2126891 0.2126891 0.2476553 0.2476553 0.4150154 0.4150154 0.4486162 0.4486162 0.4747064 0.4747064 0.5660720 0.5660720 0.6042298 0.6042298 0.6815827 0.6815827 0.7681408 0.7681408 0.9030595 0.9030595 0.9513258 0.9513258 1.1177302 1.1177302 1.1490696 1.1490696 1.2289690 1.2289690 1.3474479 1.3474479 1.4807820 1.4807820 1.5040905 1.5040905 1.7808098 1.7808098 1.8262128 1.8262128 1.8526088 1.8526088 1.9775996 1.9775996 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24437 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851103 -1.9851103 -1.9848452 -1.9848452 -1.9825173 -1.9825173 -1.9797797 -1.9797797 -1.9791082 -1.9791082 -1.9786542 -1.9786542 -1.9769033 -1.9769033 -1.9755005 -1.9755005 -1.9745052 -1.9745052 -1.9729440 -1.9729440 -0.1599187 -0.1599187 -0.0084931 -0.0084931 0.2128698 0.2128698 0.2477878 0.2477878 0.4149506 0.4149506 0.4484024 0.4484024 0.4745391 0.4745391 0.5660316 0.5660316 0.6041213 0.6041213 0.6816321 0.6816321 0.7679878 0.7679878 0.9032547 0.9032547 0.9514434 0.9514434 1.1177449 1.1177449 1.1492195 1.1492195 1.2294907 1.2294907 1.3480892 1.3480892 1.4801025 1.4801025 1.5036997 1.5036997 1.7800202 1.7800202 1.8254080 1.8254080 1.8529229 1.8529229 1.9783400 1.9783400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24324 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851100 -1.9851100 -1.9848458 -1.9848458 -1.9825172 -1.9825172 -1.9797793 -1.9797793 -1.9791085 -1.9791085 -1.9786540 -1.9786540 -1.9769031 -1.9769031 -1.9755010 -1.9755010 -1.9745056 -1.9745056 -1.9729436 -1.9729436 -0.1599595 -0.1599595 -0.0084731 -0.0084731 0.2130511 0.2130511 0.2479203 0.2479203 0.4148858 0.4148858 0.4481842 0.4481842 0.4743761 0.4743761 0.5659908 0.5659908 0.6040129 0.6040129 0.6816812 0.6816812 0.7678358 0.7678358 0.9034498 0.9034498 0.9515597 0.9515597 1.1177562 1.1177562 1.1493750 1.1493750 1.2300135 1.2300135 1.3487307 1.3487307 1.4794238 1.4794238 1.5033111 1.5033111 1.7792099 1.7792099 1.8245866 1.8245866 1.8532735 1.8532735 1.9790849 1.9790849 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24212 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851097 -1.9851097 -1.9848463 -1.9848463 -1.9825172 -1.9825172 -1.9797789 -1.9797789 -1.9791088 -1.9791088 -1.9786539 -1.9786539 -1.9769028 -1.9769028 -1.9755014 -1.9755014 -1.9745059 -1.9745059 -1.9729433 -1.9729433 -0.1600003 -0.1600003 -0.0084532 -0.0084532 0.2132331 0.2132331 0.2480527 0.2480527 0.4148211 0.4148211 0.4479618 0.4479618 0.4742176 0.4742176 0.5659497 0.5659497 0.6039046 0.6039046 0.6817300 0.6817300 0.7676848 0.7676848 0.9036447 0.9036447 0.9516746 0.9516746 1.1177642 1.1177642 1.1495362 1.1495362 1.2305372 1.2305372 1.3493726 1.3493726 1.4787461 1.4787461 1.5029247 1.5029247 1.7783801 1.7783801 1.8237497 1.8237497 1.8536583 1.8536583 1.9798341 1.9798341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24099 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851093 -1.9851093 -1.9848468 -1.9848468 -1.9825172 -1.9825172 -1.9797786 -1.9797786 -1.9791091 -1.9791091 -1.9786537 -1.9786537 -1.9769026 -1.9769026 -1.9755019 -1.9755019 -1.9745062 -1.9745062 -1.9729429 -1.9729429 -0.1600410 -0.1600410 -0.0084333 -0.0084333 0.2134156 0.2134156 0.2481850 0.2481850 0.4147565 0.4147565 0.4477350 0.4477350 0.4740633 0.4740633 0.5659082 0.5659082 0.6037963 0.6037963 0.6817785 0.6817785 0.7675348 0.7675348 0.9038395 0.9038395 0.9517880 0.9517880 1.1177689 1.1177689 1.1497031 1.1497031 1.2310618 1.2310618 1.3500148 1.3500148 1.4780693 1.4780693 1.5025404 1.5025404 1.7775320 1.7775320 1.8228986 1.8228986 1.8540751 1.8540751 1.9805874 1.9805874 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23986 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851090 -1.9851090 -1.9848474 -1.9848474 -1.9825171 -1.9825171 -1.9797782 -1.9797782 -1.9791094 -1.9791094 -1.9786535 -1.9786535 -1.9769023 -1.9769023 -1.9755024 -1.9755024 -1.9745066 -1.9745066 -1.9729426 -1.9729426 -0.1600817 -0.1600817 -0.0084134 -0.0084134 0.2135988 0.2135988 0.2483173 0.2483173 0.4146920 0.4146920 0.4475042 0.4475042 0.4739134 0.4739134 0.5658663 0.5658663 0.6036881 0.6036881 0.6818267 0.6818267 0.7673858 0.7673858 0.9040341 0.9040341 0.9519001 0.9519001 1.1177703 1.1177703 1.1498757 1.1498757 1.2315873 1.2315873 1.3506573 1.3506573 1.4773935 1.4773935 1.5021583 1.5021583 1.7766669 1.7766669 1.8220343 1.8220343 1.8545218 1.8545218 1.9813447 1.9813447 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23874 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851087 -1.9851087 -1.9848479 -1.9848479 -1.9825171 -1.9825171 -1.9797779 -1.9797779 -1.9791097 -1.9791097 -1.9786534 -1.9786534 -1.9769021 -1.9769021 -1.9755028 -1.9755028 -1.9745069 -1.9745069 -1.9729422 -1.9729422 -0.1601223 -0.1601223 -0.0083937 -0.0083937 0.2137826 0.2137826 0.2484494 0.2484494 0.4146275 0.4146275 0.4472691 0.4472691 0.4737677 0.4737677 0.5658241 0.5658241 0.6035800 0.6035800 0.6818747 0.6818747 0.7672378 0.7672378 0.9042286 0.9042286 0.9520109 0.9520109 1.1177684 1.1177684 1.1500538 1.1500538 1.2321137 1.2321137 1.3513001 1.3513001 1.4767186 1.4767186 1.5017783 1.5017783 1.7757857 1.7757857 1.8211578 1.8211578 1.8549962 1.8549962 1.9821059 1.9821059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23761 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851084 -1.9851084 -1.9848484 -1.9848484 -1.9825171 -1.9825171 -1.9797775 -1.9797775 -1.9791100 -1.9791100 -1.9786532 -1.9786532 -1.9769019 -1.9769019 -1.9755033 -1.9755033 -1.9745072 -1.9745072 -1.9729418 -1.9729418 -0.1601629 -0.1601629 -0.0083740 -0.0083740 0.2139670 0.2139670 0.2485815 0.2485815 0.4145630 0.4145630 0.4470301 0.4470301 0.4736261 0.4736261 0.5657815 0.5657815 0.6034720 0.6034720 0.6819223 0.6819223 0.7670909 0.7670909 0.9044229 0.9044229 0.9521202 0.9521202 1.1177634 1.1177634 1.1502375 1.1502375 1.2326408 1.2326408 1.3519431 1.3519431 1.4760448 1.4760448 1.5014006 1.5014006 1.7748896 1.7748896 1.8202703 1.8202703 1.8554967 1.8554967 1.9828709 1.9828709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23649 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851081 -1.9851081 -1.9848490 -1.9848490 -1.9825171 -1.9825171 -1.9797772 -1.9797772 -1.9791103 -1.9791103 -1.9786530 -1.9786530 -1.9769016 -1.9769016 -1.9755037 -1.9755037 -1.9745076 -1.9745076 -1.9729415 -1.9729415 -0.1602034 -0.1602034 -0.0083544 -0.0083544 0.2141519 0.2141519 0.2487135 0.2487135 0.4144986 0.4144986 0.4467871 0.4467871 0.4734887 0.4734887 0.5657386 0.5657386 0.6033641 0.6033641 0.6819697 0.6819697 0.7669449 0.7669449 0.9046170 0.9046170 0.9522281 0.9522281 1.1177553 1.1177553 1.1504268 1.1504268 1.2331686 1.2331686 1.3525865 1.3525865 1.4753721 1.4753721 1.5010250 1.5010250 1.7739795 1.7739795 1.8193725 1.8193725 1.8560213 1.8560213 1.9836394 1.9836394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23536 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851077 -1.9851077 -1.9848495 -1.9848495 -1.9825170 -1.9825170 -1.9797768 -1.9797768 -1.9791106 -1.9791106 -1.9786529 -1.9786529 -1.9769013 -1.9769013 -1.9755042 -1.9755042 -1.9745079 -1.9745079 -1.9729411 -1.9729411 -0.1602439 -0.1602439 -0.0083348 -0.0083348 0.2143375 0.2143375 0.2488453 0.2488453 0.4144343 0.4144343 0.4465401 0.4465401 0.4733553 0.4733553 0.5656953 0.5656953 0.6032563 0.6032563 0.6820167 0.6820167 0.7668000 0.7668000 0.9048109 0.9048109 0.9523347 0.9523347 1.1177441 1.1177441 1.1506215 1.1506215 1.2336971 1.2336971 1.3532300 1.3532300 1.4747005 1.4747005 1.5006516 1.5006516 1.7730563 1.7730563 1.8184654 1.8184654 1.8565685 1.8565685 1.9844113 1.9844113 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23423 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851074 -1.9851074 -1.9848500 -1.9848500 -1.9825170 -1.9825170 -1.9797764 -1.9797764 -1.9791109 -1.9791109 -1.9786527 -1.9786527 -1.9769011 -1.9769011 -1.9755046 -1.9755046 -1.9745082 -1.9745082 -1.9729408 -1.9729408 -0.1602843 -0.1602843 -0.0083153 -0.0083153 0.2145236 0.2145236 0.2489770 0.2489770 0.4143700 0.4143700 0.4462894 0.4462894 0.4732259 0.4732259 0.5656516 0.5656516 0.6031486 0.6031486 0.6820635 0.6820635 0.7666560 0.7666560 0.9050046 0.9050046 0.9524399 0.9524399 1.1177298 1.1177298 1.1508216 1.1508216 1.2342263 1.2342263 1.3538739 1.3538739 1.4740301 1.4740301 1.5002804 1.5002804 1.7721209 1.7721209 1.8175497 1.8175497 1.8571367 1.8571367 1.9851866 1.9851866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23311 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851071 -1.9851071 -1.9848506 -1.9848506 -1.9825170 -1.9825170 -1.9797761 -1.9797761 -1.9791112 -1.9791112 -1.9786525 -1.9786525 -1.9769008 -1.9769008 -1.9755051 -1.9755051 -1.9745086 -1.9745086 -1.9729404 -1.9729404 -0.1603246 -0.1603246 -0.0082959 -0.0082959 0.2147103 0.2147103 0.2491087 0.2491087 0.4143057 0.4143057 0.4460349 0.4460349 0.4731005 0.4731005 0.5656077 0.5656077 0.6030411 0.6030411 0.6821100 0.6821100 0.7665131 0.7665131 0.9051981 0.9051981 0.9525438 0.9525438 1.1177126 1.1177126 1.1510271 1.1510271 1.2347560 1.2347560 1.3545179 1.3545179 1.4733608 1.4733608 1.4999114 1.4999114 1.7711741 1.7711741 1.8166262 1.8166262 1.8577245 1.8577245 1.9859651 1.9859651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23198 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851067 -1.9851067 -1.9848511 -1.9848511 -1.9825169 -1.9825169 -1.9797757 -1.9797757 -1.9791115 -1.9791115 -1.9786524 -1.9786524 -1.9769006 -1.9769006 -1.9755055 -1.9755055 -1.9745089 -1.9745089 -1.9729400 -1.9729400 -0.1603649 -0.1603649 -0.0082766 -0.0082766 0.2148976 0.2148976 0.2492401 0.2492401 0.4142415 0.4142415 0.4457768 0.4457768 0.4729789 0.4729789 0.5655633 0.5655633 0.6029337 0.6029337 0.6821562 0.6821562 0.7663712 0.7663712 0.9053914 0.9053914 0.9526463 0.9526463 1.1176925 1.1176925 1.1512379 1.1512379 1.2352862 1.2352862 1.3551622 1.3551622 1.4726927 1.4726927 1.4995445 1.4995445 1.7702166 1.7702166 1.8156956 1.8156956 1.8583306 1.8583306 1.9867467 1.9867467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23086 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851064 -1.9851064 -1.9848517 -1.9848517 -1.9825169 -1.9825169 -1.9797754 -1.9797754 -1.9791118 -1.9791118 -1.9786522 -1.9786522 -1.9769003 -1.9769003 -1.9755060 -1.9755060 -1.9745092 -1.9745092 -1.9729397 -1.9729397 -0.1604052 -0.1604052 -0.0082573 -0.0082573 0.2150855 0.2150855 0.2493715 0.2493715 0.4141773 0.4141773 0.4455152 0.4455152 0.4728611 0.4728611 0.5655187 0.5655187 0.6028264 0.6028264 0.6822021 0.6822021 0.7662303 0.7662303 0.9055844 0.9055844 0.9527474 0.9527474 1.1176695 1.1176695 1.1514540 1.1514540 1.2358169 1.2358169 1.3558066 1.3558066 1.4720259 1.4720259 1.4991799 1.4991799 1.7692492 1.7692492 1.8147584 1.8147584 1.8589537 1.8589537 1.9875313 1.9875313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22973 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851061 -1.9851061 -1.9848522 -1.9848522 -1.9825169 -1.9825169 -1.9797750 -1.9797750 -1.9791121 -1.9791121 -1.9786520 -1.9786520 -1.9769001 -1.9769001 -1.9755064 -1.9755064 -1.9745096 -1.9745096 -1.9729393 -1.9729393 -0.1604454 -0.1604454 -0.0082381 -0.0082381 0.2152739 0.2152739 0.2495027 0.2495027 0.4141132 0.4141132 0.4452500 0.4452500 0.4727470 0.4727470 0.5654737 0.5654737 0.6027192 0.6027192 0.6822477 0.6822477 0.7660904 0.7660904 0.9057772 0.9057772 0.9528471 0.9528471 1.1176437 1.1176437 1.1516753 1.1516753 1.2363481 1.2363481 1.3564513 1.3564513 1.4713604 1.4713604 1.4988174 1.4988174 1.7682725 1.7682725 1.8138153 1.8138153 1.8595928 1.8595928 1.9883188 1.9883188 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22860 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851057 -1.9851057 -1.9848527 -1.9848527 -1.9825169 -1.9825169 -1.9797746 -1.9797746 -1.9791124 -1.9791124 -1.9786519 -1.9786519 -1.9768998 -1.9768998 -1.9755069 -1.9755069 -1.9745099 -1.9745099 -1.9729389 -1.9729389 -0.1604855 -0.1604855 -0.0082190 -0.0082190 0.2154628 0.2154628 0.2496337 0.2496337 0.4140491 0.4140491 0.4449815 0.4449815 0.4726366 0.4726366 0.5654284 0.5654284 0.6026122 0.6026122 0.6822931 0.6822931 0.7659515 0.7659515 0.9059698 0.9059698 0.9529455 0.9529455 1.1176151 1.1176151 1.1519018 1.1519018 1.2368796 1.2368796 1.3570961 1.3570961 1.4706962 1.4706962 1.4984572 1.4984572 1.7672871 1.7672871 1.8128667 1.8128667 1.8602468 1.8602468 1.9891090 1.9891090 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22748 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851054 -1.9851054 -1.9848533 -1.9848533 -1.9825168 -1.9825168 -1.9797743 -1.9797743 -1.9791127 -1.9791127 -1.9786517 -1.9786517 -1.9768996 -1.9768996 -1.9755073 -1.9755073 -1.9745102 -1.9745102 -1.9729386 -1.9729386 -0.1605255 -0.1605255 -0.0081999 -0.0081999 0.2156523 0.2156523 0.2497646 0.2497646 0.4139850 0.4139850 0.4447097 0.4447097 0.4725297 0.4725297 0.5653827 0.5653827 0.6025054 0.6025054 0.6823381 0.6823381 0.7658136 0.7658136 0.9061621 0.9061621 0.9530425 0.9530425 1.1175839 1.1175839 1.1521333 1.1521333 1.2374114 1.2374114 1.3577411 1.3577411 1.4700334 1.4700334 1.4980991 1.4980991 1.7662937 1.7662937 1.8119132 1.8119132 1.8609147 1.8609147 1.9899019 1.9899019 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22635 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851050 -1.9851050 -1.9848538 -1.9848538 -1.9825168 -1.9825168 -1.9797739 -1.9797739 -1.9791129 -1.9791129 -1.9786515 -1.9786515 -1.9768993 -1.9768993 -1.9755078 -1.9755078 -1.9745106 -1.9745106 -1.9729382 -1.9729382 -0.1605655 -0.1605655 -0.0081810 -0.0081810 0.2158423 0.2158423 0.2498953 0.2498953 0.4139210 0.4139210 0.4444347 0.4444347 0.4724263 0.4724263 0.5653368 0.5653368 0.6023988 0.6023988 0.6823829 0.6823829 0.7656767 0.7656767 0.9063542 0.9063542 0.9531382 0.9531382 1.1175501 1.1175501 1.1523698 1.1523698 1.2379435 1.2379435 1.3583863 1.3583863 1.4693720 1.4693720 1.4977433 1.4977433 1.7652927 1.7652927 1.8109552 1.8109552 1.8615956 1.8615956 1.9906973 1.9906973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22523 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851047 -1.9851047 -1.9848544 -1.9848544 -1.9825168 -1.9825168 -1.9797735 -1.9797735 -1.9791132 -1.9791132 -1.9786514 -1.9786514 -1.9768991 -1.9768991 -1.9755082 -1.9755082 -1.9745109 -1.9745109 -1.9729378 -1.9729378 -0.1606054 -0.1606054 -0.0081621 -0.0081621 0.2160329 0.2160329 0.2500258 0.2500258 0.4138570 0.4138570 0.4441566 0.4441566 0.4723264 0.4723264 0.5652905 0.5652905 0.6022923 0.6022923 0.6824274 0.6824274 0.7655408 0.7655408 0.9065460 0.9065460 0.9532325 0.9532325 1.1175138 1.1175138 1.1526113 1.1526113 1.2384757 1.2384757 1.3590316 1.3590316 1.4687120 1.4687120 1.4973896 1.4973896 1.7642847 1.7642847 1.8099931 1.8099931 1.8622887 1.8622887 1.9914952 1.9914952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22410 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851043 -1.9851043 -1.9848549 -1.9848549 -1.9825167 -1.9825167 -1.9797732 -1.9797732 -1.9791135 -1.9791135 -1.9786512 -1.9786512 -1.9768988 -1.9768988 -1.9755087 -1.9755087 -1.9745112 -1.9745112 -1.9729375 -1.9729375 -0.1606452 -0.1606452 -0.0081432 -0.0081432 0.2162240 0.2162240 0.2501561 0.2501561 0.4137930 0.4137930 0.4438755 0.4438755 0.4722298 0.4722298 0.5652439 0.5652439 0.6021860 0.6021860 0.6824716 0.6824716 0.7654059 0.7654059 0.9067375 0.9067375 0.9533255 0.9533255 1.1174749 1.1174749 1.1528577 1.1528577 1.2390082 1.2390082 1.3596771 1.3596771 1.4680535 1.4680535 1.4970382 1.4970382 1.7632703 1.7632703 1.8090273 1.8090273 1.8629932 1.8629932 1.9922955 1.9922955 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22297 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851040 -1.9851040 -1.9848555 -1.9848555 -1.9825167 -1.9825167 -1.9797728 -1.9797728 -1.9791138 -1.9791138 -1.9786510 -1.9786510 -1.9768985 -1.9768985 -1.9755091 -1.9755091 -1.9745115 -1.9745115 -1.9729371 -1.9729371 -0.1606850 -0.1606850 -0.0081245 -0.0081245 0.2164155 0.2164155 0.2502863 0.2502863 0.4137291 0.4137291 0.4435915 0.4435915 0.4721364 0.4721364 0.5651969 0.5651969 0.6020799 0.6020799 0.6825155 0.6825155 0.7652720 0.7652720 0.9069288 0.9069288 0.9534172 0.9534172 1.1174337 1.1174337 1.1531090 1.1531090 1.2395407 1.2395407 1.3603226 1.3603226 1.4673965 1.4673965 1.4966890 1.4966890 1.7622497 1.7622497 1.8080581 1.8080581 1.8637084 1.8637084 1.9930981 1.9930981 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22185 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851036 -1.9851036 -1.9848560 -1.9848560 -1.9825167 -1.9825167 -1.9797724 -1.9797724 -1.9791141 -1.9791141 -1.9786509 -1.9786509 -1.9768983 -1.9768983 -1.9755096 -1.9755096 -1.9745118 -1.9745118 -1.9729367 -1.9729367 -0.1607247 -0.1607247 -0.0081058 -0.0081058 0.2166076 0.2166076 0.2504162 0.2504162 0.4136651 0.4136651 0.4433047 0.4433047 0.4720462 0.4720462 0.5651497 0.5651497 0.6019740 0.6019740 0.6825591 0.6825591 0.7651391 0.7651391 0.9071197 0.9071197 0.9535075 0.9535075 1.1173900 1.1173900 1.1533650 1.1533650 1.2400733 1.2400733 1.3609683 1.3609683 1.4667411 1.4667411 1.4963420 1.4963420 1.7612235 1.7612235 1.8070859 1.8070859 1.8644336 1.8644336 1.9939028 1.9939028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22072 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851033 -1.9851033 -1.9848566 -1.9848566 -1.9825166 -1.9825166 -1.9797721 -1.9797721 -1.9791144 -1.9791144 -1.9786507 -1.9786507 -1.9768980 -1.9768980 -1.9755100 -1.9755100 -1.9745122 -1.9745122 -1.9729364 -1.9729364 -0.1607643 -0.1607643 -0.0080872 -0.0080872 0.2168002 0.2168002 0.2505459 0.2505459 0.4136012 0.4136012 0.4430152 0.4430152 0.4719591 0.4719591 0.5651022 0.5651022 0.6018682 0.6018682 0.6826025 0.6826025 0.7650072 0.7650072 0.9073104 0.9073104 0.9535964 0.9535964 1.1173442 1.1173442 1.1536257 1.1536257 1.2406059 1.2406059 1.3616140 1.3616140 1.4660873 1.4660873 1.4959972 1.4959972 1.7601920 1.7601920 1.8061110 1.8061110 1.8651683 1.8651683 1.9947097 1.9947097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21959 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851029 -1.9851029 -1.9848571 -1.9848571 -1.9825166 -1.9825166 -1.9797717 -1.9797717 -1.9791146 -1.9791146 -1.9786505 -1.9786505 -1.9768977 -1.9768977 -1.9755105 -1.9755105 -1.9745125 -1.9745125 -1.9729360 -1.9729360 -0.1608038 -0.1608038 -0.0080687 -0.0080687 0.2169933 0.2169933 0.2506755 0.2506755 0.4135373 0.4135373 0.4427231 0.4427231 0.4718750 0.4718750 0.5650544 0.5650544 0.6017627 0.6017627 0.6826455 0.6826455 0.7648763 0.7648763 0.9075008 0.9075008 0.9536841 0.9536841 1.1172960 1.1172960 1.1538910 1.1538910 1.2411384 1.2411384 1.3622598 1.3622598 1.4654351 1.4654351 1.4956546 1.4956546 1.7591556 1.7591556 1.8051335 1.8051335 1.8659119 1.8659119 1.9955186 1.9955186 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21847 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851026 -1.9851026 -1.9848577 -1.9848577 -1.9825166 -1.9825166 -1.9797713 -1.9797713 -1.9791149 -1.9791149 -1.9786503 -1.9786503 -1.9768975 -1.9768975 -1.9755109 -1.9755109 -1.9745128 -1.9745128 -1.9729356 -1.9729356 -0.1608432 -0.1608432 -0.0080503 -0.0080503 0.2171869 0.2171869 0.2508048 0.2508048 0.4134734 0.4134734 0.4424285 0.4424285 0.4717939 0.4717939 0.5650062 0.5650062 0.6016575 0.6016575 0.6826883 0.6826883 0.7647465 0.7647465 0.9076908 0.9076908 0.9537704 0.9537704 1.1172458 1.1172458 1.1541609 1.1541609 1.2416708 1.2416708 1.3629057 1.3629057 1.4647846 1.4647846 1.4953143 1.4953143 1.7581147 1.7581147 1.8041539 1.8041539 1.8666637 1.8666637 1.9963295 1.9963295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21734 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851022 -1.9851022 -1.9848582 -1.9848582 -1.9825165 -1.9825165 -1.9797710 -1.9797710 -1.9791152 -1.9791152 -1.9786502 -1.9786502 -1.9768972 -1.9768972 -1.9755113 -1.9755113 -1.9745131 -1.9745131 -1.9729353 -1.9729353 -0.1608826 -0.1608826 -0.0080320 -0.0080320 0.2173810 0.2173810 0.2509339 0.2509339 0.4134094 0.4134094 0.4421315 0.4421315 0.4717156 0.4717156 0.5649578 0.5649578 0.6015524 0.6015524 0.6827308 0.6827308 0.7646176 0.7646176 0.9078806 0.9078806 0.9538554 0.9538554 1.1171934 1.1171934 1.1544353 1.1544353 1.2422030 1.2422030 1.3635516 1.3635516 1.4641358 1.4641358 1.4949762 1.4949762 1.7570696 1.7570696 1.8031724 1.8031724 1.8674234 1.8674234 1.9971422 1.9971422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21622 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488861 -3.2488861 -3.2392555 -3.2392555 -3.2138476 -3.2138476 -1.9851018 -1.9851018 -1.9848588 -1.9848588 -1.9825165 -1.9825165 -1.9797706 -1.9797706 -1.9791155 -1.9791155 -1.9786500 -1.9786500 -1.9768970 -1.9768970 -1.9755118 -1.9755118 -1.9745134 -1.9745134 -1.9729349 -1.9729349 -0.1609219 -0.1609219 -0.0080137 -0.0080137 0.2175755 0.2175755 0.2510627 0.2510627 0.4133455 0.4133455 0.4418322 0.4418322 0.4716401 0.4716401 0.5649091 0.5649091 0.6014476 0.6014476 0.6827730 0.6827730 0.7644897 0.7644897 0.9080700 0.9080700 0.9539391 0.9539391 1.1171391 1.1171391 1.1547141 1.1547141 1.2427350 1.2427350 1.3641976 1.3641976 1.4634887 1.4634887 1.4946403 1.4946403 1.7560206 1.7560206 1.8021891 1.8021891 1.8681905 1.8681905 1.9979568 1.9979568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21509 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392559 -3.2392559 -3.2138477 -3.2138477 -1.9851022 -1.9851022 -1.9848620 -1.9848620 -1.9825412 -1.9825412 -1.9797839 -1.9797839 -1.9791175 -1.9791175 -1.9786733 -1.9786733 -1.9768994 -1.9768994 -1.9755189 -1.9755189 -1.9745209 -1.9745209 -1.9729376 -1.9729376 -0.1609615 -0.1609615 -0.0079956 -0.0079956 0.2177704 0.2177704 0.2511909 0.2511909 0.4132781 0.4132781 0.4415298 0.4415298 0.4715655 0.4715655 0.5648587 0.5648587 0.6013408 0.6013408 0.6828117 0.6828117 0.7643617 0.7643617 0.9082573 0.9082573 0.9540151 0.9540151 1.1170826 1.1170826 1.1549971 1.1549971 1.2432666 1.2432666 1.3648428 1.3648428 1.4628431 1.4628431 1.4943052 1.4943052 1.7549664 1.7549664 1.8012020 1.8012020 1.8689642 1.8689642 1.9987673 1.9987673 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21396 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392559 -3.2392559 -3.2138477 -3.2138477 -1.9851019 -1.9851019 -1.9848626 -1.9848626 -1.9825412 -1.9825412 -1.9797836 -1.9797836 -1.9791178 -1.9791178 -1.9786732 -1.9786732 -1.9768992 -1.9768992 -1.9755193 -1.9755193 -1.9745213 -1.9745213 -1.9729372 -1.9729372 -0.1610006 -0.1610006 -0.0079775 -0.0079775 0.2179659 0.2179659 0.2513193 0.2513193 0.4132141 0.4132141 0.4412261 0.4412261 0.4714953 0.4714953 0.5648095 0.5648095 0.6012364 0.6012364 0.6828534 0.6828534 0.7642358 0.7642358 0.9084460 0.9084460 0.9540962 0.9540962 1.1170244 1.1170244 1.1552846 1.1552846 1.2437979 1.2437979 1.3654887 1.3654887 1.4621997 1.4621997 1.4939739 1.4939739 1.7539104 1.7539104 1.8002158 1.8002158 1.8697447 1.8697447 1.9995851 1.9995851 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21284 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392559 -3.2392559 -3.2138476 -3.2138476 -1.9851015 -1.9851015 -1.9848632 -1.9848632 -1.9825411 -1.9825411 -1.9797832 -1.9797832 -1.9791181 -1.9791181 -1.9786730 -1.9786730 -1.9768989 -1.9768989 -1.9755197 -1.9755197 -1.9745216 -1.9745216 -1.9729369 -1.9729369 -0.1610396 -0.1610396 -0.0079595 -0.0079595 0.2181618 0.2181618 0.2514474 0.2514474 0.4131502 0.4131502 0.4409204 0.4409204 0.4714278 0.4714278 0.5647599 0.5647599 0.6011323 0.6011323 0.6828947 0.6828947 0.7641108 0.7641108 0.9086344 0.9086344 0.9541759 0.9541759 1.1169643 1.1169643 1.1555763 1.1555763 1.2443289 1.2443289 1.3661347 1.3661347 1.4615582 1.4615582 1.4936448 1.4936448 1.7528514 1.7528514 1.7992286 1.7992286 1.8705315 1.8705315 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21171 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392559 -3.2392559 -3.2138476 -3.2138476 -1.9851012 -1.9851012 -1.9848637 -1.9848637 -1.9825411 -1.9825411 -1.9797829 -1.9797829 -1.9791184 -1.9791184 -1.9786728 -1.9786728 -1.9768987 -1.9768987 -1.9755202 -1.9755202 -1.9745219 -1.9745219 -1.9729365 -1.9729365 -0.1610786 -0.1610786 -0.0079416 -0.0079416 0.2183581 0.2183581 0.2515752 0.2515752 0.4130862 0.4130862 0.4406127 0.4406127 0.4713627 0.4713627 0.5647101 0.5647101 0.6010285 0.6010285 0.6829358 0.6829358 0.7639869 0.7639869 0.9088225 0.9088225 0.9542544 0.9542544 1.1169025 1.1169025 1.1558722 1.1558722 1.2448594 1.2448594 1.3667806 1.3667806 1.4609186 1.4609186 1.4933179 1.4933179 1.7517895 1.7517895 1.7982403 1.7982403 1.8713240 1.8713240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21059 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392557 -3.2392557 -3.2138472 -3.2138472 -1.9850985 -1.9850985 -1.9848599 -1.9848599 -1.9825395 -1.9825395 -1.9797803 -1.9797803 -1.9791158 -1.9791158 -1.9786718 -1.9786718 -1.9768752 -1.9768752 -1.9755165 -1.9755165 -1.9744871 -1.9744871 -1.9729343 -1.9729343 -0.1611174 -0.1611174 -0.0079237 -0.0079237 0.2185552 0.2185552 0.2517027 0.2517027 0.4130228 0.4130228 0.4403036 0.4403036 0.4713005 0.4713005 0.5646609 0.5646609 0.6009281 0.6009281 0.6829774 0.6829774 0.7638650 0.7638650 0.9090102 0.9090102 0.9543337 0.9543337 1.1168391 1.1168391 1.1561725 1.1561725 1.2453897 1.2453897 1.3674266 1.3674266 1.4602810 1.4602810 1.4929937 1.4929937 1.7507274 1.7507274 1.7972529 1.7972529 1.8721222 1.8721222 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20946 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392557 -3.2392557 -3.2138472 -3.2138472 -1.9850981 -1.9850981 -1.9848605 -1.9848605 -1.9825394 -1.9825394 -1.9797800 -1.9797800 -1.9791161 -1.9791161 -1.9786716 -1.9786716 -1.9768751 -1.9768751 -1.9755169 -1.9755169 -1.9744875 -1.9744875 -1.9729340 -1.9729340 -0.1611561 -0.1611561 -0.0079059 -0.0079059 0.2187524 0.2187524 0.2518300 0.2518300 0.4129588 0.4129588 0.4399924 0.4399924 0.4712401 0.4712401 0.5646105 0.5646105 0.6008248 0.6008248 0.6830179 0.6830179 0.7637430 0.7637430 0.9091975 0.9091975 0.9544095 0.9544095 1.1167739 1.1167739 1.1564765 1.1564765 1.2459191 1.2459191 1.3680724 1.3680724 1.4596454 1.4596454 1.4926714 1.4926714 1.7496606 1.7496606 1.7962632 1.7962632 1.8729254 1.8729254 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4046.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20833 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392557 -3.2392557 -3.2138472 -3.2138472 -1.9850978 -1.9850978 -1.9848611 -1.9848611 -1.9825394 -1.9825394 -1.9797797 -1.9797797 -1.9791164 -1.9791164 -1.9786715 -1.9786715 -1.9768749 -1.9768749 -1.9755174 -1.9755174 -1.9744879 -1.9744879 -1.9729336 -1.9729336 -0.1611947 -0.1611947 -0.0078882 -0.0078882 0.2189501 0.2189501 0.2519570 0.2519570 0.4128946 0.4128946 0.4396795 0.4396795 0.4711820 0.4711820 0.5645599 0.5645599 0.6007218 0.6007218 0.6830582 0.6830582 0.7636220 0.7636220 0.9093844 0.9093844 0.9544841 0.9544841 1.1167072 1.1167072 1.1567845 1.1567845 1.2464478 1.2464478 1.3687181 1.3687181 1.4590119 1.4590119 1.4923513 1.4923513 1.7485916 1.7485916 1.7952730 1.7952730 1.8737334 1.8737334 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20721 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392557 -3.2392557 -3.2138471 -3.2138471 -1.9850974 -1.9850974 -1.9848617 -1.9848617 -1.9825393 -1.9825393 -1.9797793 -1.9797793 -1.9791167 -1.9791167 -1.9786713 -1.9786713 -1.9768747 -1.9768747 -1.9755178 -1.9755178 -1.9744883 -1.9744883 -1.9729332 -1.9729332 -0.1612333 -0.1612333 -0.0078706 -0.0078706 0.2191481 0.2191481 0.2520836 0.2520836 0.4128305 0.4128305 0.4393651 0.4393651 0.4711261 0.4711261 0.5645090 0.5645090 0.6006191 0.6006191 0.6830982 0.6830982 0.7635020 0.7635020 0.9095710 0.9095710 0.9545574 0.9545574 1.1166389 1.1166389 1.1570964 1.1570964 1.2469759 1.2469759 1.3693636 1.3693636 1.4583804 1.4583804 1.4920336 1.4920336 1.7475206 1.7475206 1.7942825 1.7942825 1.8745460 1.8745460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20608 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392557 -3.2392557 -3.2138471 -3.2138471 -1.9850970 -1.9850970 -1.9848623 -1.9848623 -1.9825393 -1.9825393 -1.9797790 -1.9797790 -1.9791170 -1.9791170 -1.9786711 -1.9786711 -1.9768746 -1.9768746 -1.9755182 -1.9755182 -1.9744887 -1.9744887 -1.9729329 -1.9729329 -0.1612717 -0.1612717 -0.0078531 -0.0078531 0.2193465 0.2193465 0.2522100 0.2522100 0.4127663 0.4127663 0.4390492 0.4390492 0.4710724 0.4710724 0.5644579 0.5644579 0.6005166 0.6005166 0.6831379 0.6831379 0.7633829 0.7633829 0.9097572 0.9097572 0.9546294 0.9546294 1.1165692 1.1165692 1.1574122 1.1574122 1.2475032 1.2475032 1.3700091 1.3700091 1.4577511 1.4577511 1.4917181 1.4917181 1.7464478 1.7464478 1.7932917 1.7932917 1.8753630 1.8753630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20495 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392557 -3.2392557 -3.2138471 -3.2138471 -1.9850967 -1.9850967 -1.9848629 -1.9848629 -1.9825393 -1.9825393 -1.9797787 -1.9797787 -1.9791172 -1.9791172 -1.9786710 -1.9786710 -1.9768744 -1.9768744 -1.9755187 -1.9755187 -1.9744891 -1.9744891 -1.9729325 -1.9729325 -0.1613100 -0.1613100 -0.0078357 -0.0078357 0.2195454 0.2195454 0.2523361 0.2523361 0.4127020 0.4127020 0.4387319 0.4387319 0.4710207 0.4710207 0.5644065 0.5644065 0.6004145 0.6004145 0.6831773 0.6831773 0.7632648 0.7632648 0.9099429 0.9099429 0.9547002 0.9547002 1.1164981 1.1164981 1.1577318 1.1577318 1.2480296 1.2480296 1.3706544 1.3706544 1.4571241 1.4571241 1.4914048 1.4914048 1.7453734 1.7453734 1.7923008 1.7923008 1.8761841 1.8761841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 812.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20383 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392557 -3.2392557 -3.2138471 -3.2138471 -1.9850963 -1.9850963 -1.9848635 -1.9848635 -1.9825392 -1.9825392 -1.9797783 -1.9797783 -1.9791175 -1.9791175 -1.9786708 -1.9786708 -1.9768742 -1.9768742 -1.9755191 -1.9755191 -1.9744895 -1.9744895 -1.9729321 -1.9729321 -0.1613482 -0.1613482 -0.0078184 -0.0078184 0.2197446 0.2197446 0.2524618 0.2524618 0.4126376 0.4126376 0.4384134 0.4384134 0.4709710 0.4709710 0.5643549 0.5643549 0.6003126 0.6003126 0.6832164 0.6832164 0.7631477 0.7631477 0.9101283 0.9101283 0.9547697 0.9547697 1.1164256 1.1164256 1.1580551 1.1580551 1.2485552 1.2485552 1.3712996 1.3712996 1.4564992 1.4564992 1.4910939 1.4910939 1.7442976 1.7442976 1.7913099 1.7913099 1.8770091 1.8770091 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20270 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392557 -3.2392557 -3.2138471 -3.2138471 -1.9850959 -1.9850959 -1.9848641 -1.9848641 -1.9825392 -1.9825392 -1.9797780 -1.9797780 -1.9791178 -1.9791178 -1.9786706 -1.9786706 -1.9768740 -1.9768740 -1.9755195 -1.9755195 -1.9744899 -1.9744899 -1.9729318 -1.9729318 -0.1613863 -0.1613863 -0.0078011 -0.0078011 0.2199442 0.2199442 0.2525872 0.2525872 0.4125731 0.4125731 0.4380936 0.4380936 0.4709232 0.4709232 0.5643030 0.5643030 0.6002111 0.6002111 0.6832553 0.6832553 0.7630316 0.7630316 0.9103133 0.9103133 0.9548379 0.9548379 1.1163518 1.1163518 1.1583820 1.1583820 1.2490798 1.2490798 1.3719445 1.3719445 1.4558767 1.4558767 1.4907853 1.4907853 1.7432204 1.7432204 1.7903191 1.7903191 1.8778377 1.8778377 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20158 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488882 -3.2488882 -3.2392559 -3.2392559 -3.2138477 -3.2138477 -1.9851075 -1.9851075 -1.9848789 -1.9848789 -1.9825437 -1.9825437 -1.9798015 -1.9798015 -1.9791202 -1.9791202 -1.9787160 -1.9787160 -1.9768758 -1.9768758 -1.9755224 -1.9755224 -1.9744912 -1.9744912 -1.9729403 -1.9729403 -0.1614244 -0.1614244 -0.0077844 -0.0077844 0.2201429 0.2201429 0.2527105 0.2527105 0.4125083 0.4125083 0.4377672 0.4377672 0.4708758 0.4708758 0.5642481 0.5642481 0.6001092 0.6001092 0.6832881 0.6832881 0.7629080 0.7629080 0.9104962 0.9104962 0.9549032 0.9549032 1.1162765 1.1162765 1.1587125 1.1587125 1.2496029 1.2496029 1.3725892 1.3725892 1.4552563 1.4552563 1.4904783 1.4904783 1.7421385 1.7421385 1.7893150 1.7893150 1.8786691 1.8786691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20045 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488882 -3.2488882 -3.2392559 -3.2392559 -3.2138477 -3.2138477 -1.9851071 -1.9851071 -1.9848794 -1.9848794 -1.9825437 -1.9825437 -1.9798013 -1.9798013 -1.9791205 -1.9791205 -1.9787159 -1.9787159 -1.9768756 -1.9768756 -1.9755229 -1.9755229 -1.9744916 -1.9744916 -1.9729400 -1.9729400 -0.1614623 -0.1614623 -0.0077673 -0.0077673 0.2203433 0.2203433 0.2528352 0.2528352 0.4124436 0.4124436 0.4374453 0.4374453 0.4708317 0.4708317 0.5641958 0.5641958 0.6000084 0.6000084 0.6833264 0.6833264 0.7627937 0.7627937 0.9106803 0.9106803 0.9549689 0.9549689 1.1162003 1.1162003 1.1590466 1.1590466 1.2501254 1.2501254 1.3732337 1.3732337 1.4546385 1.4546385 1.4901743 1.4901743 1.7410592 1.7410592 1.7883248 1.7883248 1.8795044 1.8795044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19932 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851070 -1.9851070 -1.9848788 -1.9848788 -1.9825420 -1.9825420 -1.9798034 -1.9798034 -1.9791221 -1.9791221 -1.9787173 -1.9787173 -1.9768863 -1.9768863 -1.9755221 -1.9755221 -1.9744939 -1.9744939 -1.9729505 -1.9729505 -0.1615000 -0.1615000 -0.0077505 -0.0077505 0.2205442 0.2205442 0.2529596 0.2529596 0.4123770 0.4123770 0.4371234 0.4371234 0.4707914 0.4707914 0.5641402 0.5641402 0.5999052 0.5999052 0.6833675 0.6833675 0.7626823 0.7626823 0.9108639 0.9108639 0.9550331 0.9550331 1.1161230 1.1161230 1.1593842 1.1593842 1.2506477 1.2506477 1.3738774 1.3738774 1.4540216 1.4540216 1.4898732 1.4898732 1.7399778 1.7399778 1.7873283 1.7873283 1.8803401 1.8803401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19820 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851067 -1.9851067 -1.9848794 -1.9848794 -1.9825419 -1.9825419 -1.9798032 -1.9798032 -1.9791224 -1.9791224 -1.9787172 -1.9787172 -1.9768862 -1.9768862 -1.9755225 -1.9755225 -1.9744942 -1.9744942 -1.9729502 -1.9729502 -0.1615377 -0.1615377 -0.0077336 -0.0077336 0.2207452 0.2207452 0.2530836 0.2530836 0.4123121 0.4123121 0.4367997 0.4367997 0.4707508 0.4707508 0.5640874 0.5640874 0.5998049 0.5998049 0.6834053 0.6834053 0.7625700 0.7625700 0.9110472 0.9110472 0.9550964 0.9550964 1.1160446 1.1160446 1.1597252 1.1597252 1.2511679 1.2511679 1.3745215 1.3745215 1.4534087 1.4534087 1.4895739 1.4895739 1.7388970 1.7388970 1.7863391 1.7863391 1.8811814 1.8811814 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19707 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851064 -1.9851064 -1.9848800 -1.9848800 -1.9825419 -1.9825419 -1.9798030 -1.9798030 -1.9791227 -1.9791227 -1.9787171 -1.9787171 -1.9768862 -1.9768862 -1.9755230 -1.9755230 -1.9744946 -1.9744946 -1.9729499 -1.9729499 -0.1615753 -0.1615753 -0.0077168 -0.0077168 0.2209465 0.2209465 0.2532073 0.2532073 0.4122471 0.4122471 0.4364752 0.4364752 0.4707118 0.4707118 0.5640344 0.5640344 0.5997050 0.5997050 0.6834428 0.6834428 0.7624586 0.7624586 0.9112300 0.9112300 0.9551584 0.9551584 1.1159651 1.1159651 1.1600695 1.1600695 1.2516867 1.2516867 1.3751652 1.3751652 1.4527984 1.4527984 1.4892768 1.4892768 1.7378155 1.7378155 1.7853505 1.7853505 1.8820255 1.8820255 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19595 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851060 -1.9851060 -1.9848805 -1.9848805 -1.9825418 -1.9825418 -1.9798028 -1.9798028 -1.9791229 -1.9791229 -1.9787170 -1.9787170 -1.9768861 -1.9768861 -1.9755234 -1.9755234 -1.9744950 -1.9744950 -1.9729497 -1.9729497 -0.1616127 -0.1616127 -0.0077001 -0.0077001 0.2211482 0.2211482 0.2533305 0.2533305 0.4121820 0.4121820 0.4361500 0.4361500 0.4706744 0.4706744 0.5639812 0.5639812 0.5996055 0.5996055 0.6834800 0.6834800 0.7623481 0.7623481 0.9114124 0.9114124 0.9552192 0.9552192 1.1158847 1.1158847 1.1604172 1.1604172 1.2522043 1.2522043 1.3758086 1.3758086 1.4521906 1.4521906 1.4889821 1.4889821 1.7367336 1.7367336 1.7843626 1.7843626 1.8828721 1.8828721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19482 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851057 -1.9851057 -1.9848811 -1.9848811 -1.9825418 -1.9825418 -1.9798026 -1.9798026 -1.9791232 -1.9791232 -1.9787169 -1.9787169 -1.9768860 -1.9768860 -1.9755239 -1.9755239 -1.9744953 -1.9744953 -1.9729494 -1.9729494 -0.1616500 -0.1616500 -0.0076835 -0.0076835 0.2213502 0.2213502 0.2534534 0.2534534 0.4121167 0.4121167 0.4358242 0.4358242 0.4706385 0.4706385 0.5639278 0.5639278 0.5995063 0.5995063 0.6835170 0.6835170 0.7622387 0.7622387 0.9115944 0.9115944 0.9552789 0.9552789 1.1158033 1.1158033 1.1607682 1.1607682 1.2527204 1.2527204 1.3764517 1.3764517 1.4515855 1.4515855 1.4886898 1.4886898 1.7356512 1.7356512 1.7833755 1.7833755 1.8837211 1.8837211 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19369 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851054 -1.9851054 -1.9848817 -1.9848817 -1.9825417 -1.9825417 -1.9798024 -1.9798024 -1.9791235 -1.9791235 -1.9787168 -1.9787168 -1.9768859 -1.9768859 -1.9755243 -1.9755243 -1.9744957 -1.9744957 -1.9729491 -1.9729491 -0.1616872 -0.1616872 -0.0076669 -0.0076669 0.2215524 0.2215524 0.2535759 0.2535759 0.4120512 0.4120512 0.4354978 0.4354978 0.4706041 0.4706041 0.5638741 0.5638741 0.5994075 0.5994075 0.6835536 0.6835536 0.7621301 0.7621301 0.9117759 0.9117759 0.9553373 0.9553373 1.1157210 1.1157210 1.1611223 1.1611223 1.2532350 1.2532350 1.3770944 1.3770944 1.4509832 1.4509832 1.4883998 1.4883998 1.7345687 1.7345687 1.7823893 1.7823893 1.8845725 1.8845725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19257 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851050 -1.9851050 -1.9848822 -1.9848822 -1.9825417 -1.9825417 -1.9798022 -1.9798022 -1.9791238 -1.9791238 -1.9787167 -1.9787167 -1.9768858 -1.9768858 -1.9755248 -1.9755248 -1.9744960 -1.9744960 -1.9729489 -1.9729489 -0.1617243 -0.1617243 -0.0076505 -0.0076505 0.2217550 0.2217550 0.2536980 0.2536980 0.4119856 0.4119856 0.4351710 0.4351710 0.4705712 0.4705712 0.5638203 0.5638203 0.5993090 0.5993090 0.6835900 0.6835900 0.7620225 0.7620225 0.9119569 0.9119569 0.9553945 0.9553945 1.1156379 1.1156379 1.1614796 1.1614796 1.2537480 1.2537480 1.3777368 1.3777368 1.4503835 1.4503835 1.4881121 1.4881121 1.7334859 1.7334859 1.7814040 1.7814040 1.8854260 1.8854260 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19144 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851047 -1.9851047 -1.9848828 -1.9848828 -1.9825416 -1.9825416 -1.9798020 -1.9798020 -1.9791240 -1.9791240 -1.9787165 -1.9787165 -1.9768858 -1.9768858 -1.9755252 -1.9755252 -1.9744964 -1.9744964 -1.9729486 -1.9729486 -0.1617613 -0.1617613 -0.0076341 -0.0076341 0.2219579 0.2219579 0.2538197 0.2538197 0.4119198 0.4119198 0.4348438 0.4348438 0.4705396 0.4705396 0.5637663 0.5637663 0.5992109 0.5992109 0.6836262 0.6836262 0.7619158 0.7619158 0.9121374 0.9121374 0.9554505 0.9554505 1.1155540 1.1155540 1.1618400 1.1618400 1.2542595 1.2542595 1.3783787 1.3783787 1.4497867 1.4497867 1.4878268 1.4878268 1.7324032 1.7324032 1.7804198 1.7804198 1.8862815 1.8862815 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19032 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851043 -1.9851043 -1.9848834 -1.9848834 -1.9825416 -1.9825416 -1.9798018 -1.9798018 -1.9791243 -1.9791243 -1.9787164 -1.9787164 -1.9768857 -1.9768857 -1.9755257 -1.9755257 -1.9744967 -1.9744967 -1.9729483 -1.9729483 -0.1617981 -0.1617981 -0.0076178 -0.0076178 0.2221610 0.2221610 0.2539410 0.2539410 0.4118537 0.4118537 0.4345164 0.4345164 0.4705093 0.4705093 0.5637121 0.5637121 0.5991132 0.5991132 0.6836621 0.6836621 0.7618101 0.7618101 0.9123175 0.9123175 0.9555054 0.9555054 1.1154693 1.1154693 1.1622035 1.1622035 1.2547692 1.2547692 1.3790202 1.3790202 1.4491928 1.4491928 1.4875439 1.4875439 1.7313205 1.7313205 1.7794366 1.7794366 1.8871389 1.8871389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18919 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851040 -1.9851040 -1.9848839 -1.9848839 -1.9825415 -1.9825415 -1.9798016 -1.9798016 -1.9791245 -1.9791245 -1.9787163 -1.9787163 -1.9768856 -1.9768856 -1.9755261 -1.9755261 -1.9744971 -1.9744971 -1.9729481 -1.9729481 -0.1618348 -0.1618348 -0.0076016 -0.0076016 0.2223644 0.2223644 0.2540619 0.2540619 0.4117875 0.4117875 0.4341886 0.4341886 0.4704804 0.4704804 0.5636578 0.5636578 0.5990159 0.5990159 0.6836977 0.6836977 0.7617053 0.7617053 0.9124971 0.9124971 0.9555590 0.9555590 1.1153840 1.1153840 1.1625699 1.1625699 1.2552772 1.2552772 1.3796612 1.3796612 1.4486018 1.4486018 1.4872634 1.4872634 1.7302379 1.7302379 1.7784546 1.7784546 1.8879980 1.8879980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18806 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851036 -1.9851036 -1.9848845 -1.9848845 -1.9825415 -1.9825415 -1.9798014 -1.9798014 -1.9791248 -1.9791248 -1.9787162 -1.9787162 -1.9768855 -1.9768855 -1.9755266 -1.9755266 -1.9744974 -1.9744974 -1.9729478 -1.9729478 -0.1618714 -0.1618714 -0.0075855 -0.0075855 0.2225681 0.2225681 0.2541823 0.2541823 0.4117210 0.4117210 0.4338608 0.4338608 0.4704527 0.4704527 0.5636032 0.5636032 0.5989189 0.5989189 0.6837330 0.6837330 0.7616014 0.7616014 0.9126762 0.9126762 0.9556115 0.9556115 1.1152979 1.1152979 1.1629393 1.1629393 1.2557834 1.2557834 1.3803017 1.3803017 1.4480138 1.4480138 1.4869852 1.4869852 1.7291556 1.7291556 1.7774738 1.7774738 1.8888588 1.8888588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18694 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851033 -1.9851033 -1.9848851 -1.9848851 -1.9825414 -1.9825414 -1.9798012 -1.9798012 -1.9791251 -1.9791251 -1.9787161 -1.9787161 -1.9768854 -1.9768854 -1.9755270 -1.9755270 -1.9744978 -1.9744978 -1.9729475 -1.9729475 -0.1619079 -0.1619079 -0.0075696 -0.0075696 0.2227720 0.2227720 0.2543023 0.2543023 0.4116543 0.4116543 0.4335329 0.4335329 0.4704262 0.4704262 0.5635485 0.5635485 0.5988224 0.5988224 0.6837681 0.6837681 0.7614985 0.7614985 0.9128548 0.9128548 0.9556629 0.9556629 1.1152112 1.1152112 1.1633116 1.1633116 1.2562876 1.2562876 1.3809417 1.3809417 1.4474289 1.4474289 1.4867094 1.4867094 1.7280735 1.7280735 1.7764944 1.7764944 1.8897212 1.8897212 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18581 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851029 -1.9851029 -1.9848856 -1.9848856 -1.9825414 -1.9825414 -1.9798010 -1.9798010 -1.9791253 -1.9791253 -1.9787160 -1.9787160 -1.9768853 -1.9768853 -1.9755274 -1.9755274 -1.9744981 -1.9744981 -1.9729473 -1.9729473 -0.1619442 -0.1619442 -0.0075536 -0.0075536 0.2229761 0.2229761 0.2544219 0.2544219 0.4115873 0.4115873 0.4332049 0.4332049 0.4704008 0.4704008 0.5634936 0.5634936 0.5987262 0.5987262 0.6838030 0.6838030 0.7613965 0.7613965 0.9130330 0.9130330 0.9557131 0.9557131 1.1151239 1.1151239 1.1636867 1.1636867 1.2567898 1.2567898 1.3815812 1.3815812 1.4468470 1.4468470 1.4864361 1.4864361 1.7269919 1.7269919 1.7755162 1.7755162 1.8905850 1.8905850 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18468 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851026 -1.9851026 -1.9848862 -1.9848862 -1.9825413 -1.9825413 -1.9798008 -1.9798008 -1.9791256 -1.9791256 -1.9787159 -1.9787159 -1.9768852 -1.9768852 -1.9755279 -1.9755279 -1.9744984 -1.9744984 -1.9729470 -1.9729470 -0.1619804 -0.1619804 -0.0075378 -0.0075378 0.2231805 0.2231805 0.2545410 0.2545410 0.4115200 0.4115200 0.4328771 0.4328771 0.4703766 0.4703766 0.5634386 0.5634386 0.5986305 0.5986305 0.6838375 0.6838375 0.7612954 0.7612954 0.9132106 0.9132106 0.9557621 0.9557621 1.1150361 1.1150361 1.1640646 1.1640646 1.2572901 1.2572901 1.3822200 1.3822200 1.4462684 1.4462684 1.4861651 1.4861651 1.7259108 1.7259108 1.7745396 1.7745396 1.8914501 1.8914501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18356 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488882 -3.2488882 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851022 -1.9851022 -1.9848868 -1.9848868 -1.9825413 -1.9825413 -1.9798006 -1.9798006 -1.9791258 -1.9791258 -1.9787158 -1.9787158 -1.9768852 -1.9768852 -1.9755283 -1.9755283 -1.9744988 -1.9744988 -1.9729467 -1.9729467 -0.1620164 -0.1620164 -0.0075221 -0.0075221 0.2233851 0.2233851 0.2546597 0.2546597 0.4114524 0.4114524 0.4325494 0.4325494 0.4703534 0.4703534 0.5633834 0.5633834 0.5985351 0.5985351 0.6838718 0.6838718 0.7611952 0.7611952 0.9133877 0.9133877 0.9558100 0.9558100 1.1149477 1.1149477 1.1644453 1.1644453 1.2577881 1.2577881 1.3828583 1.3828583 1.4456929 1.4456929 1.4858966 1.4858966 1.7248303 1.7248303 1.7735644 1.7735644 1.8923165 1.8923165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18243 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851019 -1.9851019 -1.9848873 -1.9848873 -1.9825412 -1.9825412 -1.9798004 -1.9798004 -1.9791261 -1.9791261 -1.9787157 -1.9787157 -1.9768851 -1.9768851 -1.9755288 -1.9755288 -1.9744991 -1.9744991 -1.9729465 -1.9729465 -0.1620523 -0.1620523 -0.0075065 -0.0075065 0.2235899 0.2235899 0.2547779 0.2547779 0.4113845 0.4113845 0.4322219 0.4322219 0.4703313 0.4703313 0.5633281 0.5633281 0.5984402 0.5984402 0.6839059 0.6839059 0.7610959 0.7610959 0.9135642 0.9135642 0.9558567 0.9558567 1.1148589 1.1148589 1.1648287 1.1648287 1.2582840 1.2582840 1.3834959 1.3834959 1.4451208 1.4451208 1.4856304 1.4856304 1.7237504 1.7237504 1.7725907 1.7725907 1.8931840 1.8931840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18131 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851015 -1.9851015 -1.9848879 -1.9848879 -1.9825411 -1.9825411 -1.9798002 -1.9798002 -1.9791264 -1.9791264 -1.9787156 -1.9787156 -1.9768850 -1.9768850 -1.9755292 -1.9755292 -1.9744995 -1.9744995 -1.9729462 -1.9729462 -0.1620881 -0.1620881 -0.0074910 -0.0074910 0.2237948 0.2237948 0.2548956 0.2548956 0.4113163 0.4113163 0.4318947 0.4318947 0.4703102 0.4703102 0.5632726 0.5632726 0.5983457 0.5983457 0.6839396 0.6839396 0.7609975 0.7609975 0.9137403 0.9137403 0.9559024 0.9559024 1.1147696 1.1147696 1.1652147 1.1652147 1.2587776 1.2587776 1.3841328 1.3841328 1.4445521 1.4445521 1.4853668 1.4853668 1.7226713 1.7226713 1.7716186 1.7716186 1.8940525 1.8940525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18018 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392556 -3.2392556 -3.2138489 -3.2138489 -1.9851011 -1.9851011 -1.9848885 -1.9848885 -1.9825411 -1.9825411 -1.9798000 -1.9798000 -1.9791266 -1.9791266 -1.9787155 -1.9787155 -1.9768849 -1.9768849 -1.9755296 -1.9755296 -1.9744998 -1.9744998 -1.9729459 -1.9729459 -0.1621238 -0.1621238 -0.0074755 -0.0074755 0.2240000 0.2240000 0.2550129 0.2550129 0.4112477 0.4112477 0.4315679 0.4315679 0.4702901 0.4702901 0.5632170 0.5632170 0.5982517 0.5982517 0.6839732 0.6839732 0.7609000 0.7609000 0.9139158 0.9139158 0.9559469 0.9559469 1.1146799 1.1146799 1.1656034 1.1656034 1.2592688 1.2592688 1.3847689 1.3847689 1.4439868 1.4439868 1.4851055 1.4851055 1.7215929 1.7215929 1.7706482 1.7706482 1.8949221 1.8949221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17905 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9851008 -1.9851008 -1.9848890 -1.9848890 -1.9825410 -1.9825410 -1.9797998 -1.9797998 -1.9791269 -1.9791269 -1.9787154 -1.9787154 -1.9768848 -1.9768848 -1.9755301 -1.9755301 -1.9745001 -1.9745001 -1.9729457 -1.9729457 -0.1621593 -0.1621593 -0.0074602 -0.0074602 0.2242053 0.2242053 0.2551296 0.2551296 0.4111788 0.4111788 0.4312415 0.4312415 0.4702709 0.4702709 0.5631612 0.5631612 0.5981581 0.5981581 0.6840064 0.6840064 0.7608034 0.7608034 0.9140908 0.9140908 0.9559903 0.9559903 1.1145898 1.1145898 1.1659946 1.1659946 1.2597576 1.2597576 1.3854043 1.3854043 1.4434250 1.4434250 1.4848467 1.4848467 1.7205154 1.7205154 1.7696796 1.7696796 1.8957924 1.8957924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17793 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9851004 -1.9851004 -1.9848896 -1.9848896 -1.9825410 -1.9825410 -1.9797996 -1.9797996 -1.9791271 -1.9791271 -1.9787153 -1.9787153 -1.9768847 -1.9768847 -1.9755305 -1.9755305 -1.9745004 -1.9745004 -1.9729454 -1.9729454 -0.1621946 -0.1621946 -0.0074449 -0.0074449 0.2244108 0.2244108 0.2552459 0.2552459 0.4111094 0.4111094 0.4309157 0.4309157 0.4702526 0.4702526 0.5631053 0.5631053 0.5980649 0.5980649 0.6840394 0.6840394 0.7607077 0.7607077 0.9142653 0.9142653 0.9560326 0.9560326 1.1144994 1.1144994 1.1663883 1.1663883 1.2602439 1.2602439 1.3860390 1.3860390 1.4428668 1.4428668 1.4845903 1.4845903 1.7194388 1.7194388 1.7687127 1.7687127 1.8966636 1.8966636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17680 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9851001 -1.9851001 -1.9848902 -1.9848902 -1.9825409 -1.9825409 -1.9797995 -1.9797995 -1.9791274 -1.9791274 -1.9787152 -1.9787152 -1.9768846 -1.9768846 -1.9755309 -1.9755309 -1.9745008 -1.9745008 -1.9729452 -1.9729452 -0.1622299 -0.1622299 -0.0074298 -0.0074298 0.2246165 0.2246165 0.2553616 0.2553616 0.4110396 0.4110396 0.4305904 0.4305904 0.4702351 0.4702351 0.5630493 0.5630493 0.5979721 0.5979721 0.6840722 0.6840722 0.7606130 0.7606130 0.9144392 0.9144392 0.9560737 0.9560737 1.1144086 1.1144086 1.1667846 1.1667846 1.2607276 1.2607276 1.3866727 1.3866727 1.4423123 1.4423123 1.4843364 1.4843364 1.7183633 1.7183633 1.7677476 1.7677476 1.8975355 1.8975355 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17568 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850997 -1.9850997 -1.9848907 -1.9848907 -1.9825409 -1.9825409 -1.9797993 -1.9797993 -1.9791276 -1.9791276 -1.9787151 -1.9787151 -1.9768845 -1.9768845 -1.9755314 -1.9755314 -1.9745011 -1.9745011 -1.9729449 -1.9729449 -0.1622649 -0.1622649 -0.0074147 -0.0074147 0.2248222 0.2248222 0.2554769 0.2554769 0.4109694 0.4109694 0.4302658 0.4302658 0.4702185 0.4702185 0.5629932 0.5629932 0.5978798 0.5978798 0.6841047 0.6841047 0.7605191 0.7605191 0.9146125 0.9146125 0.9561139 0.9561139 1.1143176 1.1143176 1.1671832 1.1671832 1.2612086 1.2612086 1.3873056 1.3873056 1.4417615 1.4417615 1.4840850 1.4840850 1.7172888 1.7172888 1.7667844 1.7667844 1.8984080 1.8984080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17455 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850993 -1.9850993 -1.9848913 -1.9848913 -1.9825408 -1.9825408 -1.9797991 -1.9797991 -1.9791278 -1.9791278 -1.9787149 -1.9787149 -1.9768844 -1.9768844 -1.9755318 -1.9755318 -1.9745014 -1.9745014 -1.9729446 -1.9729446 -0.1622999 -0.1622999 -0.0073998 -0.0073998 0.2250281 0.2250281 0.2555916 0.2555916 0.4108987 0.4108987 0.4299420 0.4299420 0.4702028 0.4702028 0.5629370 0.5629370 0.5977880 0.5977880 0.6841369 0.6841369 0.7604260 0.7604260 0.9147853 0.9147853 0.9561529 0.9561529 1.1142263 1.1142263 1.1675843 1.1675843 1.2616869 1.2616869 1.3879376 1.3879376 1.4412145 1.4412145 1.4838361 1.4838361 1.7162155 1.7162155 1.7658231 1.7658231 1.8992811 1.8992811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17342 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850990 -1.9850990 -1.9848919 -1.9848919 -1.9825408 -1.9825408 -1.9797989 -1.9797989 -1.9791281 -1.9791281 -1.9787148 -1.9787148 -1.9768843 -1.9768843 -1.9755322 -1.9755322 -1.9745017 -1.9745017 -1.9729444 -1.9729444 -0.1623346 -0.1623346 -0.0073849 -0.0073849 0.2252342 0.2252342 0.2557058 0.2557058 0.4108275 0.4108275 0.4296189 0.4296189 0.4701877 0.4701877 0.5628807 0.5628807 0.5976966 0.5976966 0.6841689 0.6841689 0.7603339 0.7603339 0.9149576 0.9149576 0.9561908 0.9561908 1.1141348 1.1141348 1.1679877 1.1679877 1.2621623 1.2621623 1.3885685 1.3885685 1.4406714 1.4406714 1.4835896 1.4835896 1.7151434 1.7151434 1.7648638 1.7648638 1.9001547 1.9001547 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17230 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850986 -1.9850986 -1.9848924 -1.9848924 -1.9825407 -1.9825407 -1.9797987 -1.9797987 -1.9791283 -1.9791283 -1.9787147 -1.9787147 -1.9768843 -1.9768843 -1.9755326 -1.9755326 -1.9745021 -1.9745021 -1.9729441 -1.9729441 -0.1623693 -0.1623693 -0.0073701 -0.0073701 0.2254403 0.2254403 0.2558195 0.2558195 0.4107557 0.4107557 0.4292968 0.4292968 0.4701735 0.4701735 0.5628243 0.5628243 0.5976057 0.5976057 0.6842006 0.6842006 0.7602426 0.7602426 0.9151292 0.9151292 0.9562277 0.9562277 1.1140431 1.1140431 1.1683934 1.1683934 1.2626348 1.2626348 1.3891985 1.3891985 1.4401322 1.4401322 1.4833457 1.4833457 1.7140725 1.7140725 1.7639066 1.7639066 1.9010286 1.9010286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17117 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850982 -1.9850982 -1.9848930 -1.9848930 -1.9825407 -1.9825407 -1.9797985 -1.9797985 -1.9791286 -1.9791286 -1.9787146 -1.9787146 -1.9768842 -1.9768842 -1.9755331 -1.9755331 -1.9745024 -1.9745024 -1.9729439 -1.9729439 -0.1624038 -0.1624038 -0.0073555 -0.0073555 0.2256465 0.2256465 0.2559326 0.2559326 0.4106834 0.4106834 0.4289756 0.4289756 0.4701599 0.4701599 0.5627678 0.5627678 0.5975152 0.5975152 0.6842321 0.6842321 0.7601522 0.7601522 0.9153003 0.9153003 0.9562636 0.9562636 1.1139512 1.1139512 1.1688014 1.1688014 1.2631044 1.2631044 1.3898274 1.3898274 1.4395971 1.4395971 1.4831042 1.4831042 1.7130030 1.7130030 1.7629514 1.7629514 1.9019029 1.9019029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17005 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850979 -1.9850979 -1.9848935 -1.9848935 -1.9825406 -1.9825406 -1.9797983 -1.9797983 -1.9791288 -1.9791288 -1.9787145 -1.9787145 -1.9768841 -1.9768841 -1.9755335 -1.9755335 -1.9745027 -1.9745027 -1.9729436 -1.9729436 -0.1624381 -0.1624381 -0.0073409 -0.0073409 0.2258528 0.2258528 0.2560452 0.2560452 0.4106106 0.4106106 0.4286554 0.4286554 0.4701471 0.4701471 0.5627112 0.5627112 0.5974252 0.5974252 0.6842633 0.6842633 0.7600627 0.7600627 0.9154708 0.9154708 0.9562984 0.9562984 1.1138591 1.1138591 1.1692116 1.1692116 1.2635708 1.2635708 1.3904551 1.3904551 1.4390662 1.4390662 1.4828653 1.4828653 1.7119348 1.7119348 1.7619984 1.7619984 1.9027775 1.9027775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16892 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850975 -1.9850975 -1.9848941 -1.9848941 -1.9825406 -1.9825406 -1.9797981 -1.9797981 -1.9791290 -1.9791290 -1.9787144 -1.9787144 -1.9768840 -1.9768840 -1.9755339 -1.9755339 -1.9745030 -1.9745030 -1.9729434 -1.9729434 -0.1624723 -0.1624723 -0.0073264 -0.0073264 0.2260592 0.2260592 0.2561572 0.2561572 0.4105371 0.4105371 0.4283363 0.4283363 0.4701349 0.4701349 0.5626545 0.5626545 0.5973357 0.5973357 0.6842943 0.6842943 0.7599740 0.7599740 0.9156408 0.9156408 0.9563321 0.9563321 1.1137670 1.1137670 1.1696240 1.1696240 1.2640341 1.2640341 1.3910816 1.3910816 1.4385395 1.4385395 1.4826289 1.4826289 1.7108681 1.7108681 1.7610475 1.7610475 1.9036522 1.9036522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16779 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850971 -1.9850971 -1.9848947 -1.9848947 -1.9825405 -1.9825405 -1.9797979 -1.9797979 -1.9791293 -1.9791293 -1.9787143 -1.9787143 -1.9768839 -1.9768839 -1.9755343 -1.9755343 -1.9745033 -1.9745033 -1.9729431 -1.9729431 -0.1625063 -0.1625063 -0.0073120 -0.0073120 0.2262656 0.2262656 0.2562687 0.2562687 0.4104629 0.4104629 0.4280185 0.4280185 0.4701234 0.4701234 0.5625977 0.5625977 0.5972467 0.5972467 0.6843250 0.6843250 0.7598862 0.7598862 0.9158101 0.9158101 0.9563649 0.9563649 1.1136748 1.1136748 1.1700386 1.1700386 1.2644942 1.2644942 1.3917069 1.3917069 1.4380171 1.4380171 1.4823950 1.4823950 1.7098029 1.7098029 1.7600989 1.7600989 1.9045271 1.9045271 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16667 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850967 -1.9850967 -1.9848952 -1.9848952 -1.9825405 -1.9825405 -1.9797977 -1.9797977 -1.9791295 -1.9791295 -1.9787142 -1.9787142 -1.9768838 -1.9768838 -1.9755347 -1.9755347 -1.9745036 -1.9745036 -1.9729429 -1.9729429 -0.1625401 -0.1625401 -0.0072977 -0.0072977 0.2264721 0.2264721 0.2563795 0.2563795 0.4103881 0.4103881 0.4277019 0.4277019 0.4701125 0.4701125 0.5625409 0.5625409 0.5971582 0.5971582 0.6843555 0.6843555 0.7597993 0.7597993 0.9159788 0.9159788 0.9563966 0.9563966 1.1135825 1.1135825 1.1704552 1.1704552 1.2649510 1.2649510 1.3923309 1.3923309 1.4374992 1.4374992 1.4821636 1.4821636 1.7087393 1.7087393 1.7591525 1.7591525 1.9054020 1.9054020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16554 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850964 -1.9850964 -1.9848958 -1.9848958 -1.9825404 -1.9825404 -1.9797975 -1.9797975 -1.9791298 -1.9791298 -1.9787141 -1.9787141 -1.9768837 -1.9768837 -1.9755352 -1.9755352 -1.9745039 -1.9745039 -1.9729426 -1.9729426 -0.1625738 -0.1625738 -0.0072836 -0.0072836 0.2266786 0.2266786 0.2564899 0.2564899 0.4103126 0.4103126 0.4273866 0.4273866 0.4701021 0.4701021 0.5624840 0.5624840 0.5970701 0.5970701 0.6843858 0.6843858 0.7597132 0.7597132 0.9161469 0.9161469 0.9564272 0.9564272 1.1134901 1.1134901 1.1708740 1.1708740 1.2654043 1.2654043 1.3929534 1.3929534 1.4369858 1.4369858 1.4819348 1.4819348 1.7076773 1.7076773 1.7582085 1.7582085 1.9062769 1.9062769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16441 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850960 -1.9850960 -1.9848964 -1.9848964 -1.9825404 -1.9825404 -1.9797973 -1.9797973 -1.9791300 -1.9791300 -1.9787140 -1.9787140 -1.9768836 -1.9768836 -1.9755356 -1.9755356 -1.9745042 -1.9745042 -1.9729424 -1.9729424 -0.1626074 -0.1626074 -0.0072695 -0.0072695 0.2268851 0.2268851 0.2565996 0.2565996 0.4102363 0.4102363 0.4270727 0.4270727 0.4700924 0.4700924 0.5624271 0.5624271 0.5969826 0.5969826 0.6844157 0.6844157 0.7596280 0.7596280 0.9163145 0.9163145 0.9564569 0.9564569 1.1133977 1.1133977 1.1712947 1.1712947 1.2658541 1.2658541 1.3935745 1.3935745 1.4364770 1.4364770 1.4817086 1.4817086 1.7066169 1.7066169 1.7572668 1.7572668 1.9071518 1.9071518 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16329 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850956 -1.9850956 -1.9848969 -1.9848969 -1.9825403 -1.9825403 -1.9797971 -1.9797971 -1.9791302 -1.9791302 -1.9787139 -1.9787139 -1.9768835 -1.9768835 -1.9755360 -1.9755360 -1.9745045 -1.9745045 -1.9729421 -1.9729421 -0.1626408 -0.1626408 -0.0072555 -0.0072555 0.2270916 0.2270916 0.2567087 0.2567087 0.4101593 0.4101593 0.4267604 0.4267604 0.4700832 0.4700832 0.5623701 0.5623701 0.5968955 0.5968955 0.6844455 0.6844455 0.7595436 0.7595436 0.9164814 0.9164814 0.9564856 0.9564856 1.1133054 1.1133054 1.1717175 1.1717175 1.2663004 1.2663004 1.3941941 1.3941941 1.4359730 1.4359730 1.4814849 1.4814849 1.7055583 1.7055583 1.7563276 1.7563276 1.9080265 1.9080265 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16216 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850952 -1.9850952 -1.9848975 -1.9848975 -1.9825403 -1.9825403 -1.9797970 -1.9797970 -1.9791304 -1.9791304 -1.9787138 -1.9787138 -1.9768834 -1.9768834 -1.9755364 -1.9755364 -1.9745048 -1.9745048 -1.9729419 -1.9729419 -0.1626740 -0.1626740 -0.0072416 -0.0072416 0.2272981 0.2272981 0.2568172 0.2568172 0.4100814 0.4100814 0.4264496 0.4264496 0.4700745 0.4700745 0.5623130 0.5623130 0.5968090 0.5968090 0.6844750 0.6844750 0.7594600 0.7594600 0.9166476 0.9166476 0.9565133 0.9565133 1.1132130 1.1132130 1.1721422 1.1721422 1.2667430 1.2667430 1.3948120 1.3948120 1.4354738 1.4354738 1.4812638 1.4812638 1.7045014 1.7045014 1.7553908 1.7553908 1.9089010 1.9089010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16104 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850948 -1.9850948 -1.9848981 -1.9848981 -1.9825402 -1.9825402 -1.9797968 -1.9797968 -1.9791307 -1.9791307 -1.9787137 -1.9787137 -1.9768833 -1.9768833 -1.9755368 -1.9755368 -1.9745051 -1.9745051 -1.9729416 -1.9729416 -0.1627071 -0.1627071 -0.0072278 -0.0072278 0.2275046 0.2275046 0.2569252 0.2569252 0.4100026 0.4100026 0.4261404 0.4261404 0.4700663 0.4700663 0.5622560 0.5622560 0.5967229 0.5967229 0.6845042 0.6845042 0.7593773 0.7593773 0.9168133 0.9168133 0.9565400 0.9565400 1.1131207 1.1131207 1.1725688 1.1725688 1.2671818 1.2671818 1.3954282 1.3954282 1.4349796 1.4349796 1.4810453 1.4810453 1.7034465 1.7034465 1.7544565 1.7544565 1.9097753 1.9097753 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15991 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850945 -1.9850945 -1.9848986 -1.9848986 -1.9825401 -1.9825401 -1.9797966 -1.9797966 -1.9791309 -1.9791309 -1.9787136 -1.9787136 -1.9768832 -1.9768832 -1.9755372 -1.9755372 -1.9745054 -1.9745054 -1.9729414 -1.9729414 -0.1627400 -0.1627400 -0.0072141 -0.0072141 0.2277111 0.2277111 0.2570325 0.2570325 0.4099229 0.4099229 0.4258330 0.4258330 0.4700587 0.4700587 0.5621989 0.5621989 0.5966374 0.5966374 0.6845332 0.6845332 0.7592954 0.7592954 0.9169783 0.9169783 0.9565658 0.9565658 1.1130285 1.1130285 1.1729974 1.1729974 1.2676168 1.2676168 1.3960426 1.3960426 1.4344906 1.4344906 1.4808294 1.4808294 1.7023933 1.7023933 1.7535248 1.7535248 1.9106493 1.9106493 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15878 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850941 -1.9850941 -1.9848992 -1.9848992 -1.9825401 -1.9825401 -1.9797964 -1.9797964 -1.9791311 -1.9791311 -1.9787135 -1.9787135 -1.9768831 -1.9768831 -1.9755376 -1.9755376 -1.9745057 -1.9745057 -1.9729411 -1.9729411 -0.1627727 -0.1627727 -0.0072005 -0.0072005 0.2279175 0.2279175 0.2571392 0.2571392 0.4098422 0.4098422 0.4255274 0.4255274 0.4700515 0.4700515 0.5621418 0.5621418 0.5965523 0.5965523 0.6845620 0.6845620 0.7592143 0.7592143 0.9171427 0.9171427 0.9565906 0.9565906 1.1129363 1.1129363 1.1734277 1.1734277 1.2680479 1.2680479 1.3966551 1.3966551 1.4340067 1.4340067 1.4806161 1.4806161 1.7013422 1.7013422 1.7525957 1.7525957 1.9115229 1.9115229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15766 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850937 -1.9850937 -1.9848998 -1.9848998 -1.9825400 -1.9825400 -1.9797962 -1.9797962 -1.9791313 -1.9791313 -1.9787133 -1.9787133 -1.9768830 -1.9768830 -1.9755380 -1.9755380 -1.9745060 -1.9745060 -1.9729409 -1.9729409 -0.1628052 -0.1628052 -0.0071870 -0.0071870 0.2281239 0.2281239 0.2572452 0.2572452 0.4097606 0.4097606 0.4252237 0.4252237 0.4700447 0.4700447 0.5620846 0.5620846 0.5964678 0.5964678 0.6845905 0.6845905 0.7591340 0.7591340 0.9173065 0.9173065 0.9566144 0.9566144 1.1128443 1.1128443 1.1738599 1.1738599 1.2684750 1.2684750 1.3972655 1.3972655 1.4335283 1.4335283 1.4804054 1.4804054 1.7002930 1.7002930 1.7516692 1.7516692 1.9123960 1.9123960 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15653 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850933 -1.9850933 -1.9849003 -1.9849003 -1.9825400 -1.9825400 -1.9797960 -1.9797960 -1.9791316 -1.9791316 -1.9787132 -1.9787132 -1.9768829 -1.9768829 -1.9755384 -1.9755384 -1.9745063 -1.9745063 -1.9729406 -1.9729406 -0.1628376 -0.1628376 -0.0071736 -0.0071736 0.2283302 0.2283302 0.2573507 0.2573507 0.4096779 0.4096779 0.4249220 0.4249220 0.4700384 0.4700384 0.5620275 0.5620275 0.5963839 0.5963839 0.6846187 0.6846187 0.7590546 0.7590546 0.9174696 0.9174696 0.9566373 0.9566373 1.1127524 1.1127524 1.1742938 1.1742938 1.2688979 1.2688979 1.3978738 1.3978738 1.4330554 1.4330554 1.4801974 1.4801974 1.6992459 1.6992459 1.7507454 1.7507454 1.9132687 1.9132687 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15541 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850929 -1.9850929 -1.9849009 -1.9849009 -1.9825399 -1.9825399 -1.9797958 -1.9797958 -1.9791318 -1.9791318 -1.9787131 -1.9787131 -1.9768828 -1.9768828 -1.9755388 -1.9755388 -1.9745066 -1.9745066 -1.9729404 -1.9729404 -0.1628699 -0.1628699 -0.0071602 -0.0071602 0.2285364 0.2285364 0.2574554 0.2574554 0.4095941 0.4095941 0.4246224 0.4246224 0.4700325 0.4700325 0.5619703 0.5619703 0.5963004 0.5963004 0.6846468 0.6846468 0.7589760 0.7589760 0.9176320 0.9176320 0.9566593 0.9566593 1.1126606 1.1126606 1.1747295 1.1747295 1.2693167 1.2693167 1.3984798 1.3984798 1.4325882 1.4325882 1.4799919 1.4799919 1.6982009 1.6982009 1.7498244 1.7498244 1.9141408 1.9141408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15428 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850926 -1.9850926 -1.9849014 -1.9849014 -1.9825399 -1.9825399 -1.9797956 -1.9797956 -1.9791320 -1.9791320 -1.9787130 -1.9787130 -1.9768827 -1.9768827 -1.9755392 -1.9755392 -1.9745069 -1.9745069 -1.9729401 -1.9729401 -0.1629019 -0.1629019 -0.0071470 -0.0071470 0.2287425 0.2287425 0.2575596 0.2575596 0.4095092 0.4095092 0.4243249 0.4243249 0.4700270 0.4700270 0.5619131 0.5619131 0.5962175 0.5962175 0.6846746 0.6846746 0.7588982 0.7588982 0.9177938 0.9177938 0.9566803 0.9566803 1.1125690 1.1125690 1.1751668 1.1751668 1.2697313 1.2697313 1.3990834 1.3990834 1.4321269 1.4321269 1.4797892 1.4797892 1.6971581 1.6971581 1.7489061 1.7489061 1.9150123 1.9150123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15315 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850922 -1.9850922 -1.9849020 -1.9849020 -1.9825398 -1.9825398 -1.9797955 -1.9797955 -1.9791322 -1.9791322 -1.9787129 -1.9787129 -1.9768826 -1.9768826 -1.9755396 -1.9755396 -1.9745072 -1.9745072 -1.9729399 -1.9729399 -0.1629338 -0.1629338 -0.0071339 -0.0071339 0.2289485 0.2289485 0.2576630 0.2576630 0.4094230 0.4094230 0.4240297 0.4240297 0.4700219 0.4700219 0.5618560 0.5618560 0.5961351 0.5961351 0.6847021 0.6847021 0.7588212 0.7588212 0.9179549 0.9179549 0.9567004 0.9567004 1.1124776 1.1124776 1.1756059 1.1756059 1.2701414 1.2701414 1.3996843 1.3996843 1.4316716 1.4316716 1.4795890 1.4795890 1.6961174 1.6961174 1.7479907 1.7479907 1.9158831 1.9158831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15203 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138489 -3.2138489 -1.9850918 -1.9850918 -1.9849026 -1.9849026 -1.9825398 -1.9825398 -1.9797953 -1.9797953 -1.9791324 -1.9791324 -1.9787128 -1.9787128 -1.9768825 -1.9768825 -1.9755400 -1.9755400 -1.9745075 -1.9745075 -1.9729397 -1.9729397 -0.1629655 -0.1629655 -0.0071209 -0.0071209 0.2291544 0.2291544 0.2577658 0.2577658 0.4093356 0.4093356 0.4237368 0.4237368 0.4700172 0.4700172 0.5617989 0.5617989 0.5960532 0.5960532 0.6847294 0.6847294 0.7587450 0.7587450 0.9181154 0.9181154 0.9567197 0.9567197 1.1123864 1.1123864 1.1760465 1.1760465 1.2705471 1.2705471 1.4002825 1.4002825 1.4312227 1.4312227 1.4793916 1.4793916 1.6950791 1.6950791 1.7470781 1.7470781 1.9167532 1.9167532 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15090 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138488 -3.2138488 -1.9850914 -1.9850914 -1.9849031 -1.9849031 -1.9825397 -1.9825397 -1.9797951 -1.9797951 -1.9791326 -1.9791326 -1.9787127 -1.9787127 -1.9768824 -1.9768824 -1.9755404 -1.9755404 -1.9745077 -1.9745077 -1.9729394 -1.9729394 -0.1629970 -0.1629970 -0.0071080 -0.0071080 0.2293601 0.2293601 0.2578680 0.2578680 0.4092469 0.4092469 0.4234463 0.4234463 0.4700128 0.4700128 0.5617417 0.5617417 0.5959719 0.5959719 0.6847565 0.6847565 0.7586696 0.7586696 0.9182751 0.9182751 0.9567380 0.9567380 1.1122953 1.1122953 1.1764887 1.1764887 1.2709483 1.2709483 1.4008778 1.4008778 1.4307802 1.4307802 1.4791968 1.4791968 1.6940430 1.6940430 1.7461684 1.7461684 1.9176225 1.9176225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14977 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138488 -3.2138488 -1.9850910 -1.9850910 -1.9849037 -1.9849037 -1.9825397 -1.9825397 -1.9797949 -1.9797949 -1.9791328 -1.9791328 -1.9787126 -1.9787126 -1.9768823 -1.9768823 -1.9755408 -1.9755408 -1.9745080 -1.9745080 -1.9729392 -1.9729392 -0.1630284 -0.1630284 -0.0070952 -0.0070952 0.2295656 0.2295656 0.2579694 0.2579694 0.4091568 0.4091568 0.4231583 0.4231583 0.4700087 0.4700087 0.5616846 0.5616846 0.5958911 0.5958911 0.6847833 0.6847833 0.7585950 0.7585950 0.9184342 0.9184342 0.9567554 0.9567554 1.1122046 1.1122046 1.1769325 1.1769325 1.2713449 1.2713449 1.4014698 1.4014698 1.4303445 1.4303445 1.4790047 1.4790047 1.6930093 1.6930093 1.7452617 1.7452617 1.9184909 1.9184909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14865 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392557 -3.2392557 -3.2138488 -3.2138488 -1.9850906 -1.9850906 -1.9849042 -1.9849042 -1.9825396 -1.9825396 -1.9797947 -1.9797947 -1.9791330 -1.9791330 -1.9787125 -1.9787125 -1.9768822 -1.9768822 -1.9755412 -1.9755412 -1.9745083 -1.9745083 -1.9729389 -1.9729389 -0.1630595 -0.1630595 -0.0070825 -0.0070825 0.2297710 0.2297710 0.2580702 0.2580702 0.4090653 0.4090653 0.4228730 0.4228730 0.4700050 0.4700050 0.5616276 0.5616276 0.5958109 0.5958109 0.6848099 0.6848099 0.7585212 0.7585212 0.9185926 0.9185926 0.9567720 0.9567720 1.1121140 1.1121140 1.1773778 1.1773778 1.2717367 1.2717367 1.4020584 1.4020584 1.4299157 1.4299157 1.4788153 1.4788153 1.6919780 1.6919780 1.7443580 1.7443580 1.9193585 1.9193585 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14752 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850902 -1.9850902 -1.9849048 -1.9849048 -1.9825396 -1.9825396 -1.9797946 -1.9797946 -1.9791333 -1.9791333 -1.9787124 -1.9787124 -1.9768821 -1.9768821 -1.9755416 -1.9755416 -1.9745086 -1.9745086 -1.9729387 -1.9729387 -0.1630905 -0.1630905 -0.0070698 -0.0070698 0.2299763 0.2299763 0.2581703 0.2581703 0.4089723 0.4089723 0.4225903 0.4225903 0.4700016 0.4700016 0.5615706 0.5615706 0.5957312 0.5957312 0.6848363 0.6848363 0.7584481 0.7584481 0.9187503 0.9187503 0.9567877 0.9567877 1.1120237 1.1120237 1.1778246 1.1778246 1.2721238 1.2721238 1.4026433 1.4026433 1.4294943 1.4294943 1.4786286 1.4786286 1.6909492 1.6909492 1.7434574 1.7434574 1.9202251 1.9202251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14640 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850898 -1.9850898 -1.9849053 -1.9849053 -1.9825395 -1.9825395 -1.9797944 -1.9797944 -1.9791335 -1.9791335 -1.9787123 -1.9787123 -1.9768820 -1.9768820 -1.9755419 -1.9755419 -1.9745088 -1.9745088 -1.9729385 -1.9729385 -0.1631214 -0.1631214 -0.0070573 -0.0070573 0.2301813 0.2301813 0.2582696 0.2582696 0.4088778 0.4088778 0.4223105 0.4223105 0.4699984 0.4699984 0.5615136 0.5615136 0.5956521 0.5956521 0.6848624 0.6848624 0.7583759 0.7583759 0.9189073 0.9189073 0.9568025 0.9568025 1.1119337 1.1119337 1.1782728 1.1782728 1.2725059 1.2725059 1.4032243 1.4032243 1.4290804 1.4290804 1.4784446 1.4784446 1.6899229 1.6899229 1.7425598 1.7425598 1.9210907 1.9210907 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14527 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850894 -1.9850894 -1.9849059 -1.9849059 -1.9825394 -1.9825394 -1.9797942 -1.9797942 -1.9791337 -1.9791337 -1.9787122 -1.9787122 -1.9768819 -1.9768819 -1.9755423 -1.9755423 -1.9745091 -1.9745091 -1.9729382 -1.9729382 -0.1631520 -0.1631520 -0.0070449 -0.0070449 0.2303861 0.2303861 0.2583683 0.2583683 0.4087817 0.4087817 0.4220335 0.4220335 0.4699956 0.4699956 0.5614567 0.5614567 0.5955735 0.5955735 0.6848883 0.6848883 0.7583044 0.7583044 0.9190636 0.9190636 0.9568165 0.9568165 1.1118440 1.1118440 1.1787225 1.1787225 1.2728831 1.2728831 1.4038009 1.4038009 1.4286745 1.4286745 1.4782633 1.4782633 1.6888992 1.6888992 1.7416654 1.7416654 1.9219553 1.9219553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14414 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850890 -1.9850890 -1.9849064 -1.9849064 -1.9825394 -1.9825394 -1.9797940 -1.9797940 -1.9791339 -1.9791339 -1.9787121 -1.9787121 -1.9768818 -1.9768818 -1.9755427 -1.9755427 -1.9745094 -1.9745094 -1.9729380 -1.9729380 -0.1631824 -0.1631824 -0.0070326 -0.0070326 0.2305906 0.2305906 0.2584662 0.2584662 0.4086839 0.4086839 0.4217595 0.4217595 0.4699930 0.4699930 0.5613998 0.5613998 0.5954955 0.5954955 0.6849140 0.6849140 0.7582337 0.7582337 0.9192192 0.9192192 0.9568296 0.9568296 1.1117546 1.1117546 1.1791735 1.1791735 1.2732553 1.2732553 1.4043728 1.4043728 1.4282770 1.4282770 1.4780848 1.4780848 1.6878781 1.6878781 1.7407742 1.7407742 1.9228187 1.9228187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14302 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850886 -1.9850886 -1.9849070 -1.9849070 -1.9825393 -1.9825393 -1.9797938 -1.9797938 -1.9791341 -1.9791341 -1.9787120 -1.9787120 -1.9768817 -1.9768817 -1.9755431 -1.9755431 -1.9745096 -1.9745096 -1.9729378 -1.9729378 -0.1632127 -0.1632127 -0.0070204 -0.0070204 0.2307950 0.2307950 0.2585635 0.2585635 0.4085843 0.4085843 0.4214885 0.4214885 0.4699907 0.4699907 0.5613431 0.5613431 0.5954180 0.5954180 0.6849394 0.6849394 0.7581638 0.7581638 0.9193741 0.9193741 0.9568419 0.9568419 1.1116655 1.1116655 1.1796258 1.1796258 1.2736223 1.2736223 1.4049396 1.4049396 1.4278883 1.4278883 1.4779090 1.4779090 1.6868596 1.6868596 1.7398862 1.7398862 1.9236809 1.9236809 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14189 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850883 -1.9850883 -1.9849076 -1.9849076 -1.9825393 -1.9825393 -1.9797937 -1.9797937 -1.9791343 -1.9791343 -1.9787119 -1.9787119 -1.9768816 -1.9768816 -1.9755435 -1.9755435 -1.9745099 -1.9745099 -1.9729375 -1.9729375 -0.1632428 -0.1632428 -0.0070082 -0.0070082 0.2309990 0.2309990 0.2586600 0.2586600 0.4084830 0.4084830 0.4212208 0.4212208 0.4699887 0.4699887 0.5612864 0.5612864 0.5953411 0.5953411 0.6849646 0.6849646 0.7580946 0.7580946 0.9195282 0.9195282 0.9568534 0.9568534 1.1115768 1.1115768 1.1800794 1.1800794 1.2739841 1.2739841 1.4055008 1.4055008 1.4275089 1.4275089 1.4777360 1.4777360 1.6858439 1.6858439 1.7390015 1.7390015 1.9245419 1.9245419 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14077 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850879 -1.9850879 -1.9849081 -1.9849081 -1.9825392 -1.9825392 -1.9797935 -1.9797935 -1.9791345 -1.9791345 -1.9787118 -1.9787118 -1.9768815 -1.9768815 -1.9755438 -1.9755438 -1.9745102 -1.9745102 -1.9729373 -1.9729373 -0.1632727 -0.1632727 -0.0069962 -0.0069962 0.2312028 0.2312028 0.2587558 0.2587558 0.4083798 0.4083798 0.4209563 0.4209563 0.4699869 0.4699869 0.5612297 0.5612297 0.5952648 0.5952648 0.6849895 0.6849895 0.7580262 0.7580262 0.9196816 0.9196816 0.9568641 0.9568641 1.1114884 1.1114884 1.1805343 1.1805343 1.2743405 1.2743405 1.4060558 1.4060558 1.4271394 1.4271394 1.4775658 1.4775658 1.6848310 1.6848310 1.7381201 1.7381201 1.9254015 1.9254015 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13964 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850875 -1.9850875 -1.9849087 -1.9849087 -1.9825392 -1.9825392 -1.9797933 -1.9797933 -1.9791346 -1.9791346 -1.9787116 -1.9787116 -1.9768813 -1.9768813 -1.9755442 -1.9755442 -1.9745104 -1.9745104 -1.9729371 -1.9729371 -0.1633024 -0.1633024 -0.0069843 -0.0069843 0.2314063 0.2314063 0.2588508 0.2588508 0.4082748 0.4082748 0.4206951 0.4206951 0.4699853 0.4699853 0.5611732 0.5611732 0.5951890 0.5951890 0.6850143 0.6850143 0.7579585 0.7579585 0.9198343 0.9198343 0.9568740 0.9568740 1.1114003 1.1114003 1.1809905 1.1809905 1.2746916 1.2746916 1.4066041 1.4066041 1.4267804 1.4267804 1.4773983 1.4773983 1.6838209 1.6838209 1.7372421 1.7372421 1.9262599 1.9262599 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13851 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850871 -1.9850871 -1.9849092 -1.9849092 -1.9825391 -1.9825391 -1.9797931 -1.9797931 -1.9791348 -1.9791348 -1.9787115 -1.9787115 -1.9768812 -1.9768812 -1.9755446 -1.9755446 -1.9745107 -1.9745107 -1.9729368 -1.9729368 -0.1633319 -0.1633319 -0.0069725 -0.0069725 0.2316095 0.2316095 0.2589451 0.2589451 0.4081677 0.4081677 0.4204374 0.4204374 0.4699839 0.4699839 0.5611167 0.5611167 0.5951138 0.5951138 0.6850388 0.6850388 0.7578916 0.7578916 0.9199863 0.9199863 0.9568831 0.9568831 1.1113126 1.1113126 1.1814478 1.1814478 1.2750372 1.2750372 1.4071448 1.4071448 1.4264327 1.4264327 1.4772336 1.4772336 1.6828137 1.6828137 1.7363675 1.7363675 1.9271168 1.9271168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13739 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850867 -1.9850867 -1.9849098 -1.9849098 -1.9825391 -1.9825391 -1.9797930 -1.9797930 -1.9791350 -1.9791350 -1.9787114 -1.9787114 -1.9768811 -1.9768811 -1.9755449 -1.9755449 -1.9745109 -1.9745109 -1.9729366 -1.9729366 -0.1633612 -0.1633612 -0.0069608 -0.0069608 0.2318124 0.2318124 0.2590386 0.2590386 0.4080586 0.4080586 0.4201833 0.4201833 0.4699827 0.4699827 0.5610604 0.5610604 0.5950392 0.5950392 0.6850630 0.6850630 0.7578254 0.7578254 0.9201374 0.9201374 0.9568914 0.9568914 1.1112253 1.1112253 1.1819062 1.1819062 1.2753772 1.2753772 1.4076772 1.4076772 1.4260971 1.4260971 1.4770717 1.4770717 1.6818095 1.6818095 1.7354963 1.7354963 1.9279722 1.9279722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13626 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850863 -1.9850863 -1.9849103 -1.9849103 -1.9825390 -1.9825390 -1.9797928 -1.9797928 -1.9791352 -1.9791352 -1.9787113 -1.9787113 -1.9768810 -1.9768810 -1.9755453 -1.9755453 -1.9745112 -1.9745112 -1.9729364 -1.9729364 -0.1633903 -0.1633903 -0.0069491 -0.0069491 0.2320149 0.2320149 0.2591314 0.2591314 0.4079474 0.4079474 0.4199327 0.4199327 0.4699818 0.4699818 0.5610042 0.5610042 0.5949652 0.5949652 0.6850871 0.6850871 0.7577600 0.7577600 0.9202879 0.9202879 0.9568990 0.9568990 1.1111384 1.1111384 1.1823658 1.1823658 1.2757116 1.2757116 1.4082002 1.4082002 1.4257746 1.4257746 1.4769126 1.4769126 1.6808082 1.6808082 1.7346287 1.7346287 1.9288261 1.9288261 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13514 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850859 -1.9850859 -1.9849108 -1.9849108 -1.9825390 -1.9825390 -1.9797926 -1.9797926 -1.9791354 -1.9791354 -1.9787112 -1.9787112 -1.9768809 -1.9768809 -1.9755457 -1.9755457 -1.9745114 -1.9745114 -1.9729362 -1.9729362 -0.1634193 -0.1634193 -0.0069376 -0.0069376 0.2322170 0.2322170 0.2592234 0.2592234 0.4078341 0.4078341 0.4196859 0.4196859 0.4699810 0.4699810 0.5609480 0.5609480 0.5948917 0.5948917 0.6851109 0.6851109 0.7576953 0.7576953 0.9204376 0.9204376 0.9569058 0.9569058 1.1110519 1.1110519 1.1828265 1.1828265 1.2760403 1.2760403 1.4087129 1.4087129 1.4254662 1.4254662 1.4767563 1.4767563 1.6798100 1.6798100 1.7337646 1.7337646 1.9296784 1.9296784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13401 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850855 -1.9850855 -1.9849114 -1.9849114 -1.9825389 -1.9825389 -1.9797924 -1.9797924 -1.9791356 -1.9791356 -1.9787111 -1.9787111 -1.9768808 -1.9768808 -1.9755460 -1.9755460 -1.9745117 -1.9745117 -1.9729360 -1.9729360 -0.1634480 -0.1634480 -0.0069262 -0.0069262 0.2324188 0.2324188 0.2593146 0.2593146 0.4077186 0.4077186 0.4194429 0.4194429 0.4699804 0.4699804 0.5608920 0.5608920 0.5948188 0.5948188 0.6851345 0.6851345 0.7576313 0.7576313 0.9205865 0.9205865 0.9569118 0.9569118 1.1109659 1.1109659 1.1832882 1.1832882 1.2763631 1.2763631 1.4092139 1.4092139 1.4251733 1.4251733 1.4766029 1.4766029 1.6788149 1.6788149 1.7329041 1.7329041 1.9305291 1.9305291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13288 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850851 -1.9850851 -1.9849119 -1.9849119 -1.9825389 -1.9825389 -1.9797923 -1.9797923 -1.9791358 -1.9791358 -1.9787110 -1.9787110 -1.9768807 -1.9768807 -1.9755464 -1.9755464 -1.9745119 -1.9745119 -1.9729357 -1.9729357 -0.1634766 -0.1634766 -0.0069148 -0.0069148 0.2326203 0.2326203 0.2594051 0.2594051 0.4076008 0.4076008 0.4192037 0.4192037 0.4699799 0.4699799 0.5608362 0.5608362 0.5947465 0.5947465 0.6851579 0.6851579 0.7575681 0.7575681 0.9207346 0.9207346 0.9569171 0.9569171 1.1108802 1.1108802 1.1837509 1.1837509 1.2766801 1.2766801 1.4097018 1.4097018 1.4248974 1.4248974 1.4764523 1.4764523 1.6778230 1.6778230 1.7320472 1.7320472 1.9313781 1.9313781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13176 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850847 -1.9850847 -1.9849125 -1.9849125 -1.9825388 -1.9825388 -1.9797921 -1.9797921 -1.9791359 -1.9791359 -1.9787109 -1.9787109 -1.9768806 -1.9768806 -1.9755468 -1.9755468 -1.9745122 -1.9745122 -1.9729355 -1.9729355 -0.1635049 -0.1635049 -0.0069036 -0.0069036 0.2328213 0.2328213 0.2594948 0.2594948 0.4074807 0.4074807 0.4189685 0.4189685 0.4699797 0.4699797 0.5607804 0.5607804 0.5946748 0.5946748 0.6851810 0.6851810 0.7575056 0.7575056 0.9208820 0.9208820 0.9569217 0.9569217 1.1107950 1.1107950 1.1842146 1.1842146 1.2769911 1.2769911 1.4101748 1.4101748 1.4246401 1.4246401 1.4763045 1.4763045 1.6768343 1.6768343 1.7311941 1.7311941 1.9322253 1.9322253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13063 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850843 -1.9850843 -1.9849130 -1.9849130 -1.9825387 -1.9825387 -1.9797919 -1.9797919 -1.9791361 -1.9791361 -1.9787108 -1.9787108 -1.9768805 -1.9768805 -1.9755471 -1.9755471 -1.9745124 -1.9745124 -1.9729353 -1.9729353 -0.1635331 -0.1635331 -0.0068925 -0.0068925 0.2330218 0.2330218 0.2595837 0.2595837 0.4073582 0.4073582 0.4187373 0.4187373 0.4699795 0.4699795 0.5607249 0.5607249 0.5946036 0.5946036 0.6852039 0.6852039 0.7574438 0.7574438 0.9210286 0.9210286 0.9569256 0.9569256 1.1107102 1.1107102 1.1846792 1.1846792 1.2772961 1.2772961 1.4106311 1.4106311 1.4244033 1.4244033 1.4761596 1.4761596 1.6758488 1.6758488 1.7303447 1.7303447 1.9330706 1.9330706 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12950 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850839 -1.9850839 -1.9849136 -1.9849136 -1.9825387 -1.9825387 -1.9797918 -1.9797918 -1.9791363 -1.9791363 -1.9787107 -1.9787107 -1.9768804 -1.9768804 -1.9755475 -1.9755475 -1.9745126 -1.9745126 -1.9729351 -1.9729351 -0.1635610 -0.1635610 -0.0068815 -0.0068815 0.2332220 0.2332220 0.2596717 0.2596717 0.4072334 0.4072334 0.4185103 0.4185103 0.4699796 0.4699796 0.5606694 0.5606694 0.5945331 0.5945331 0.6852266 0.6852266 0.7573827 0.7573827 0.9211743 0.9211743 0.9569288 0.9569288 1.1106259 1.1106259 1.1851447 1.1851447 1.2775950 1.2775950 1.4110686 1.4110686 1.4241892 1.4241892 1.4760175 1.4760175 1.6748667 1.6748667 1.7294991 1.7294991 1.9339141 1.9339141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12838 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850835 -1.9850835 -1.9849141 -1.9849141 -1.9825386 -1.9825386 -1.9797916 -1.9797916 -1.9791365 -1.9791365 -1.9787106 -1.9787106 -1.9768803 -1.9768803 -1.9755478 -1.9755478 -1.9745129 -1.9745129 -1.9729349 -1.9729349 -0.1635888 -0.1635888 -0.0068705 -0.0068705 0.2334217 0.2334217 0.2597590 0.2597590 0.4071061 0.4071061 0.4182874 0.4182874 0.4699797 0.4699797 0.5606141 0.5606141 0.5944631 0.5944631 0.6852491 0.6852491 0.7573224 0.7573224 0.9213193 0.9213193 0.9569312 0.9569312 1.1105421 1.1105421 1.1856111 1.1856111 1.2778877 1.2778877 1.4114847 1.4114847 1.4240002 1.4240002 1.4758783 1.4758783 1.6738879 1.6738879 1.7286573 1.7286573 1.9347556 1.9347556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12725 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850831 -1.9850831 -1.9849146 -1.9849146 -1.9825386 -1.9825386 -1.9797914 -1.9797914 -1.9791366 -1.9791366 -1.9787105 -1.9787105 -1.9768802 -1.9768802 -1.9755482 -1.9755482 -1.9745131 -1.9745131 -1.9729346 -1.9729346 -0.1636163 -0.1636163 -0.0068597 -0.0068597 0.2336209 0.2336209 0.2598455 0.2598455 0.4069764 0.4069764 0.4180687 0.4180687 0.4699800 0.4699800 0.5605590 0.5605590 0.5943938 0.5943938 0.6852713 0.6852713 0.7572627 0.7572627 0.9214635 0.9214635 0.9569330 0.9569330 1.1104587 1.1104587 1.1860783 1.1860783 1.2781742 1.2781742 1.4118768 1.4118768 1.4238390 1.4238390 1.4757420 1.4757420 1.6729126 1.6729126 1.7278195 1.7278195 1.9355951 1.9355951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12613 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850827 -1.9850827 -1.9849152 -1.9849152 -1.9825385 -1.9825385 -1.9797913 -1.9797913 -1.9791368 -1.9791368 -1.9787104 -1.9787104 -1.9768801 -1.9768801 -1.9755485 -1.9755485 -1.9745133 -1.9745133 -1.9729344 -1.9729344 -0.1636437 -0.1636437 -0.0068490 -0.0068490 0.2338196 0.2338196 0.2599312 0.2599312 0.4068442 0.4068442 0.4178543 0.4178543 0.4699805 0.4699805 0.5605041 0.5605041 0.5943250 0.5943250 0.6852933 0.6852933 0.7572038 0.7572038 0.9216069 0.9216069 0.9569341 0.9569341 1.1103759 1.1103759 1.1865462 1.1865462 1.2784543 1.2784543 1.4122422 1.4122422 1.4237083 1.4237083 1.4756086 1.4756086 1.6719408 1.6719408 1.7269856 1.7269856 1.9364326 1.9364326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12500 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850823 -1.9850823 -1.9849157 -1.9849157 -1.9825385 -1.9825385 -1.9797911 -1.9797911 -1.9791370 -1.9791370 -1.9787103 -1.9787103 -1.9768800 -1.9768800 -1.9755488 -1.9755488 -1.9745136 -1.9745136 -1.9729342 -1.9729342 -0.1636708 -0.1636708 -0.0068383 -0.0068383 0.2340178 0.2340178 0.2600160 0.2600160 0.4067095 0.4067095 0.4176443 0.4176443 0.4699810 0.4699810 0.5604493 0.5604493 0.5942568 0.5942568 0.6853151 0.6853151 0.7571455 0.7571455 0.9217495 0.9217495 0.9569345 0.9569345 1.1102935 1.1102935 1.1870149 1.1870149 1.2787281 1.2787281 1.4125779 1.4125779 1.4236111 1.4236111 1.4754781 1.4754781 1.6709726 1.6709726 1.7261556 1.7261556 1.9372679 1.9372679 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12387 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850819 -1.9850819 -1.9849162 -1.9849162 -1.9825384 -1.9825384 -1.9797910 -1.9797910 -1.9791372 -1.9791372 -1.9787102 -1.9787102 -1.9768798 -1.9768798 -1.9755492 -1.9755492 -1.9745138 -1.9745138 -1.9729340 -1.9729340 -0.1636978 -0.1636978 -0.0068278 -0.0068278 0.2342155 0.2342155 0.2601001 0.2601001 0.4065723 0.4065723 0.4174386 0.4174386 0.4699817 0.4699817 0.5603947 0.5603947 0.5941892 0.5941892 0.6853367 0.6853367 0.7570880 0.7570880 0.9218912 0.9218912 0.9569343 0.9569343 1.1102116 1.1102116 1.1874843 1.1874843 1.2789954 1.2789954 1.4128811 1.4128811 1.4235502 1.4235502 1.4753505 1.4753505 1.6700079 1.6700079 1.7253297 1.7253297 1.9381010 1.9381010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12275 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850815 -1.9850815 -1.9849168 -1.9849168 -1.9825384 -1.9825384 -1.9797908 -1.9797908 -1.9791373 -1.9791373 -1.9787101 -1.9787101 -1.9768797 -1.9768797 -1.9755495 -1.9755495 -1.9745140 -1.9745140 -1.9729338 -1.9729338 -0.1637245 -0.1637245 -0.0068174 -0.0068174 0.2344126 0.2344126 0.2601833 0.2601833 0.4064326 0.4064326 0.4172373 0.4172373 0.4699824 0.4699824 0.5603403 0.5603403 0.5941222 0.5941222 0.6853581 0.6853581 0.7570311 0.7570311 0.9220321 0.9220321 0.9569335 0.9569335 1.1101303 1.1101303 1.1879543 1.1879543 1.2792562 1.2792562 1.4131491 1.4131491 1.4235282 1.4235282 1.4752259 1.4752259 1.6690470 1.6690470 1.7245079 1.7245079 1.9389318 1.9389318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12162 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488883 -3.2488883 -3.2392558 -3.2392558 -3.2138488 -3.2138488 -1.9850811 -1.9850811 -1.9849173 -1.9849173 -1.9825383 -1.9825383 -1.9797906 -1.9797906 -1.9791375 -1.9791375 -1.9787100 -1.9787100 -1.9768796 -1.9768796 -1.9755499 -1.9755499 -1.9745142 -1.9745142 -1.9729336 -1.9729336 -0.1637511 -0.1637511 -0.0068071 -0.0068071 0.2346092 0.2346092 0.2602656 0.2602656 0.4062903 0.4062903 0.4170404 0.4170404 0.4699833 0.4699833 0.5602861 0.5602861 0.5940559 0.5940559 0.6853792 0.6853792 0.7569749 0.7569749 0.9221722 0.9221722 0.9569320 0.9569320 1.1100495 1.1100495 1.1884250 1.1884250 1.2795105 1.2795105 1.4133799 1.4133799 1.4235471 1.4235471 1.4751041 1.4751041 1.6680898 1.6680898 1.7236903 1.7236903 1.9397603 1.9397603 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12050 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850915 -1.9850915 -1.9849180 -1.9849180 -1.9825457 -1.9825457 -1.9797928 -1.9797928 -1.9791480 -1.9791480 -1.9787377 -1.9787377 -1.9769017 -1.9769017 -1.9755515 -1.9755515 -1.9745355 -1.9745355 -1.9729367 -1.9729367 -0.1637777 -0.1637777 -0.0067969 -0.0067969 0.2348049 0.2348049 0.2603449 0.2603449 0.4061441 0.4061441 0.4168478 0.4168478 0.4699838 0.4699838 0.5602294 0.5602294 0.5939807 0.5939807 0.6853996 0.6853996 0.7569107 0.7569107 0.9223109 0.9223109 0.9569289 0.9569289 1.1099684 1.1099684 1.1888960 1.1888960 1.2797547 1.2797547 1.4135705 1.4135705 1.4236077 1.4236077 1.4749852 1.4749852 1.6671319 1.6671319 1.7228673 1.7228673 1.9405849 1.9405849 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11937 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850912 -1.9850912 -1.9849186 -1.9849186 -1.9825457 -1.9825457 -1.9797926 -1.9797926 -1.9791482 -1.9791482 -1.9787377 -1.9787377 -1.9769017 -1.9769017 -1.9755519 -1.9755519 -1.9745357 -1.9745357 -1.9729365 -1.9729365 -0.1638038 -0.1638038 -0.0067868 -0.0067868 0.2350003 0.2350003 0.2604256 0.2604256 0.4059969 0.4059969 0.4166598 0.4166598 0.4699849 0.4699849 0.5601756 0.5601756 0.5939155 0.5939155 0.6854203 0.6854203 0.7568559 0.7568559 0.9224492 0.9224492 0.9569262 0.9569262 1.1098886 1.1098886 1.1893678 1.1893678 1.2799956 1.2799956 1.4137235 1.4137235 1.4237117 1.4237117 1.4748693 1.4748693 1.6661824 1.6661824 1.7220581 1.7220581 1.9414085 1.9414085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11824 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850908 -1.9850908 -1.9849191 -1.9849191 -1.9825456 -1.9825456 -1.9797924 -1.9797924 -1.9791484 -1.9791484 -1.9787376 -1.9787376 -1.9769016 -1.9769016 -1.9755522 -1.9755522 -1.9745359 -1.9745359 -1.9729363 -1.9729363 -0.1638297 -0.1638297 -0.0067768 -0.0067768 0.2351951 0.2351951 0.2605054 0.2605054 0.4058472 0.4058472 0.4164763 0.4164763 0.4699860 0.4699860 0.5601221 0.5601221 0.5938509 0.5938509 0.6854408 0.6854408 0.7568017 0.7568017 0.9225868 0.9225868 0.9569229 0.9569229 1.1098094 1.1098094 1.1898400 1.1898400 1.2802298 1.2802298 1.4138379 1.4138379 1.4238581 1.4238581 1.4747563 1.4747563 1.6652368 1.6652368 1.7212531 1.7212531 1.9422295 1.9422295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11712 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850904 -1.9850904 -1.9849196 -1.9849196 -1.9825456 -1.9825456 -1.9797923 -1.9797923 -1.9791485 -1.9791485 -1.9787376 -1.9787376 -1.9769016 -1.9769016 -1.9755525 -1.9755525 -1.9745362 -1.9745362 -1.9729361 -1.9729361 -0.1638554 -0.1638554 -0.0067668 -0.0067668 0.2353892 0.2353892 0.2605844 0.2605844 0.4056951 0.4056951 0.4162972 0.4162972 0.4699872 0.4699872 0.5600687 0.5600687 0.5937869 0.5937869 0.6854611 0.6854611 0.7567482 0.7567482 0.9227234 0.9227234 0.9569190 0.9569190 1.1097307 1.1097307 1.1903128 1.1903128 1.2804572 1.2804572 1.4139151 1.4139151 1.4240453 1.4240453 1.4746464 1.4746464 1.6642951 1.6642951 1.7204525 1.7204525 1.9430480 1.9430480 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11599 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850901 -1.9850901 -1.9849201 -1.9849201 -1.9825455 -1.9825455 -1.9797921 -1.9797921 -1.9791487 -1.9791487 -1.9787376 -1.9787376 -1.9769016 -1.9769016 -1.9755529 -1.9755529 -1.9745364 -1.9745364 -1.9729359 -1.9729359 -0.1638809 -0.1638809 -0.0067570 -0.0067570 0.2355827 0.2355827 0.2606625 0.2606625 0.4055406 0.4055406 0.4161226 0.4161226 0.4699885 0.4699885 0.5600156 0.5600156 0.5937235 0.5937235 0.6854811 0.6854811 0.7566953 0.7566953 0.9228592 0.9228592 0.9569145 0.9569145 1.1096526 1.1096526 1.1907859 1.1907859 1.2806778 1.2806778 1.4139573 1.4139573 1.4242710 1.4242710 1.4745394 1.4745394 1.6633575 1.6633575 1.7196563 1.7196563 1.9438638 1.9438638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11486 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850897 -1.9850897 -1.9849206 -1.9849206 -1.9825455 -1.9825455 -1.9797920 -1.9797920 -1.9791489 -1.9791489 -1.9787375 -1.9787375 -1.9769015 -1.9769015 -1.9755532 -1.9755532 -1.9745366 -1.9745366 -1.9729357 -1.9729357 -0.1639062 -0.1639062 -0.0067473 -0.0067473 0.2357755 0.2357755 0.2607397 0.2607397 0.4053837 0.4053837 0.4159523 0.4159523 0.4699898 0.4699898 0.5599628 0.5599628 0.5936607 0.5936607 0.6855010 0.6855010 0.7566432 0.7566432 0.9229941 0.9229941 0.9569095 0.9569095 1.1095751 1.1095751 1.1912594 1.1912594 1.2808914 1.2808914 1.4139677 1.4139677 1.4245322 1.4245322 1.4744353 1.4744353 1.6624241 1.6624241 1.7188646 1.7188646 1.9446769 1.9446769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11374 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850893 -1.9850893 -1.9849212 -1.9849212 -1.9825455 -1.9825455 -1.9797918 -1.9797918 -1.9791490 -1.9791490 -1.9787375 -1.9787375 -1.9769015 -1.9769015 -1.9755535 -1.9755535 -1.9745368 -1.9745368 -1.9729356 -1.9729356 -0.1639312 -0.1639312 -0.0067376 -0.0067376 0.2359676 0.2359676 0.2608161 0.2608161 0.4052246 0.4052246 0.4157865 0.4157865 0.4699912 0.4699912 0.5599101 0.5599101 0.5935986 0.5935986 0.6855206 0.6855206 0.7565916 0.7565916 0.9231282 0.9231282 0.9569039 0.9569039 1.1094982 1.1094982 1.1917332 1.1917332 1.2810982 1.2810982 1.4139493 1.4139493 1.4248255 1.4248255 1.4743342 1.4743342 1.6614948 1.6614948 1.7180774 1.7180774 1.9454871 1.9454871 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11261 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850890 -1.9850890 -1.9849217 -1.9849217 -1.9825454 -1.9825454 -1.9797916 -1.9797916 -1.9791492 -1.9791492 -1.9787375 -1.9787375 -1.9769014 -1.9769014 -1.9755538 -1.9755538 -1.9745371 -1.9745371 -1.9729354 -1.9729354 -0.1639561 -0.1639561 -0.0067281 -0.0067281 0.2361590 0.2361590 0.2608916 0.2608916 0.4050633 0.4050633 0.4156250 0.4156250 0.4699926 0.4699926 0.5598578 0.5598578 0.5935370 0.5935370 0.6855400 0.6855400 0.7565408 0.7565408 0.9232613 0.9232613 0.9568978 0.9568978 1.1094218 1.1094218 1.1922073 1.1922073 1.2812980 1.2812980 1.4139059 1.4139059 1.4251475 1.4251475 1.4742361 1.4742361 1.6605698 1.6605698 1.7172947 1.7172947 1.9462945 1.9462945 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11149 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850886 -1.9850886 -1.9849222 -1.9849222 -1.9825454 -1.9825454 -1.9797915 -1.9797915 -1.9791494 -1.9791494 -1.9787374 -1.9787374 -1.9769014 -1.9769014 -1.9755541 -1.9755541 -1.9745373 -1.9745373 -1.9729352 -1.9729352 -0.1639807 -0.1639807 -0.0067187 -0.0067187 0.2363496 0.2363496 0.2609662 0.2609662 0.4048998 0.4048998 0.4154678 0.4154678 0.4699941 0.4699941 0.5598057 0.5598057 0.5934761 0.5934761 0.6855592 0.6855592 0.7564905 0.7564905 0.9233936 0.9233936 0.9568911 0.9568911 1.1093460 1.1093460 1.1926816 1.1926816 1.2814908 1.2814908 1.4138407 1.4138407 1.4254946 1.4254946 1.4741410 1.4741410 1.6596491 1.6596491 1.7165167 1.7165167 1.9470989 1.9470989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11036 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850882 -1.9850882 -1.9849227 -1.9849227 -1.9825453 -1.9825453 -1.9797913 -1.9797913 -1.9791495 -1.9791495 -1.9787374 -1.9787374 -1.9769014 -1.9769014 -1.9755544 -1.9755544 -1.9745375 -1.9745375 -1.9729350 -1.9729350 -0.1640051 -0.1640051 -0.0067093 -0.0067093 0.2365395 0.2365395 0.2610400 0.2610400 0.4047342 0.4047342 0.4153148 0.4153148 0.4699957 0.4699957 0.5597538 0.5597538 0.5934157 0.5934157 0.6855782 0.6855782 0.7564410 0.7564410 0.9235249 0.9235249 0.9568840 0.9568840 1.1092709 1.1092709 1.1931561 1.1931561 1.2816766 1.2816766 1.4137571 1.4137571 1.4258634 1.4258634 1.4740489 1.4740489 1.6587327 1.6587327 1.7157434 1.7157434 1.9479002 1.9479002 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10923 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850879 -1.9850879 -1.9849232 -1.9849232 -1.9825453 -1.9825453 -1.9797912 -1.9797912 -1.9791497 -1.9791497 -1.9787374 -1.9787374 -1.9769013 -1.9769013 -1.9755547 -1.9755547 -1.9745377 -1.9745377 -1.9729348 -1.9729348 -0.1640293 -0.1640293 -0.0067001 -0.0067001 0.2367286 0.2367286 0.2611128 0.2611128 0.4045667 0.4045667 0.4151660 0.4151660 0.4699973 0.4699973 0.5597023 0.5597023 0.5933560 0.5933560 0.6855970 0.6855970 0.7563920 0.7563920 0.9236553 0.9236553 0.9568763 0.9568763 1.1091963 1.1091963 1.1936307 1.1936307 1.2818553 1.2818553 1.4136581 1.4136581 1.4262510 1.4262510 1.4739598 1.4739598 1.6578209 1.6578209 1.7149748 1.7149748 1.9486985 1.9486985 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10811 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850875 -1.9850875 -1.9849237 -1.9849237 -1.9825452 -1.9825452 -1.9797910 -1.9797910 -1.9791498 -1.9791498 -1.9787373 -1.9787373 -1.9769013 -1.9769013 -1.9755550 -1.9755550 -1.9745379 -1.9745379 -1.9729346 -1.9729346 -0.1640533 -0.1640533 -0.0066909 -0.0066909 0.2369170 0.2369170 0.2611848 0.2611848 0.4043973 0.4043973 0.4150214 0.4150214 0.4699989 0.4699989 0.5596510 0.5596510 0.5932969 0.5932969 0.6856155 0.6856155 0.7563437 0.7563437 0.9237848 0.9237848 0.9568681 0.9568681 1.1091223 1.1091223 1.1941055 1.1941055 1.2820270 1.2820270 1.4135464 1.4135464 1.4266544 1.4266544 1.4738737 1.4738737 1.6569136 1.6569136 1.7142109 1.7142109 1.9494935 1.9494935 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10698 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850871 -1.9850871 -1.9849242 -1.9849242 -1.9825452 -1.9825452 -1.9797909 -1.9797909 -1.9791500 -1.9791500 -1.9787373 -1.9787373 -1.9769013 -1.9769013 -1.9755553 -1.9755553 -1.9745382 -1.9745382 -1.9729345 -1.9729345 -0.1640771 -0.1640771 -0.0066819 -0.0066819 0.2371045 0.2371045 0.2612559 0.2612559 0.4042261 0.4042261 0.4148808 0.4148808 0.4700006 0.4700006 0.5596000 0.5596000 0.5932384 0.5932384 0.6856339 0.6856339 0.7562961 0.7562961 0.9239134 0.9239134 0.9568595 0.9568595 1.1090490 1.1090490 1.1945802 1.1945802 1.2821916 1.2821916 1.4134244 1.4134244 1.4270714 1.4270714 1.4737905 1.4737905 1.6560108 1.6560108 1.7134520 1.7134520 1.9502854 1.9502854 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10586 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850868 -1.9850868 -1.9849247 -1.9849247 -1.9825452 -1.9825452 -1.9797907 -1.9797907 -1.9791501 -1.9791501 -1.9787373 -1.9787373 -1.9769012 -1.9769012 -1.9755556 -1.9755556 -1.9745384 -1.9745384 -1.9729343 -1.9729343 -0.1641006 -0.1641006 -0.0066729 -0.0066729 0.2372911 0.2372911 0.2613261 0.2613261 0.4040532 0.4040532 0.4147442 0.4147442 0.4700023 0.4700023 0.5595493 0.5595493 0.5931805 0.5931805 0.6856520 0.6856520 0.7562490 0.7562490 0.9240410 0.9240410 0.9568503 0.9568503 1.1089762 1.1089762 1.1950550 1.1950550 1.2823490 1.2823490 1.4132942 1.4132942 1.4274997 1.4274997 1.4737104 1.4737104 1.6551128 1.6551128 1.7126979 1.7126979 1.9510738 1.9510738 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10473 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392562 -3.2392562 -3.2138503 -3.2138503 -1.9850864 -1.9850864 -1.9849252 -1.9849252 -1.9825451 -1.9825451 -1.9797906 -1.9797906 -1.9791503 -1.9791503 -1.9787372 -1.9787372 -1.9769012 -1.9769012 -1.9755559 -1.9755559 -1.9745386 -1.9745386 -1.9729341 -1.9729341 -0.1641240 -0.1641240 -0.0066641 -0.0066641 0.2374769 0.2374769 0.2613954 0.2613954 0.4038787 0.4038787 0.4146115 0.4146115 0.4700041 0.4700041 0.5594989 0.5594989 0.5931232 0.5931232 0.6856699 0.6856699 0.7562026 0.7562026 0.9241677 0.9241677 0.9568407 0.9568407 1.1089041 1.1089041 1.1955297 1.1955297 1.2824993 1.2824993 1.4131576 1.4131576 1.4279375 1.4279375 1.4736333 1.4736333 1.6542195 1.6542195 1.7119488 1.7119488 1.9518589 1.9518589 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10360 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392563 -3.2392563 -3.2138503 -3.2138503 -1.9850860 -1.9850860 -1.9849257 -1.9849257 -1.9825451 -1.9825451 -1.9797905 -1.9797905 -1.9791504 -1.9791504 -1.9787372 -1.9787372 -1.9769011 -1.9769011 -1.9755562 -1.9755562 -1.9745388 -1.9745388 -1.9729339 -1.9729339 -0.1641471 -0.1641471 -0.0066554 -0.0066554 0.2376619 0.2376619 0.2614638 0.2614638 0.4037027 0.4037027 0.4144827 0.4144827 0.4700058 0.4700058 0.5594488 0.5594488 0.5930666 0.5930666 0.6856877 0.6856877 0.7561568 0.7561568 0.9242935 0.9242935 0.9568307 0.9568307 1.1088327 1.1088327 1.1960043 1.1960043 1.2826425 1.2826425 1.4130162 1.4130162 1.4283830 1.4283830 1.4735592 1.4735592 1.6533310 1.6533310 1.7112048 1.7112048 1.9526404 1.9526404 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10248 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392563 -3.2392563 -3.2138503 -3.2138503 -1.9850857 -1.9850857 -1.9849262 -1.9849262 -1.9825450 -1.9825450 -1.9797903 -1.9797903 -1.9791506 -1.9791506 -1.9787372 -1.9787372 -1.9769011 -1.9769011 -1.9755565 -1.9755565 -1.9745390 -1.9745390 -1.9729338 -1.9729338 -0.1641699 -0.1641699 -0.0066467 -0.0066467 0.2378459 0.2378459 0.2615313 0.2615313 0.4035253 0.4035253 0.4143575 0.4143575 0.4700076 0.4700076 0.5593990 0.5593990 0.5930105 0.5930105 0.6857052 0.6857052 0.7561117 0.7561117 0.9244183 0.9244183 0.9568202 0.9568202 1.1087618 1.1087618 1.1964787 1.1964787 1.2827785 1.2827785 1.4128712 1.4128712 1.4288350 1.4288350 1.4734881 1.4734881 1.6524474 1.6524474 1.7104658 1.7104658 1.9534184 1.9534184 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4192.427 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10135 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392563 -3.2392563 -3.2138503 -3.2138503 -1.9850853 -1.9850853 -1.9849267 -1.9849267 -1.9825450 -1.9825450 -1.9797902 -1.9797902 -1.9791507 -1.9791507 -1.9787371 -1.9787371 -1.9769011 -1.9769011 -1.9755568 -1.9755568 -1.9745392 -1.9745392 -1.9729336 -1.9729336 -0.1641926 -0.1641926 -0.0066382 -0.0066382 0.2380290 0.2380290 0.2615979 0.2615979 0.4033467 0.4033467 0.4142360 0.4142360 0.4700095 0.4700095 0.5593495 0.5593495 0.5929551 0.5929551 0.6857225 0.6857225 0.7560671 0.7560671 0.9245421 0.9245421 0.9568094 0.9568094 1.1086916 1.1086916 1.1969529 1.1969529 1.2829074 1.2829074 1.4127239 1.4127239 1.4292921 1.4292921 1.4734200 1.4734200 1.6515687 1.6515687 1.7097320 1.7097320 1.9541928 1.9541928 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10023 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392563 -3.2392563 -3.2138503 -3.2138503 -1.9850849 -1.9850849 -1.9849272 -1.9849272 -1.9825450 -1.9825450 -1.9797900 -1.9797900 -1.9791509 -1.9791509 -1.9787371 -1.9787371 -1.9769010 -1.9769010 -1.9755571 -1.9755571 -1.9745394 -1.9745394 -1.9729334 -1.9729334 -0.1642150 -0.1642150 -0.0066297 -0.0066297 0.2382111 0.2382111 0.2616635 0.2616635 0.4031669 0.4031669 0.4141181 0.4141181 0.4700113 0.4700113 0.5593004 0.5593004 0.5929003 0.5929003 0.6857396 0.6857396 0.7560232 0.7560232 0.9246649 0.9246649 0.9567981 0.9567981 1.1086221 1.1086221 1.1974269 1.1974269 1.2830292 1.2830292 1.4125752 1.4125752 1.4297534 1.4297534 1.4733549 1.4733549 1.6506952 1.6506952 1.7090033 1.7090033 1.9549633 1.9549633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09910 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392563 -3.2392563 -3.2138503 -3.2138503 -1.9850846 -1.9850846 -1.9849277 -1.9849277 -1.9825449 -1.9825449 -1.9797899 -1.9797899 -1.9791510 -1.9791510 -1.9787371 -1.9787371 -1.9769010 -1.9769010 -1.9755574 -1.9755574 -1.9745396 -1.9745396 -1.9729332 -1.9729332 -0.1642372 -0.1642372 -0.0066213 -0.0066213 0.2383923 0.2383923 0.2617283 0.2617283 0.4029861 0.4029861 0.4140037 0.4140037 0.4700131 0.4700131 0.5592516 0.5592516 0.5928462 0.5928462 0.6857564 0.6857564 0.7559798 0.7559798 0.9247868 0.9247868 0.9567864 0.9567864 1.1085532 1.1085532 1.1979005 1.1979005 1.2831438 1.2831438 1.4124259 1.4124259 1.4302178 1.4302178 1.4732928 1.4732928 1.6498267 1.6498267 1.7082800 1.7082800 1.9557301 1.9557301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09797 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488892 -3.2488892 -3.2392563 -3.2392563 -3.2138503 -3.2138503 -1.9850842 -1.9850842 -1.9849282 -1.9849282 -1.9825449 -1.9825449 -1.9797897 -1.9797897 -1.9791511 -1.9791511 -1.9787370 -1.9787370 -1.9769010 -1.9769010 -1.9755577 -1.9755577 -1.9745398 -1.9745398 -1.9729331 -1.9729331 -0.1642592 -0.1642592 -0.0066131 -0.0066131 0.2385725 0.2385725 0.2617922 0.2617922 0.4028044 0.4028044 0.4138926 0.4138926 0.4700150 0.4700150 0.5592032 0.5592032 0.5927926 0.5927926 0.6857731 0.6857731 0.7559371 0.7559371 0.9249077 0.9249077 0.9567743 0.9567743 1.1084850 1.1084850 1.1983737 1.1983737 1.2832513 1.2832513 1.4122767 1.4122767 1.4306846 1.4306846 1.4732337 1.4732337 1.6489635 1.6489635 1.7075619 1.7075619 1.9564929 1.9564929 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09685 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488893 -3.2488893 -3.2392563 -3.2392563 -3.2138503 -3.2138503 -1.9850838 -1.9850838 -1.9849287 -1.9849287 -1.9825448 -1.9825448 -1.9797896 -1.9797896 -1.9791513 -1.9791513 -1.9787370 -1.9787370 -1.9769009 -1.9769009 -1.9755579 -1.9755579 -1.9745399 -1.9745399 -1.9729329 -1.9729329 -0.1642810 -0.1642810 -0.0066049 -0.0066049 0.2387517 0.2387517 0.2618551 0.2618551 0.4026219 0.4026219 0.4137848 0.4137848 0.4700169 0.4700169 0.5591551 0.5591551 0.5927397 0.5927397 0.6857896 0.6857896 0.7558950 0.7558950 0.9250275 0.9250275 0.9567618 0.9567618 1.1084174 1.1084174 1.1988465 1.1988465 1.2833517 1.2833517 1.4121283 1.4121283 1.4311531 1.4311531 1.4731776 1.4731776 1.6481056 1.6481056 1.7068493 1.7068493 1.9572518 1.9572518 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09572 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488893 -3.2488893 -3.2392563 -3.2392563 -3.2138503 -3.2138503 -1.9850835 -1.9850835 -1.9849291 -1.9849291 -1.9825448 -1.9825448 -1.9797895 -1.9797895 -1.9791514 -1.9791514 -1.9787370 -1.9787370 -1.9769009 -1.9769009 -1.9755582 -1.9755582 -1.9745401 -1.9745401 -1.9729328 -1.9729328 -0.1643025 -0.1643025 -0.0065969 -0.0065969 0.2389299 0.2389299 0.2619171 0.2619171 0.4024387 0.4024387 0.4136802 0.4136802 0.4700187 0.4700187 0.5591073 0.5591073 0.5926873 0.5926873 0.6858059 0.6858059 0.7558534 0.7558534 0.9251464 0.9251464 0.9567490 0.9567490 1.1083505 1.1083505 1.1993188 1.1993188 1.2834449 1.2834449 1.4119812 1.4119812 1.4316226 1.4316226 1.4731246 1.4731246 1.6472530 1.6472530 1.7061421 1.7061421 1.9580065 1.9580065 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09459 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488893 -3.2488893 -3.2392563 -3.2392563 -3.2138503 -3.2138503 -1.9850831 -1.9850831 -1.9849296 -1.9849296 -1.9825447 -1.9825447 -1.9797893 -1.9797893 -1.9791515 -1.9791515 -1.9787369 -1.9787369 -1.9769009 -1.9769009 -1.9755585 -1.9755585 -1.9745403 -1.9745403 -1.9729326 -1.9729326 -0.1643238 -0.1643238 -0.0065889 -0.0065889 0.2391070 0.2391070 0.2619782 0.2619782 0.4022550 0.4022550 0.4135788 0.4135788 0.4700206 0.4700206 0.5590599 0.5590599 0.5926356 0.5926356 0.6858219 0.6858219 0.7558125 0.7558125 0.9252643 0.9252643 0.9567358 0.9567358 1.1082843 1.1082843 1.1997906 1.1997906 1.2835312 1.2835312 1.4118358 1.4118358 1.4320927 1.4320927 1.4730745 1.4730745 1.6464059 1.6464059 1.7054404 1.7054404 1.9587571 1.9587571 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09347 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488893 -3.2488893 -3.2392563 -3.2392563 -3.2138503 -3.2138503 -1.9850828 -1.9850828 -1.9849301 -1.9849301 -1.9825447 -1.9825447 -1.9797892 -1.9797892 -1.9791517 -1.9791517 -1.9787369 -1.9787369 -1.9769008 -1.9769008 -1.9755587 -1.9755587 -1.9745405 -1.9745405 -1.9729324 -1.9729324 -0.1643449 -0.1643449 -0.0065810 -0.0065810 0.2392830 0.2392830 0.2620384 0.2620384 0.4020708 0.4020708 0.4134803 0.4134803 0.4700225 0.4700225 0.5590129 0.5590129 0.5925845 0.5925845 0.6858378 0.6858378 0.7557721 0.7557721 0.9253811 0.9253811 0.9567223 0.9567223 1.1082188 1.1082188 1.2002618 1.2002618 1.2836104 1.2836104 1.4116924 1.4116924 1.4325628 1.4325628 1.4730274 1.4730274 1.6455643 1.6455643 1.7047443 1.7047443 1.9595034 1.9595034 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09234 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488893 -3.2488893 -3.2392563 -3.2392563 -3.2138503 -3.2138503 -1.9850824 -1.9850824 -1.9849306 -1.9849306 -1.9825447 -1.9825447 -1.9797891 -1.9797891 -1.9791518 -1.9791518 -1.9787369 -1.9787369 -1.9769008 -1.9769008 -1.9755590 -1.9755590 -1.9745407 -1.9745407 -1.9729323 -1.9729323 -0.1643657 -0.1643657 -0.0065733 -0.0065733 0.2394579 0.2394579 0.2620977 0.2620977 0.4018863 0.4018863 0.4133847 0.4133847 0.4700244 0.4700244 0.5589663 0.5589663 0.5925341 0.5925341 0.6858535 0.6858535 0.7557324 0.7557324 0.9254969 0.9254969 0.9567085 0.9567085 1.1081539 1.1081539 1.2007322 1.2007322 1.2836826 1.2836826 1.4115515 1.4115515 1.4330324 1.4330324 1.4729832 1.4729832 1.6447284 1.6447284 1.7040539 1.7040539 1.9602453 1.9602453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09122 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850765 -1.9850765 -1.9849258 -1.9849258 -1.9825351 -1.9825351 -1.9797888 -1.9797888 -1.9791231 -1.9791231 -1.9787308 -1.9787308 -1.9768965 -1.9768965 -1.9755546 -1.9755546 -1.9745194 -1.9745194 -1.9729299 -1.9729299 -0.1643862 -0.1643862 -0.0065655 -0.0065655 0.2396321 0.2396321 0.2621563 0.2621563 0.4017031 0.4017031 0.4132935 0.4132935 0.4700267 0.4700267 0.5589264 0.5589264 0.5924905 0.5924905 0.6858697 0.6858697 0.7556938 0.7556938 0.9256118 0.9256118 0.9566972 0.9566972 1.1080900 1.1080900 1.2012024 1.2012024 1.2837507 1.2837507 1.4114133 1.4114133 1.4335050 1.4335050 1.4729426 1.4729426 1.6438983 1.6438983 1.7033766 1.7033766 1.9609844 1.9609844 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09009 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850762 -1.9850762 -1.9849263 -1.9849263 -1.9825351 -1.9825351 -1.9797887 -1.9797887 -1.9791233 -1.9791233 -1.9787307 -1.9787307 -1.9768965 -1.9768965 -1.9755549 -1.9755549 -1.9745196 -1.9745196 -1.9729297 -1.9729297 -0.1644065 -0.1644065 -0.0065579 -0.0065579 0.2398047 0.2398047 0.2622137 0.2622137 0.4015182 0.4015182 0.4132035 0.4132035 0.4700285 0.4700285 0.5588805 0.5588805 0.5924413 0.5924413 0.6858849 0.6858849 0.7556552 0.7556552 0.9257255 0.9257255 0.9566827 0.9566827 1.1080266 1.1080266 1.2016713 1.2016713 1.2838090 1.2838090 1.4112779 1.4112779 1.4339727 1.4339727 1.4729044 1.4729044 1.6430739 1.6430739 1.7026977 1.7026977 1.9617173 1.9617173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08896 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850758 -1.9850758 -1.9849267 -1.9849267 -1.9825350 -1.9825350 -1.9797886 -1.9797886 -1.9791235 -1.9791235 -1.9787307 -1.9787307 -1.9768964 -1.9768964 -1.9755551 -1.9755551 -1.9745198 -1.9745198 -1.9729296 -1.9729296 -0.1644267 -0.1644267 -0.0065504 -0.0065504 0.2399762 0.2399762 0.2622702 0.2622702 0.4013334 0.4013334 0.4131162 0.4131162 0.4700304 0.4700304 0.5588350 0.5588350 0.5923927 0.5923927 0.6859000 0.6859000 0.7556172 0.7556172 0.9258382 0.9258382 0.9566680 0.9566680 1.1079638 1.1079638 1.2021394 1.2021394 1.2838604 1.2838604 1.4111456 1.4111456 1.4344389 1.4344389 1.4728692 1.4728692 1.6422554 1.6422554 1.7020245 1.7020245 1.9624456 1.9624456 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08784 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850755 -1.9850755 -1.9849272 -1.9849272 -1.9825350 -1.9825350 -1.9797884 -1.9797884 -1.9791237 -1.9791237 -1.9787307 -1.9787307 -1.9768964 -1.9768964 -1.9755554 -1.9755554 -1.9745200 -1.9745200 -1.9729294 -1.9729294 -0.1644466 -0.1644466 -0.0065430 -0.0065430 0.2401465 0.2401465 0.2623258 0.2623258 0.4011487 0.4011487 0.4130314 0.4130314 0.4700323 0.4700323 0.5587899 0.5587899 0.5923447 0.5923447 0.6859148 0.6859148 0.7555797 0.7555797 0.9259498 0.9259498 0.9566530 0.9566530 1.1079017 1.1079017 1.2026065 1.2026065 1.2839050 1.2839050 1.4110165 1.4110165 1.4349033 1.4349033 1.4728369 1.4728369 1.6414428 1.6414428 1.7013573 1.7013573 1.9631692 1.9631692 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08671 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850752 -1.9850752 -1.9849276 -1.9849276 -1.9825350 -1.9825350 -1.9797883 -1.9797883 -1.9791239 -1.9791239 -1.9787307 -1.9787307 -1.9768963 -1.9768963 -1.9755556 -1.9755556 -1.9745202 -1.9745202 -1.9729293 -1.9729293 -0.1644663 -0.1644663 -0.0065358 -0.0065358 0.2403156 0.2403156 0.2623805 0.2623805 0.4009642 0.4009642 0.4129492 0.4129492 0.4700342 0.4700342 0.5587452 0.5587452 0.5922974 0.5922974 0.6859295 0.6859295 0.7555428 0.7555428 0.9260603 0.9260603 0.9566377 0.9566377 1.1078403 1.1078403 1.2030726 1.2030726 1.2839429 1.2839429 1.4108908 1.4108908 1.4353657 1.4353657 1.4728075 1.4728075 1.6406363 1.6406363 1.7006960 1.7006960 1.9638879 1.9638879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08559 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850749 -1.9850749 -1.9849281 -1.9849281 -1.9825350 -1.9825350 -1.9797882 -1.9797882 -1.9791241 -1.9791241 -1.9787306 -1.9787306 -1.9768963 -1.9768963 -1.9755559 -1.9755559 -1.9745204 -1.9745204 -1.9729291 -1.9729291 -0.1644857 -0.1644857 -0.0065286 -0.0065286 0.2404834 0.2404834 0.2624342 0.2624342 0.4007800 0.4007800 0.4128693 0.4128693 0.4700360 0.4700360 0.5587008 0.5587008 0.5922507 0.5922507 0.6859439 0.6859439 0.7555065 0.7555065 0.9261697 0.9261697 0.9566221 0.9566221 1.1077796 1.1077796 1.2035377 1.2035377 1.2839740 1.2839740 1.4107686 1.4107686 1.4358258 1.4358258 1.4727810 1.4727810 1.6398360 1.6398360 1.7000408 1.7000408 1.9646017 1.9646017 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08446 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850746 -1.9850746 -1.9849285 -1.9849285 -1.9825350 -1.9825350 -1.9797881 -1.9797881 -1.9791243 -1.9791243 -1.9787306 -1.9787306 -1.9768962 -1.9768962 -1.9755562 -1.9755562 -1.9745206 -1.9745206 -1.9729290 -1.9729290 -0.1645049 -0.1645049 -0.0065215 -0.0065215 0.2406499 0.2406499 0.2624870 0.2624870 0.4005963 0.4005963 0.4127918 0.4127918 0.4700379 0.4700379 0.5586569 0.5586569 0.5922046 0.5922046 0.6859582 0.6859582 0.7554707 0.7554707 0.9262780 0.9262780 0.9566064 0.9566064 1.1077197 1.1077197 1.2040016 1.2040016 1.2839986 1.2839986 1.4106500 1.4106500 1.4362833 1.4362833 1.4727574 1.4727574 1.6390420 1.6390420 1.6993917 1.6993917 1.9653105 1.9653105 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08333 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850743 -1.9850743 -1.9849290 -1.9849290 -1.9825350 -1.9825350 -1.9797879 -1.9797879 -1.9791245 -1.9791245 -1.9787306 -1.9787306 -1.9768962 -1.9768962 -1.9755564 -1.9755564 -1.9745208 -1.9745208 -1.9729288 -1.9729288 -0.1645239 -0.1645239 -0.0065145 -0.0065145 0.2408152 0.2408152 0.2625389 0.2625389 0.4004131 0.4004131 0.4127166 0.4127166 0.4700397 0.4700397 0.5586135 0.5586135 0.5921591 0.5921591 0.6859722 0.6859722 0.7554355 0.7554355 0.9263853 0.9263853 0.9565904 0.9565904 1.1076604 1.1076604 1.2044642 1.2044642 1.2840165 1.2840165 1.4105350 1.4105350 1.4367382 1.4367382 1.4727367 1.4727367 1.6382543 1.6382543 1.6987487 1.6987487 1.9660141 1.9660141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08221 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850740 -1.9850740 -1.9849294 -1.9849294 -1.9825350 -1.9825350 -1.9797878 -1.9797878 -1.9791247 -1.9791247 -1.9787306 -1.9787306 -1.9768961 -1.9768961 -1.9755567 -1.9755567 -1.9745210 -1.9745210 -1.9729287 -1.9729287 -0.1645426 -0.1645426 -0.0065076 -0.0065076 0.2409792 0.2409792 0.2625899 0.2625899 0.4002305 0.4002305 0.4126435 0.4126435 0.4700415 0.4700415 0.5585704 0.5585704 0.5921142 0.5921142 0.6859860 0.6859860 0.7554009 0.7554009 0.9264914 0.9264914 0.9565742 0.9565742 1.1076019 1.1076019 1.2049256 1.2049256 1.2840280 1.2840280 1.4104237 1.4104237 1.4371902 1.4371902 1.4727189 1.4727189 1.6374731 1.6374731 1.6981120 1.6981120 1.9667124 1.9667124 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08108 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850736 -1.9850736 -1.9849299 -1.9849299 -1.9825350 -1.9825350 -1.9797877 -1.9797877 -1.9791249 -1.9791249 -1.9787305 -1.9787305 -1.9768961 -1.9768961 -1.9755569 -1.9755569 -1.9745212 -1.9745212 -1.9729286 -1.9729286 -0.1645611 -0.1645611 -0.0065008 -0.0065008 0.2411418 0.2411418 0.2626399 0.2626399 0.4000487 0.4000487 0.4125725 0.4125725 0.4700433 0.4700433 0.5585278 0.5585278 0.5920700 0.5920700 0.6859997 0.6859997 0.7553668 0.7553668 0.9265964 0.9265964 0.9565578 0.9565578 1.1075441 1.1075441 1.2053856 1.2053856 1.2840330 1.2840330 1.4103161 1.4103161 1.4376390 1.4376390 1.4727038 1.4727038 1.6366984 1.6366984 1.6974816 1.6974816 1.9674055 1.9674055 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07995 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850733 -1.9850733 -1.9849303 -1.9849303 -1.9825350 -1.9825350 -1.9797876 -1.9797876 -1.9791250 -1.9791250 -1.9787305 -1.9787305 -1.9768960 -1.9768960 -1.9755572 -1.9755572 -1.9745214 -1.9745214 -1.9729284 -1.9729284 -0.1645794 -0.1645794 -0.0064941 -0.0064941 0.2413030 0.2413030 0.2626890 0.2626890 0.3998676 0.3998676 0.4125036 0.4125036 0.4700451 0.4700451 0.5584857 0.5584857 0.5920263 0.5920263 0.6860131 0.6860131 0.7553332 0.7553332 0.9267002 0.9267002 0.9565412 0.9565412 1.1074870 1.1074870 1.2058442 1.2058442 1.2840318 1.2840318 1.4102122 1.4102122 1.4380845 1.4380845 1.4726916 1.4726916 1.6359304 1.6359304 1.6968576 1.6968576 1.9680930 1.9680930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07883 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850730 -1.9850730 -1.9849307 -1.9849307 -1.9825350 -1.9825350 -1.9797874 -1.9797874 -1.9791252 -1.9791252 -1.9787305 -1.9787305 -1.9768960 -1.9768960 -1.9755574 -1.9755574 -1.9745216 -1.9745216 -1.9729283 -1.9729283 -0.1645974 -0.1645974 -0.0064875 -0.0064875 0.2414629 0.2414629 0.2627373 0.2627373 0.3996875 0.3996875 0.4124366 0.4124366 0.4700469 0.4700469 0.5584439 0.5584439 0.5919833 0.5919833 0.6860264 0.6860264 0.7553002 0.7553002 0.9268030 0.9268030 0.9565244 0.9565244 1.1074306 1.1074306 1.2063012 1.2063012 1.2840243 1.2840243 1.4101121 1.4101121 1.4385266 1.4385266 1.4726822 1.4726822 1.6351691 1.6351691 1.6962400 1.6962400 1.9687750 1.9687750 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07770 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850727 -1.9850727 -1.9849312 -1.9849312 -1.9825350 -1.9825350 -1.9797873 -1.9797873 -1.9791254 -1.9791254 -1.9787305 -1.9787305 -1.9768960 -1.9768960 -1.9755576 -1.9755576 -1.9745218 -1.9745218 -1.9729281 -1.9729281 -0.1646151 -0.1646151 -0.0064810 -0.0064810 0.2416213 0.2416213 0.2627846 0.2627846 0.3995084 0.3995084 0.4123716 0.4123716 0.4700487 0.4700487 0.5584027 0.5584027 0.5919410 0.5919410 0.6860394 0.6860394 0.7552677 0.7552677 0.9269045 0.9269045 0.9565075 0.9565075 1.1073750 1.1073750 1.2067566 1.2067566 1.2840107 1.2840107 1.4100157 1.4100157 1.4389651 1.4389651 1.4726756 1.4726756 1.6344147 1.6344147 1.6956290 1.6956290 1.9694514 1.9694514 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07658 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850724 -1.9850724 -1.9849316 -1.9849316 -1.9825350 -1.9825350 -1.9797872 -1.9797872 -1.9791256 -1.9791256 -1.9787305 -1.9787305 -1.9768959 -1.9768959 -1.9755579 -1.9755579 -1.9745220 -1.9745220 -1.9729280 -1.9729280 -0.1646327 -0.1646327 -0.0064746 -0.0064746 0.2417783 0.2417783 0.2628309 0.2628309 0.3993303 0.3993303 0.4123084 0.4123084 0.4700504 0.4700504 0.5583619 0.5583619 0.5918992 0.5918992 0.6860523 0.6860523 0.7552358 0.7552358 0.9270050 0.9270050 0.9564904 0.9564904 1.1073201 1.1073201 1.2072103 1.2072103 1.2839910 1.2839910 1.4099231 1.4099231 1.4393998 1.4393998 1.4726717 1.4726717 1.6336673 1.6336673 1.6950245 1.6950245 1.9701219 1.9701219 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07545 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850721 -1.9850721 -1.9849320 -1.9849320 -1.9825349 -1.9825349 -1.9797871 -1.9797871 -1.9791258 -1.9791258 -1.9787304 -1.9787304 -1.9768959 -1.9768959 -1.9755581 -1.9755581 -1.9745222 -1.9745222 -1.9729279 -1.9729279 -0.1646500 -0.1646500 -0.0064683 -0.0064683 0.2419338 0.2419338 0.2628764 0.2628764 0.3991534 0.3991534 0.4122470 0.4122470 0.4700521 0.4700521 0.5583215 0.5583215 0.5918581 0.5918581 0.6860649 0.6860649 0.7552044 0.7552044 0.9271042 0.9271042 0.9564732 0.9564732 1.1072660 1.1072660 1.2076622 1.2076622 1.2839655 1.2839655 1.4098341 1.4098341 1.4398307 1.4398307 1.4726705 1.4726705 1.6329269 1.6329269 1.6944267 1.6944267 1.9707866 1.9707866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07432 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850718 -1.9850718 -1.9849324 -1.9849324 -1.9825349 -1.9825349 -1.9797870 -1.9797870 -1.9791259 -1.9791259 -1.9787304 -1.9787304 -1.9768958 -1.9768958 -1.9755583 -1.9755583 -1.9745223 -1.9745223 -1.9729277 -1.9729277 -0.1646670 -0.1646670 -0.0064621 -0.0064621 0.2420879 0.2420879 0.2629210 0.2629210 0.3989777 0.3989777 0.4121874 0.4121874 0.4700538 0.4700538 0.5582816 0.5582816 0.5918175 0.5918175 0.6860774 0.6860774 0.7551736 0.7551736 0.9272023 0.9272023 0.9564559 0.9564559 1.1072126 1.1072126 1.2081122 1.2081122 1.2839341 1.2839341 1.4097489 1.4097489 1.4402574 1.4402574 1.4726720 1.4726720 1.6321938 1.6321938 1.6938357 1.6938357 1.9714453 1.9714453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07320 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850715 -1.9850715 -1.9849328 -1.9849328 -1.9825349 -1.9825349 -1.9797869 -1.9797869 -1.9791261 -1.9791261 -1.9787304 -1.9787304 -1.9768958 -1.9768958 -1.9755585 -1.9755585 -1.9745225 -1.9745225 -1.9729276 -1.9729276 -0.1646838 -0.1646838 -0.0064559 -0.0064559 0.2422404 0.2422404 0.2629647 0.2629647 0.3988033 0.3988033 0.4121294 0.4121294 0.4700555 0.4700555 0.5582422 0.5582422 0.5917776 0.5917776 0.6860896 0.6860896 0.7551432 0.7551432 0.9272992 0.9272992 0.9564385 0.9564385 1.1071599 1.1071599 1.2085603 1.2085603 1.2838970 1.2838970 1.4096673 1.4096673 1.4406800 1.4406800 1.4726761 1.4726761 1.6314679 1.6314679 1.6932514 1.6932514 1.9720978 1.9720978 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07207 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850713 -1.9850713 -1.9849332 -1.9849332 -1.9825349 -1.9825349 -1.9797868 -1.9797868 -1.9791263 -1.9791263 -1.9787304 -1.9787304 -1.9768957 -1.9768957 -1.9755588 -1.9755588 -1.9745227 -1.9745227 -1.9729275 -1.9729275 -0.1647004 -0.1647004 -0.0064499 -0.0064499 0.2423914 0.2423914 0.2630074 0.2630074 0.3986303 0.3986303 0.4120731 0.4120731 0.4700572 0.4700572 0.5582033 0.5582033 0.5917383 0.5917383 0.6861017 0.6861017 0.7551134 0.7551134 0.9273949 0.9273949 0.9564210 0.9564210 1.1071080 1.1071080 1.2090063 1.2090063 1.2838543 1.2838543 1.4095893 1.4095893 1.4410983 1.4410983 1.4726828 1.4726828 1.6307493 1.6307493 1.6926740 1.6926740 1.9727442 1.9727442 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07095 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850710 -1.9850710 -1.9849336 -1.9849336 -1.9825349 -1.9825349 -1.9797867 -1.9797867 -1.9791264 -1.9791264 -1.9787304 -1.9787304 -1.9768957 -1.9768957 -1.9755590 -1.9755590 -1.9745229 -1.9745229 -1.9729273 -1.9729273 -0.1647167 -0.1647167 -0.0064440 -0.0064440 0.2425408 0.2425408 0.2630493 0.2630493 0.3984588 0.3984588 0.4120183 0.4120183 0.4700588 0.4700588 0.5581649 0.5581649 0.5916997 0.5916997 0.6861136 0.6861136 0.7550842 0.7550842 0.9274894 0.9274894 0.9564034 0.9564034 1.1070568 1.1070568 1.2094502 1.2094502 1.2838061 1.2838061 1.4095149 1.4095149 1.4415121 1.4415121 1.4726921 1.4726921 1.6300383 1.6300383 1.6921035 1.6921035 1.9733841 1.9733841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06982 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392558 -3.2392558 -3.2138495 -3.2138495 -1.9850707 -1.9850707 -1.9849340 -1.9849340 -1.9825349 -1.9825349 -1.9797865 -1.9797865 -1.9791266 -1.9791266 -1.9787303 -1.9787303 -1.9768957 -1.9768957 -1.9755592 -1.9755592 -1.9745230 -1.9745230 -1.9729272 -1.9729272 -0.1647328 -0.1647328 -0.0064381 -0.0064381 0.2426886 0.2426886 0.2630903 0.2630903 0.3982888 0.3982888 0.4119651 0.4119651 0.4700604 0.4700604 0.5581269 0.5581269 0.5916616 0.5916616 0.6861252 0.6861252 0.7550554 0.7550554 0.9275827 0.9275827 0.9563857 0.9563857 1.1070064 1.1070064 1.2098918 1.2098918 1.2837527 1.2837527 1.4094439 1.4094439 1.4419214 1.4419214 1.4727039 1.4727039 1.6293349 1.6293349 1.6915401 1.6915401 1.9740177 1.9740177 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06869 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392559 -3.2392559 -3.2138495 -3.2138495 -1.9850704 -1.9850704 -1.9849344 -1.9849344 -1.9825349 -1.9825349 -1.9797864 -1.9797864 -1.9791268 -1.9791268 -1.9787303 -1.9787303 -1.9768956 -1.9768956 -1.9755594 -1.9755594 -1.9745232 -1.9745232 -1.9729271 -1.9729271 -0.1647486 -0.1647486 -0.0064324 -0.0064324 0.2428348 0.2428348 0.2631303 0.2631303 0.3981203 0.3981203 0.4119134 0.4119134 0.4700620 0.4700620 0.5580895 0.5580895 0.5916242 0.5916242 0.6861367 0.6861367 0.7550272 0.7550272 0.9276747 0.9276747 0.9563680 0.9563680 1.1069568 1.1069568 1.2103310 1.2103310 1.2836940 1.2836940 1.4093764 1.4093764 1.4423260 1.4423260 1.4727182 1.4727182 1.6286393 1.6286393 1.6909838 1.6909838 1.9746446 1.9746446 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06757 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488888 -3.2488888 -3.2392559 -3.2392559 -3.2138495 -3.2138495 -1.9850701 -1.9850701 -1.9849348 -1.9849348 -1.9825349 -1.9825349 -1.9797863 -1.9797863 -1.9791269 -1.9791269 -1.9787303 -1.9787303 -1.9768956 -1.9768956 -1.9755596 -1.9755596 -1.9745234 -1.9745234 -1.9729270 -1.9729270 -0.1647642 -0.1647642 -0.0064268 -0.0064268 0.2429794 0.2429794 0.2631695 0.2631695 0.3979536 0.3979536 0.4118631 0.4118631 0.4700636 0.4700636 0.5580525 0.5580525 0.5915874 0.5915874 0.6861480 0.6861480 0.7549994 0.7549994 0.9277655 0.9277655 0.9563502 0.9563502 1.1069079 1.1069079 1.2107677 1.2107677 1.2836303 1.2836303 1.4093123 1.4093123 1.4427258 1.4427258 1.4727349 1.4727349 1.6279514 1.6279514 1.6904346 1.6904346 1.9752649 1.9752649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06644 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850698 -1.9850698 -1.9849352 -1.9849352 -1.9825349 -1.9825349 -1.9797862 -1.9797862 -1.9791271 -1.9791271 -1.9787303 -1.9787303 -1.9768955 -1.9768955 -1.9755598 -1.9755598 -1.9745235 -1.9745235 -1.9729269 -1.9729269 -0.1647796 -0.1647796 -0.0064212 -0.0064212 0.2431223 0.2431223 0.2632079 0.2632079 0.3977885 0.3977885 0.4118142 0.4118142 0.4700651 0.4700651 0.5580161 0.5580161 0.5915512 0.5915512 0.6861591 0.6861591 0.7549722 0.7549722 0.9278551 0.9278551 0.9563324 0.9563324 1.1068597 1.1068597 1.2112019 1.2112019 1.2835616 1.2835616 1.4092515 1.4092515 1.4431208 1.4431208 1.4727540 1.4727540 1.6272716 1.6272716 1.6898926 1.6898926 1.9758783 1.9758783 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06532 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850696 -1.9850696 -1.9849356 -1.9849356 -1.9825349 -1.9825349 -1.9797861 -1.9797861 -1.9791272 -1.9791272 -1.9787303 -1.9787303 -1.9768955 -1.9768955 -1.9755600 -1.9755600 -1.9745237 -1.9745237 -1.9729267 -1.9729267 -0.1647947 -0.1647947 -0.0064158 -0.0064158 0.2432634 0.2432634 0.2632453 0.2632453 0.3976253 0.3976253 0.4117667 0.4117667 0.4700667 0.4700667 0.5579801 0.5579801 0.5915156 0.5915156 0.6861700 0.6861700 0.7549455 0.7549455 0.9279434 0.9279434 0.9563146 0.9563146 1.1068124 1.1068124 1.2116334 1.2116334 1.2834882 1.2834882 1.4091939 1.4091939 1.4435107 1.4435107 1.4727755 1.4727755 1.6265998 1.6265998 1.6893580 1.6893580 1.9764848 1.9764848 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06419 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850693 -1.9850693 -1.9849359 -1.9849359 -1.9825349 -1.9825349 -1.9797860 -1.9797860 -1.9791274 -1.9791274 -1.9787303 -1.9787303 -1.9768955 -1.9768955 -1.9755602 -1.9755602 -1.9745239 -1.9745239 -1.9729266 -1.9729266 -0.1648095 -0.1648095 -0.0064104 -0.0064104 0.2434029 0.2434029 0.2632819 0.2632819 0.3974638 0.3974638 0.4117205 0.4117205 0.4700682 0.4700682 0.5579447 0.5579447 0.5914807 0.5914807 0.6861807 0.6861807 0.7549194 0.7549194 0.9280305 0.9280305 0.9562968 0.9562968 1.1067658 1.1067658 1.2120622 1.2120622 1.2834102 1.2834102 1.4091395 1.4091395 1.4438955 1.4438955 1.4727992 1.4727992 1.6259361 1.6259361 1.6888307 1.6888307 1.9770842 1.9770842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06306 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850690 -1.9850690 -1.9849363 -1.9849363 -1.9825349 -1.9825349 -1.9797859 -1.9797859 -1.9791275 -1.9791275 -1.9787302 -1.9787302 -1.9768954 -1.9768954 -1.9755604 -1.9755604 -1.9745240 -1.9745240 -1.9729265 -1.9729265 -0.1648241 -0.1648241 -0.0064052 -0.0064052 0.2435406 0.2435406 0.2633176 0.2633176 0.3973043 0.3973043 0.4116756 0.4116756 0.4700696 0.4700696 0.5579098 0.5579098 0.5914464 0.5914464 0.6861912 0.6861912 0.7548937 0.7548937 0.9281162 0.9281162 0.9562790 0.9562790 1.1067199 1.1067199 1.2124880 1.2124880 1.2833277 1.2833277 1.4090881 1.4090881 1.4442751 1.4442751 1.4728252 1.4728252 1.6252808 1.6252808 1.6883109 1.6883109 1.9776765 1.9776765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06194 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850688 -1.9850688 -1.9849367 -1.9849367 -1.9825349 -1.9825349 -1.9797858 -1.9797858 -1.9791277 -1.9791277 -1.9787302 -1.9787302 -1.9768954 -1.9768954 -1.9755606 -1.9755606 -1.9745242 -1.9745242 -1.9729264 -1.9729264 -0.1648385 -0.1648385 -0.0064000 -0.0064000 0.2436765 0.2436765 0.2633524 0.2633524 0.3971467 0.3971467 0.4116320 0.4116320 0.4700711 0.4700711 0.5578755 0.5578755 0.5914126 0.5914126 0.6862015 0.6862015 0.7548685 0.7548685 0.9282007 0.9282007 0.9562612 0.9562612 1.1066749 1.1066749 1.2129108 1.2129108 1.2832409 1.2832409 1.4090398 1.4090398 1.4446494 1.4446494 1.4728533 1.4728533 1.6246340 1.6246340 1.6877986 1.6877986 1.9782615 1.9782615 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06081 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850685 -1.9850685 -1.9849370 -1.9849370 -1.9825348 -1.9825348 -1.9797857 -1.9797857 -1.9791278 -1.9791278 -1.9787302 -1.9787302 -1.9768954 -1.9768954 -1.9755608 -1.9755608 -1.9745243 -1.9745243 -1.9729263 -1.9729263 -0.1648526 -0.1648526 -0.0063949 -0.0063949 0.2438106 0.2438106 0.2633864 0.2633864 0.3969912 0.3969912 0.4115895 0.4115895 0.4700725 0.4700725 0.5578416 0.5578416 0.5913795 0.5913795 0.6862117 0.6862117 0.7548438 0.7548438 0.9282839 0.9282839 0.9562435 0.9562435 1.1066306 1.1066306 1.2133304 1.2133304 1.2831500 1.2831500 1.4089944 1.4089944 1.4450182 1.4450182 1.4728836 1.4728836 1.6239956 1.6239956 1.6872939 1.6872939 1.9788390 1.9788390 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05968 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850682 -1.9850682 -1.9849374 -1.9849374 -1.9825348 -1.9825348 -1.9797857 -1.9797857 -1.9791280 -1.9791280 -1.9787302 -1.9787302 -1.9768953 -1.9768953 -1.9755610 -1.9755610 -1.9745245 -1.9745245 -1.9729262 -1.9729262 -0.1648664 -0.1648664 -0.0063899 -0.0063899 0.2439429 0.2439429 0.2634196 0.2634196 0.3968376 0.3968376 0.4115483 0.4115483 0.4700739 0.4700739 0.5578083 0.5578083 0.5913471 0.5913471 0.6862216 0.6862216 0.7548196 0.7548196 0.9283658 0.9283658 0.9562258 0.9562258 1.1065871 1.1065871 1.2137468 1.2137468 1.2830551 1.2830551 1.4089519 1.4089519 1.4453816 1.4453816 1.4729159 1.4729159 1.6233660 1.6233660 1.6867969 1.6867969 1.9794089 1.9794089 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05856 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850680 -1.9850680 -1.9849378 -1.9849378 -1.9825348 -1.9825348 -1.9797856 -1.9797856 -1.9791281 -1.9791281 -1.9787302 -1.9787302 -1.9768953 -1.9768953 -1.9755612 -1.9755612 -1.9745246 -1.9745246 -1.9729261 -1.9729261 -0.1648800 -0.1648800 -0.0063851 -0.0063851 0.2440733 0.2440733 0.2634519 0.2634519 0.3966862 0.3966862 0.4115082 0.4115082 0.4700752 0.4700752 0.5577755 0.5577755 0.5913152 0.5913152 0.6862313 0.6862313 0.7547959 0.7547959 0.9284464 0.9284464 0.9562081 0.9562081 1.1065443 1.1065443 1.2141598 1.2141598 1.2829564 1.2829564 1.4089121 1.4089121 1.4457394 1.4457394 1.4729502 1.4729502 1.6227451 1.6227451 1.6863076 1.6863076 1.9799712 1.9799712 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05743 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850677 -1.9850677 -1.9849381 -1.9849381 -1.9825348 -1.9825348 -1.9797855 -1.9797855 -1.9791282 -1.9791282 -1.9787302 -1.9787302 -1.9768953 -1.9768953 -1.9755614 -1.9755614 -1.9745247 -1.9745247 -1.9729260 -1.9729260 -0.1648934 -0.1648934 -0.0063803 -0.0063803 0.2442018 0.2442018 0.2634834 0.2634834 0.3965370 0.3965370 0.4114693 0.4114693 0.4700766 0.4700766 0.5577433 0.5577433 0.5912839 0.5912839 0.6862409 0.6862409 0.7547728 0.7547728 0.9285257 0.9285257 0.9561906 0.9561906 1.1065024 1.1065024 1.2145693 1.2145693 1.2828541 1.2828541 1.4088750 1.4088750 1.4460914 1.4460914 1.4729864 1.4729864 1.6221332 1.6221332 1.6858261 1.6858261 1.9805257 1.9805257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05631 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850675 -1.9850675 -1.9849384 -1.9849384 -1.9825348 -1.9825348 -1.9797854 -1.9797854 -1.9791284 -1.9791284 -1.9787301 -1.9787301 -1.9768952 -1.9768952 -1.9755615 -1.9755615 -1.9745249 -1.9745249 -1.9729259 -1.9729259 -0.1649065 -0.1649065 -0.0063756 -0.0063756 0.2443284 0.2443284 0.2635140 0.2635140 0.3963899 0.3963899 0.4114314 0.4114314 0.4700779 0.4700779 0.5577117 0.5577117 0.5912533 0.5912533 0.6862503 0.6862503 0.7547500 0.7547500 0.9286036 0.9286036 0.9561731 0.9561731 1.1064612 1.1064612 1.2149751 1.2149751 1.2827484 1.2827484 1.4088405 1.4088405 1.4464378 1.4464378 1.4730244 1.4730244 1.6215302 1.6215302 1.6853525 1.6853525 1.9810722 1.9810722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05518 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850672 -1.9850672 -1.9849388 -1.9849388 -1.9825348 -1.9825348 -1.9797853 -1.9797853 -1.9791285 -1.9791285 -1.9787301 -1.9787301 -1.9768952 -1.9768952 -1.9755617 -1.9755617 -1.9745250 -1.9745250 -1.9729258 -1.9729258 -0.1649193 -0.1649193 -0.0063710 -0.0063710 0.2444531 0.2444531 0.2635438 0.2635438 0.3962452 0.3962452 0.4113947 0.4113947 0.4700791 0.4700791 0.5576805 0.5576805 0.5912233 0.5912233 0.6862594 0.6862594 0.7547278 0.7547278 0.9286802 0.9286802 0.9561557 0.9561557 1.1064208 1.1064208 1.2153771 1.2153771 1.2826394 1.2826394 1.4088085 1.4088085 1.4467782 1.4467782 1.4730642 1.4730642 1.6209365 1.6209365 1.6848869 1.6848869 1.9816107 1.9816107 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05405 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850670 -1.9850670 -1.9849391 -1.9849391 -1.9825348 -1.9825348 -1.9797852 -1.9797852 -1.9791286 -1.9791286 -1.9787301 -1.9787301 -1.9768952 -1.9768952 -1.9755619 -1.9755619 -1.9745252 -1.9745252 -1.9729257 -1.9729257 -0.1649319 -0.1649319 -0.0063665 -0.0063665 0.2445758 0.2445758 0.2635729 0.2635729 0.3961026 0.3961026 0.4113590 0.4113590 0.4700804 0.4700804 0.5576500 0.5576500 0.5911939 0.5911939 0.6862684 0.6862684 0.7547061 0.7547061 0.9287554 0.9287554 0.9561385 0.9561385 1.1063812 1.1063812 1.2157751 1.2157751 1.2825274 1.2825274 1.4087788 1.4087788 1.4471128 1.4471128 1.4731056 1.4731056 1.6203520 1.6203520 1.6844293 1.6844293 1.9821410 1.9821410 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05293 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850667 -1.9850667 -1.9849394 -1.9849394 -1.9825348 -1.9825348 -1.9797851 -1.9797851 -1.9791287 -1.9791287 -1.9787301 -1.9787301 -1.9768951 -1.9768951 -1.9755620 -1.9755620 -1.9745253 -1.9745253 -1.9729256 -1.9729256 -0.1649443 -0.1649443 -0.0063621 -0.0063621 0.2446965 0.2446965 0.2636011 0.2636011 0.3959625 0.3959625 0.4113243 0.4113243 0.4700816 0.4700816 0.5576200 0.5576200 0.5911651 0.5911651 0.6862772 0.6862772 0.7546849 0.7546849 0.9288293 0.9288293 0.9561213 0.9561213 1.1063424 1.1063424 1.2161691 1.2161691 1.2824125 1.2824125 1.4087515 1.4087515 1.4474413 1.4474413 1.4731487 1.4731487 1.6197770 1.6197770 1.6839798 1.6839798 1.9826629 1.9826629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05180 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850665 -1.9850665 -1.9849398 -1.9849398 -1.9825348 -1.9825348 -1.9797850 -1.9797850 -1.9791289 -1.9791289 -1.9787301 -1.9787301 -1.9768951 -1.9768951 -1.9755622 -1.9755622 -1.9745254 -1.9745254 -1.9729255 -1.9729255 -0.1649564 -0.1649564 -0.0063578 -0.0063578 0.2448152 0.2448152 0.2636285 0.2636285 0.3958247 0.3958247 0.4112906 0.4112906 0.4700828 0.4700828 0.5575905 0.5575905 0.5911369 0.5911369 0.6862858 0.6862858 0.7546641 0.7546641 0.9289018 0.9289018 0.9561043 0.9561043 1.1063044 1.1063044 1.2165589 1.2165589 1.2822950 1.2822950 1.4087265 1.4087265 1.4477637 1.4477637 1.4731933 1.4731933 1.6192115 1.6192115 1.6835385 1.6835385 1.9831764 1.9831764 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05068 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850663 -1.9850663 -1.9849401 -1.9849401 -1.9825348 -1.9825348 -1.9797850 -1.9797850 -1.9791290 -1.9791290 -1.9787301 -1.9787301 -1.9768951 -1.9768951 -1.9755624 -1.9755624 -1.9745255 -1.9745255 -1.9729254 -1.9729254 -0.1649682 -0.1649682 -0.0063535 -0.0063535 0.2449318 0.2449318 0.2636551 0.2636551 0.3956893 0.3956893 0.4112579 0.4112579 0.4700840 0.4700840 0.5575617 0.5575617 0.5911093 0.5911093 0.6862942 0.6862942 0.7546438 0.7546438 0.9289729 0.9289729 0.9560875 0.9560875 1.1062671 1.1062671 1.2169443 1.2169443 1.2821750 1.2821750 1.4087035 1.4087035 1.4480800 1.4480800 1.4732393 1.4732393 1.6186557 1.6186557 1.6831054 1.6831054 1.9836814 1.9836814 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04955 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850660 -1.9850660 -1.9849404 -1.9849404 -1.9825348 -1.9825348 -1.9797849 -1.9797849 -1.9791291 -1.9791291 -1.9787301 -1.9787301 -1.9768950 -1.9768950 -1.9755625 -1.9755625 -1.9745257 -1.9745257 -1.9729253 -1.9729253 -0.1649798 -0.1649798 -0.0063494 -0.0063494 0.2450464 0.2450464 0.2636809 0.2636809 0.3955564 0.3955564 0.4112262 0.4112262 0.4700851 0.4700851 0.5575334 0.5575334 0.5910823 0.5910823 0.6863024 0.6863024 0.7546240 0.7546240 0.9290426 0.9290426 0.9560708 0.9560708 1.1062307 1.1062307 1.2173251 1.2173251 1.2820527 1.2820527 1.4086826 1.4086826 1.4483900 1.4483900 1.4732866 1.4732866 1.6181096 1.6181096 1.6826806 1.6826806 1.9841776 1.9841776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04842 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850658 -1.9850658 -1.9849407 -1.9849407 -1.9825348 -1.9825348 -1.9797848 -1.9797848 -1.9791292 -1.9791292 -1.9787300 -1.9787300 -1.9768950 -1.9768950 -1.9755627 -1.9755627 -1.9745258 -1.9745258 -1.9729252 -1.9729252 -0.1649911 -0.1649911 -0.0063454 -0.0063454 0.2451588 0.2451588 0.2637060 0.2637060 0.3954260 0.3954260 0.4111954 0.4111954 0.4700862 0.4700862 0.5575057 0.5575057 0.5910560 0.5910560 0.6863105 0.6863105 0.7546047 0.7546047 0.9291110 0.9291110 0.9560543 0.9560543 1.1061951 1.1061951 1.2177013 1.2177013 1.2819284 1.2819284 1.4086637 1.4086637 1.4486938 1.4486938 1.4733352 1.4733352 1.6175735 1.6175735 1.6822642 1.6822642 1.9846650 1.9846650 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04730 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850656 -1.9850656 -1.9849410 -1.9849410 -1.9825348 -1.9825348 -1.9797847 -1.9797847 -1.9791293 -1.9791293 -1.9787300 -1.9787300 -1.9768950 -1.9768950 -1.9755628 -1.9755628 -1.9745259 -1.9745259 -1.9729251 -1.9729251 -0.1650022 -0.1650022 -0.0063414 -0.0063414 0.2452691 0.2452691 0.2637303 0.2637303 0.3952981 0.3952981 0.4111655 0.4111655 0.4700873 0.4700873 0.5574786 0.5574786 0.5910303 0.5910303 0.6863183 0.6863183 0.7545858 0.7545858 0.9291779 0.9291779 0.9560380 0.9560380 1.1061602 1.1061602 1.2180726 1.2180726 1.2818022 1.2818022 1.4086466 1.4086466 1.4489912 1.4489912 1.4733849 1.4733849 1.6170474 1.6170474 1.6818563 1.6818563 1.9851434 1.9851434 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04617 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850654 -1.9850654 -1.9849413 -1.9849413 -1.9825348 -1.9825348 -1.9797847 -1.9797847 -1.9791294 -1.9791294 -1.9787300 -1.9787300 -1.9768949 -1.9768949 -1.9755630 -1.9755630 -1.9745260 -1.9745260 -1.9729250 -1.9729250 -0.1650130 -0.1650130 -0.0063376 -0.0063376 0.2453773 0.2453773 0.2637539 0.2637539 0.3951727 0.3951727 0.4111365 0.4111365 0.4700884 0.4700884 0.5574520 0.5574520 0.5910051 0.5910051 0.6863260 0.6863260 0.7545674 0.7545674 0.9292433 0.9292433 0.9560218 0.9560218 1.1061262 1.1061262 1.2184389 1.2184389 1.2816745 1.2816745 1.4086313 1.4086313 1.4492821 1.4492821 1.4734357 1.4734357 1.6165316 1.6165316 1.6814569 1.6814569 1.9856127 1.9856127 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04505 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850652 -1.9850652 -1.9849416 -1.9849416 -1.9825348 -1.9825348 -1.9797846 -1.9797846 -1.9791295 -1.9791295 -1.9787300 -1.9787300 -1.9768949 -1.9768949 -1.9755631 -1.9755631 -1.9745261 -1.9745261 -1.9729250 -1.9729250 -0.1650236 -0.1650236 -0.0063338 -0.0063338 0.2454833 0.2454833 0.2637767 0.2637767 0.3950500 0.3950500 0.4111084 0.4111084 0.4700894 0.4700894 0.5574261 0.5574261 0.5909806 0.5909806 0.6863335 0.6863335 0.7545495 0.7545495 0.9293074 0.9293074 0.9560059 0.9560059 1.1060929 1.1060929 1.2188000 1.2188000 1.2815453 1.2815453 1.4086177 1.4086177 1.4495666 1.4495666 1.4734874 1.4734874 1.6160260 1.6160260 1.6810660 1.6810660 1.9860728 1.9860728 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04392 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850649 -1.9850649 -1.9849418 -1.9849418 -1.9825348 -1.9825348 -1.9797845 -1.9797845 -1.9791297 -1.9791297 -1.9787300 -1.9787300 -1.9768949 -1.9768949 -1.9755633 -1.9755633 -1.9745262 -1.9745262 -1.9729249 -1.9729249 -0.1650339 -0.1650339 -0.0063302 -0.0063302 0.2455870 0.2455870 0.2637988 0.2637988 0.3949299 0.3949299 0.4110812 0.4110812 0.4700904 0.4700904 0.5574007 0.5574007 0.5909567 0.5909567 0.6863407 0.6863407 0.7545321 0.7545321 0.9293700 0.9293700 0.9559902 0.9559902 1.1060605 1.1060605 1.2191558 1.2191558 1.2814150 1.2814150 1.4086057 1.4086057 1.4498445 1.4498445 1.4735399 1.4735399 1.6155308 1.6155308 1.6806839 1.6806839 1.9865236 1.9865236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04279 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850647 -1.9850647 -1.9849421 -1.9849421 -1.9825347 -1.9825347 -1.9797844 -1.9797844 -1.9791298 -1.9791298 -1.9787300 -1.9787300 -1.9768949 -1.9768949 -1.9755634 -1.9755634 -1.9745263 -1.9745263 -1.9729248 -1.9729248 -0.1650440 -0.1650440 -0.0063266 -0.0063266 0.2456886 0.2456886 0.2638201 0.2638201 0.3948124 0.3948124 0.4110549 0.4110549 0.4700914 0.4700914 0.5573760 0.5573760 0.5909335 0.5909335 0.6863478 0.6863478 0.7545151 0.7545151 0.9294312 0.9294312 0.9559748 0.9559748 1.1060288 1.1060288 1.2195060 1.2195060 1.2812837 1.2812837 1.4085952 1.4085952 1.4501159 1.4501159 1.4735932 1.4735932 1.6150463 1.6150463 1.6803104 1.6803104 1.9869649 1.9869649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04167 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850645 -1.9850645 -1.9849424 -1.9849424 -1.9825347 -1.9825347 -1.9797844 -1.9797844 -1.9791299 -1.9791299 -1.9787300 -1.9787300 -1.9768948 -1.9768948 -1.9755635 -1.9755635 -1.9745264 -1.9745264 -1.9729247 -1.9729247 -0.1650538 -0.1650538 -0.0063231 -0.0063231 0.2457878 0.2457878 0.2638407 0.2638407 0.3946977 0.3946977 0.4110293 0.4110293 0.4700923 0.4700923 0.5573518 0.5573518 0.5909108 0.5909108 0.6863548 0.6863548 0.7544985 0.7544985 0.9294909 0.9294909 0.9559596 0.9559596 1.1059980 1.1059980 1.2198505 1.2198505 1.2811517 1.2811517 1.4085862 1.4085862 1.4503806 1.4503806 1.4736471 1.4736471 1.6145724 1.6145724 1.6799458 1.6799458 1.9873966 1.9873966 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04054 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850643 -1.9850643 -1.9849426 -1.9849426 -1.9825347 -1.9825347 -1.9797843 -1.9797843 -1.9791300 -1.9791300 -1.9787300 -1.9787300 -1.9768948 -1.9768948 -1.9755636 -1.9755636 -1.9745265 -1.9745265 -1.9729247 -1.9729247 -0.1650633 -0.1650633 -0.0063198 -0.0063198 0.2458848 0.2458848 0.2638607 0.2638607 0.3945856 0.3945856 0.4110047 0.4110047 0.4700933 0.4700933 0.5573282 0.5573282 0.5908887 0.5908887 0.6863615 0.6863615 0.7544825 0.7544825 0.9295491 0.9295491 0.9559446 0.9559446 1.1059680 1.1059680 1.2201892 1.2201892 1.2810193 1.2810193 1.4085784 1.4085784 1.4506386 1.4506386 1.4737015 1.4737015 1.6141093 1.6141093 1.6795899 1.6795899 1.9878185 1.9878185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03941 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850641 -1.9850641 -1.9849429 -1.9849429 -1.9825347 -1.9825347 -1.9797843 -1.9797843 -1.9791300 -1.9791300 -1.9787300 -1.9787300 -1.9768948 -1.9768948 -1.9755638 -1.9755638 -1.9745266 -1.9745266 -1.9729246 -1.9729246 -0.1650726 -0.1650726 -0.0063165 -0.0063165 0.2459795 0.2459795 0.2638799 0.2638799 0.3944764 0.3944764 0.4109808 0.4109808 0.4700941 0.4700941 0.5573053 0.5573053 0.5908673 0.5908673 0.6863680 0.6863680 0.7544669 0.7544669 0.9296059 0.9296059 0.9559299 0.9559299 1.1059387 1.1059387 1.2205218 1.2205218 1.2808866 1.2808866 1.4085720 1.4085720 1.4508898 1.4508898 1.4737563 1.4737563 1.6136571 1.6136571 1.6792431 1.6792431 1.9882306 1.9882306 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03829 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850640 -1.9850640 -1.9849432 -1.9849432 -1.9825347 -1.9825347 -1.9797842 -1.9797842 -1.9791301 -1.9791301 -1.9787299 -1.9787299 -1.9768948 -1.9768948 -1.9755639 -1.9755639 -1.9745267 -1.9745267 -1.9729245 -1.9729245 -0.1650816 -0.1650816 -0.0063133 -0.0063133 0.2460718 0.2460718 0.2638984 0.2638984 0.3943699 0.3943699 0.4109577 0.4109577 0.4700950 0.4700950 0.5572829 0.5572829 0.5908464 0.5908464 0.6863744 0.6863744 0.7544517 0.7544517 0.9296612 0.9296612 0.9559155 0.9559155 1.1059103 1.1059103 1.2208481 1.2208481 1.2807538 1.2807538 1.4085667 1.4085667 1.4511343 1.4511343 1.4738114 1.4738114 1.6132161 1.6132161 1.6789051 1.6789051 1.9886327 1.9886327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03716 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850638 -1.9850638 -1.9849434 -1.9849434 -1.9825347 -1.9825347 -1.9797841 -1.9797841 -1.9791302 -1.9791302 -1.9787299 -1.9787299 -1.9768947 -1.9768947 -1.9755640 -1.9755640 -1.9745268 -1.9745268 -1.9729244 -1.9729244 -0.1650904 -0.1650904 -0.0063102 -0.0063102 0.2461618 0.2461618 0.2639163 0.2639163 0.3942662 0.3942662 0.4109354 0.4109354 0.4700958 0.4700958 0.5572612 0.5572612 0.5908262 0.5908262 0.6863805 0.6863805 0.7544371 0.7544371 0.9297149 0.9297149 0.9559014 0.9559014 1.1058827 1.1058827 1.2211680 1.2211680 1.2806213 1.2806213 1.4085625 1.4085625 1.4513720 1.4513720 1.4738666 1.4738666 1.6127862 1.6127862 1.6785763 1.6785763 1.9890247 1.9890247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03604 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850636 -1.9850636 -1.9849436 -1.9849436 -1.9825347 -1.9825347 -1.9797841 -1.9797841 -1.9791303 -1.9791303 -1.9787299 -1.9787299 -1.9768947 -1.9768947 -1.9755641 -1.9755641 -1.9745269 -1.9745269 -1.9729244 -1.9729244 -0.1650989 -0.1650989 -0.0063072 -0.0063072 0.2462493 0.2462493 0.2639335 0.2639335 0.3941653 0.3941653 0.4109139 0.4109139 0.4700967 0.4700967 0.5572401 0.5572401 0.5908065 0.5908065 0.6863865 0.6863865 0.7544228 0.7544228 0.9297672 0.9297672 0.9558875 0.9558875 1.1058559 1.1058559 1.2214812 1.2214812 1.2804893 1.2804893 1.4085593 1.4085593 1.4516028 1.4516028 1.4739219 1.4739219 1.6123676 1.6123676 1.6782565 1.6782565 1.9894065 1.9894065 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03491 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850634 -1.9850634 -1.9849439 -1.9849439 -1.9825347 -1.9825347 -1.9797840 -1.9797840 -1.9791304 -1.9791304 -1.9787299 -1.9787299 -1.9768947 -1.9768947 -1.9755642 -1.9755642 -1.9745270 -1.9745270 -1.9729243 -1.9729243 -0.1651071 -0.1651071 -0.0063043 -0.0063043 0.2463345 0.2463345 0.2639500 0.2639500 0.3940673 0.3940673 0.4108931 0.4108931 0.4700974 0.4700974 0.5572196 0.5572196 0.5907875 0.5907875 0.6863923 0.6863923 0.7544090 0.7544090 0.9298180 0.9298180 0.9558740 0.9558740 1.1058299 1.1058299 1.2217876 1.2217876 1.2803580 1.2803580 1.4085571 1.4085571 1.4518267 1.4518267 1.4739772 1.4739772 1.6119604 1.6119604 1.6779459 1.6779459 1.9897780 1.9897780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03378 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850633 -1.9850633 -1.9849441 -1.9849441 -1.9825347 -1.9825347 -1.9797840 -1.9797840 -1.9791305 -1.9791305 -1.9787299 -1.9787299 -1.9768947 -1.9768947 -1.9755643 -1.9755643 -1.9745271 -1.9745271 -1.9729242 -1.9729242 -0.1651151 -0.1651151 -0.0063015 -0.0063015 0.2464172 0.2464172 0.2639659 0.2639659 0.3939721 0.3939721 0.4108731 0.4108731 0.4700982 0.4700982 0.5571997 0.5571997 0.5907691 0.5907691 0.6863979 0.6863979 0.7543957 0.7543957 0.9298672 0.9298672 0.9558608 0.9558608 1.1058048 1.1058048 1.2220870 1.2220870 1.2802276 1.2802276 1.4085557 1.4085557 1.4520437 1.4520437 1.4740322 1.4740322 1.6115648 1.6115648 1.6776445 1.6776445 1.9901390 1.9901390 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4413.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03266 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850631 -1.9850631 -1.9849443 -1.9849443 -1.9825347 -1.9825347 -1.9797839 -1.9797839 -1.9791306 -1.9791306 -1.9787299 -1.9787299 -1.9768947 -1.9768947 -1.9755645 -1.9755645 -1.9745272 -1.9745272 -1.9729242 -1.9729242 -0.1651229 -0.1651229 -0.0062987 -0.0062987 0.2464975 0.2464975 0.2639812 0.2639812 0.3938799 0.3938799 0.4108539 0.4108539 0.4700989 0.4700989 0.5571805 0.5571805 0.5907513 0.5907513 0.6864033 0.6864033 0.7543828 0.7543828 0.9299149 0.9299149 0.9558480 0.9558480 1.1057804 1.1057804 1.2223792 1.2223792 1.2800985 1.2800985 1.4085552 1.4085552 1.4522538 1.4522538 1.4740869 1.4740869 1.6111809 1.6111809 1.6773524 1.6773524 1.9904894 1.9904894 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03153 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850629 -1.9850629 -1.9849445 -1.9849445 -1.9825347 -1.9825347 -1.9797839 -1.9797839 -1.9791306 -1.9791306 -1.9787299 -1.9787299 -1.9768946 -1.9768946 -1.9755646 -1.9755646 -1.9745272 -1.9745272 -1.9729241 -1.9729241 -0.1651303 -0.1651303 -0.0062961 -0.0062961 0.2465753 0.2465753 0.2639958 0.2639958 0.3937906 0.3937906 0.4108353 0.4108353 0.4700996 0.4700996 0.5571619 0.5571619 0.5907341 0.5907341 0.6864086 0.6864086 0.7543704 0.7543704 0.9299611 0.9299611 0.9558354 0.9558354 1.1057569 1.1057569 1.2226639 1.2226639 1.2799707 1.2799707 1.4085553 1.4085553 1.4524568 1.4524568 1.4741412 1.4741412 1.6108087 1.6108087 1.6770697 1.6770697 1.9908292 1.9908292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4413.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03041 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850628 -1.9850628 -1.9849447 -1.9849447 -1.9825347 -1.9825347 -1.9797838 -1.9797838 -1.9791307 -1.9791307 -1.9787299 -1.9787299 -1.9768946 -1.9768946 -1.9755647 -1.9755647 -1.9745273 -1.9745273 -1.9729241 -1.9729241 -0.1651375 -0.1651375 -0.0062936 -0.0062936 0.2466506 0.2466506 0.2640098 0.2640098 0.3937043 0.3937043 0.4108175 0.4108175 0.4701003 0.4701003 0.5571439 0.5571439 0.5907175 0.5907175 0.6864136 0.6864136 0.7543584 0.7543584 0.9300057 0.9300057 0.9558232 0.9558232 1.1057342 1.1057342 1.2229410 1.2229410 1.2798447 1.2798447 1.4085561 1.4085561 1.4526529 1.4526529 1.4741949 1.4741949 1.6104485 1.6104485 1.6767963 1.6767963 1.9911581 1.9911581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02928 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850626 -1.9850626 -1.9849449 -1.9849449 -1.9825347 -1.9825347 -1.9797838 -1.9797838 -1.9791308 -1.9791308 -1.9787299 -1.9787299 -1.9768946 -1.9768946 -1.9755647 -1.9755647 -1.9745274 -1.9745274 -1.9729240 -1.9729240 -0.1651445 -0.1651445 -0.0062911 -0.0062911 0.2467234 0.2467234 0.2640232 0.2640232 0.3936209 0.3936209 0.4108005 0.4108005 0.4701010 0.4701010 0.5571265 0.5571265 0.5907015 0.5907015 0.6864185 0.6864185 0.7543469 0.7543469 0.9300488 0.9300488 0.9558114 0.9558114 1.1057122 1.1057122 1.2232103 1.2232103 1.2797206 1.2797206 1.4085575 1.4085575 1.4528419 1.4528419 1.4742480 1.4742480 1.6101002 1.6101002 1.6765324 1.6765324 1.9914761 1.9914761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02815 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850625 -1.9850625 -1.9849451 -1.9849451 -1.9825347 -1.9825347 -1.9797837 -1.9797837 -1.9791308 -1.9791308 -1.9787299 -1.9787299 -1.9768946 -1.9768946 -1.9755648 -1.9755648 -1.9745275 -1.9745275 -1.9729240 -1.9729240 -0.1651512 -0.1651512 -0.0062888 -0.0062888 0.2467936 0.2467936 0.2640360 0.2640360 0.3935405 0.3935405 0.4107841 0.4107841 0.4701016 0.4701016 0.5571098 0.5571098 0.5906861 0.5906861 0.6864232 0.6864232 0.7543358 0.7543358 0.9300903 0.9300903 0.9558000 0.9558000 1.1056912 1.1056912 1.2234716 1.2234716 1.2795987 1.2795987 1.4085594 1.4085594 1.4530239 1.4530239 1.4743002 1.4743002 1.6097641 1.6097641 1.6762780 1.6762780 1.9917831 1.9917831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02703 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850623 -1.9850623 -1.9849453 -1.9849453 -1.9825347 -1.9825347 -1.9797837 -1.9797837 -1.9791309 -1.9791309 -1.9787299 -1.9787299 -1.9768946 -1.9768946 -1.9755649 -1.9755649 -1.9745275 -1.9745275 -1.9729239 -1.9729239 -0.1651576 -0.1651576 -0.0062865 -0.0062865 0.2468612 0.2468612 0.2640482 0.2640482 0.3934631 0.3934631 0.4107684 0.4107684 0.4701022 0.4701022 0.5570937 0.5570937 0.5906713 0.5906713 0.6864276 0.6864276 0.7543252 0.7543252 0.9301303 0.9301303 0.9557889 0.9557889 1.1056709 1.1056709 1.2237246 1.2237246 1.2794792 1.2794792 1.4085617 1.4085617 1.4531989 1.4531989 1.4743516 1.4743516 1.6094403 1.6094403 1.6760331 1.6760331 1.9920790 1.9920790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02590 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850622 -1.9850622 -1.9849455 -1.9849455 -1.9825347 -1.9825347 -1.9797836 -1.9797836 -1.9791310 -1.9791310 -1.9787298 -1.9787298 -1.9768945 -1.9768945 -1.9755650 -1.9755650 -1.9745276 -1.9745276 -1.9729239 -1.9729239 -0.1651638 -0.1651638 -0.0062844 -0.0062844 0.2469262 0.2469262 0.2640598 0.2640598 0.3933887 0.3933887 0.4107534 0.4107534 0.4701027 0.4701027 0.5570783 0.5570783 0.5906572 0.5906572 0.6864320 0.6864320 0.7543150 0.7543150 0.9301687 0.9301687 0.9557782 0.9557782 1.1056515 1.1056515 1.2239692 1.2239692 1.2793623 1.2793623 1.4085644 1.4085644 1.4533667 1.4533667 1.4744019 1.4744019 1.6091287 1.6091287 1.6757978 1.6757978 1.9923636 1.9923636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02477 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850621 -1.9850621 -1.9849456 -1.9849456 -1.9825347 -1.9825347 -1.9797836 -1.9797836 -1.9791310 -1.9791310 -1.9787298 -1.9787298 -1.9768945 -1.9768945 -1.9755651 -1.9755651 -1.9745277 -1.9745277 -1.9729238 -1.9729238 -0.1651697 -0.1651697 -0.0062823 -0.0062823 0.2469887 0.2469887 0.2640708 0.2640708 0.3933174 0.3933174 0.4107391 0.4107391 0.4701033 0.4701033 0.5570635 0.5570635 0.5906436 0.5906436 0.6864361 0.6864361 0.7543052 0.7543052 0.9302055 0.9302055 0.9557679 0.9557679 1.1056328 1.1056328 1.2242052 1.2242052 1.2792484 1.2792484 1.4085675 1.4085675 1.4535275 1.4535275 1.4744511 1.4744511 1.6088296 1.6088296 1.6755722 1.6755722 1.9926370 1.9926370 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02365 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850620 -1.9850620 -1.9849458 -1.9849458 -1.9825347 -1.9825347 -1.9797835 -1.9797835 -1.9791311 -1.9791311 -1.9787298 -1.9787298 -1.9768945 -1.9768945 -1.9755652 -1.9755652 -1.9745277 -1.9745277 -1.9729238 -1.9729238 -0.1651754 -0.1651754 -0.0062803 -0.0062803 0.2470485 0.2470485 0.2640813 0.2640813 0.3932491 0.3932491 0.4107255 0.4107255 0.4701038 0.4701038 0.5570493 0.5570493 0.5906306 0.5906306 0.6864400 0.6864400 0.7542959 0.7542959 0.9302407 0.9302407 0.9557580 0.9557580 1.1056150 1.1056150 1.2244323 1.2244323 1.2791376 1.2791376 1.4085708 1.4085708 1.4536811 1.4536811 1.4744990 1.4744990 1.6085430 1.6085430 1.6753562 1.6753562 1.9928988 1.9928988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02252 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850618 -1.9850618 -1.9849460 -1.9849460 -1.9825347 -1.9825347 -1.9797835 -1.9797835 -1.9791311 -1.9791311 -1.9787298 -1.9787298 -1.9768945 -1.9768945 -1.9755652 -1.9755652 -1.9745278 -1.9745278 -1.9729237 -1.9729237 -0.1651807 -0.1651807 -0.0062784 -0.0062784 0.2471056 0.2471056 0.2640913 0.2640913 0.3931839 0.3931839 0.4107125 0.4107125 0.4701043 0.4701043 0.5570358 0.5570358 0.5906183 0.5906183 0.6864438 0.6864438 0.7542871 0.7542871 0.9302743 0.9302743 0.9557485 0.9557485 1.1055980 1.1055980 1.2246504 1.2246504 1.2790301 1.2790301 1.4085744 1.4085744 1.4538277 1.4538277 1.4745455 1.4745455 1.6082691 1.6082691 1.6751500 1.6751500 1.9931492 1.9931492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02140 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850617 -1.9850617 -1.9849461 -1.9849461 -1.9825347 -1.9825347 -1.9797835 -1.9797835 -1.9791312 -1.9791312 -1.9787298 -1.9787298 -1.9768945 -1.9768945 -1.9755653 -1.9755653 -1.9745278 -1.9745278 -1.9729237 -1.9729237 -0.1651859 -0.1651859 -0.0062766 -0.0062766 0.2471601 0.2471601 0.2641006 0.2641006 0.3931218 0.3931218 0.4107003 0.4107003 0.4701048 0.4701048 0.5570229 0.5570229 0.5906065 0.5906065 0.6864474 0.6864474 0.7542786 0.7542786 0.9303063 0.9303063 0.9557394 0.9557394 1.1055819 1.1055819 1.2248594 1.2248594 1.2789263 1.2789263 1.4085781 1.4085781 1.4539671 1.4539671 1.4745905 1.4745905 1.6080079 1.6080079 1.6749536 1.6749536 1.9933880 1.9933880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.0 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 99.8592929840088 Maximum CPU time: 94.1800000000000 blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02027 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850616 -1.9850616 -1.9849462 -1.9849462 -1.9825347 -1.9825347 -1.9797834 -1.9797834 -1.9791312 -1.9791312 -1.9787298 -1.9787298 -1.9768945 -1.9768945 -1.9755654 -1.9755654 -1.9745279 -1.9745279 -1.9729237 -1.9729237 -0.1651907 -0.1651907 -0.0062749 -0.0062749 0.2472119 0.2472119 0.2641095 0.2641095 0.3930627 0.3930627 0.4106886 0.4106886 0.4701052 0.4701052 0.5570107 0.5570107 0.5905954 0.5905954 0.6864507 0.6864507 0.7542706 0.7542706 0.9303367 0.9303367 0.9557308 0.9557308 1.1055666 1.1055666 1.2250589 1.2250589 1.2788262 1.2788262 1.4085819 1.4085819 1.4540994 1.4540994 1.4746339 1.4746339 1.6077595 1.6077595 1.6747670 1.6747670 1.9936151 1.9936151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01914 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850615 -1.9850615 -1.9849464 -1.9849464 -1.9825347 -1.9825347 -1.9797834 -1.9797834 -1.9791313 -1.9791313 -1.9787298 -1.9787298 -1.9768945 -1.9768945 -1.9755654 -1.9755654 -1.9745279 -1.9745279 -1.9729236 -1.9729236 -0.1651953 -0.1651953 -0.0062733 -0.0062733 0.2472611 0.2472611 0.2641178 0.2641178 0.3930068 0.3930068 0.4106777 0.4106777 0.4701057 0.4701057 0.5569991 0.5569991 0.5905848 0.5905848 0.6864539 0.6864539 0.7542631 0.7542631 0.9303656 0.9303656 0.9557225 0.9557225 1.1055521 1.1055521 1.2252488 1.2252488 1.2787302 1.2787302 1.4085858 1.4085858 1.4542246 1.4542246 1.4746756 1.4746756 1.6075241 1.6075241 1.6745902 1.6745902 1.9938304 1.9938304 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01802 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850614 -1.9850614 -1.9849465 -1.9849465 -1.9825347 -1.9825347 -1.9797834 -1.9797834 -1.9791313 -1.9791313 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755655 -1.9755655 -1.9745280 -1.9745280 -1.9729236 -1.9729236 -0.1651997 -0.1651997 -0.0062718 -0.0062718 0.2473074 0.2473074 0.2641256 0.2641256 0.3929541 0.3929541 0.4106674 0.4106674 0.4701060 0.4701060 0.5569882 0.5569882 0.5905749 0.5905749 0.6864570 0.6864570 0.7542560 0.7542560 0.9303927 0.9303927 0.9557148 0.9557148 1.1055384 1.1055384 1.2254289 1.2254289 1.2786384 1.2786384 1.4085897 1.4085897 1.4543426 1.4543426 1.4747156 1.4747156 1.6073016 1.6073016 1.6744234 1.6744234 1.9940338 1.9940338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01689 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850613 -1.9850613 -1.9849466 -1.9849466 -1.9825347 -1.9825347 -1.9797834 -1.9797834 -1.9791314 -1.9791314 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755656 -1.9755656 -1.9745280 -1.9745280 -1.9729236 -1.9729236 -0.1652038 -0.1652038 -0.0062703 -0.0062703 0.2473511 0.2473511 0.2641329 0.2641329 0.3929044 0.3929044 0.4106577 0.4106577 0.4701064 0.4701064 0.5569779 0.5569779 0.5905656 0.5905656 0.6864598 0.6864598 0.7542493 0.7542493 0.9304183 0.9304183 0.9557074 0.9557074 1.1055255 1.1055255 1.2255991 1.2255991 1.2785511 1.2785511 1.4085936 1.4085936 1.4544535 1.4544535 1.4747536 1.4747536 1.6070922 1.6070922 1.6742664 1.6742664 1.9942253 1.9942253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01577 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850612 -1.9850612 -1.9849467 -1.9849467 -1.9825347 -1.9825347 -1.9797833 -1.9797833 -1.9791314 -1.9791314 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755656 -1.9755656 -1.9745281 -1.9745281 -1.9729235 -1.9729235 -0.1652076 -0.1652076 -0.0062690 -0.0062690 0.2473920 0.2473920 0.2641397 0.2641397 0.3928580 0.3928580 0.4106487 0.4106487 0.4701068 0.4701068 0.5569683 0.5569683 0.5905568 0.5905568 0.6864625 0.6864625 0.7542430 0.7542430 0.9304422 0.9304422 0.9557005 0.9557005 1.1055135 1.1055135 1.2257592 1.2257592 1.2784684 1.2784684 1.4085975 1.4085975 1.4545572 1.4545572 1.4747896 1.4747896 1.6068959 1.6068959 1.6741195 1.6741195 1.9944048 1.9944048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01464 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850612 -1.9850612 -1.9849468 -1.9849468 -1.9825347 -1.9825347 -1.9797833 -1.9797833 -1.9791314 -1.9791314 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755657 -1.9755657 -1.9745281 -1.9745281 -1.9729235 -1.9729235 -0.1652111 -0.1652111 -0.0062678 -0.0062678 0.2474302 0.2474302 0.2641460 0.2641460 0.3928146 0.3928146 0.4106403 0.4106403 0.4701071 0.4701071 0.5569594 0.5569594 0.5905487 0.5905487 0.6864649 0.6864649 0.7542372 0.7542372 0.9304646 0.9304646 0.9556940 0.9556940 1.1055023 1.1055023 1.2259091 1.2259091 1.2783905 1.2783905 1.4086012 1.4086012 1.4546537 1.4546537 1.4748236 1.4748236 1.6067128 1.6067128 1.6739825 1.6739825 1.9945722 1.9945722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01351 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850611 -1.9850611 -1.9849469 -1.9849469 -1.9825347 -1.9825347 -1.9797833 -1.9797833 -1.9791315 -1.9791315 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755657 -1.9755657 -1.9745281 -1.9745281 -1.9729235 -1.9729235 -0.1652144 -0.1652144 -0.0062666 -0.0062666 0.2474655 0.2474655 0.2641518 0.2641518 0.3927745 0.3927745 0.4106325 0.4106325 0.4701074 0.4701074 0.5569511 0.5569511 0.5905412 0.5905412 0.6864672 0.6864672 0.7542318 0.7542318 0.9304852 0.9304852 0.9556881 0.9556881 1.1054919 1.1054919 1.2260484 1.2260484 1.2783176 1.2783176 1.4086048 1.4086048 1.4547432 1.4547432 1.4748554 1.4748554 1.6065431 1.6065431 1.6738556 1.6738556 1.9947275 1.9947275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01239 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850610 -1.9850610 -1.9849470 -1.9849470 -1.9825347 -1.9825347 -1.9797833 -1.9797833 -1.9791315 -1.9791315 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755657 -1.9755657 -1.9745282 -1.9745282 -1.9729234 -1.9729234 -0.1652175 -0.1652175 -0.0062656 -0.0062656 0.2474981 0.2474981 0.2641571 0.2641571 0.3927375 0.3927375 0.4106254 0.4106254 0.4701077 0.4701077 0.5569435 0.5569435 0.5905343 0.5905343 0.6864693 0.6864693 0.7542269 0.7542269 0.9305043 0.9305043 0.9556825 0.9556825 1.1054824 1.1054824 1.2261773 1.2261773 1.2782499 1.2782499 1.4086082 1.4086082 1.4548254 1.4548254 1.4748849 1.4748849 1.6063866 1.6063866 1.6737387 1.6737387 1.9948706 1.9948706 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01126 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850610 -1.9850610 -1.9849471 -1.9849471 -1.9825347 -1.9825347 -1.9797832 -1.9797832 -1.9791315 -1.9791315 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755658 -1.9755658 -1.9745282 -1.9745282 -1.9729234 -1.9729234 -0.1652202 -0.1652202 -0.0062646 -0.0062646 0.2475279 0.2475279 0.2641619 0.2641619 0.3927037 0.3927037 0.4106189 0.4106189 0.4701079 0.4701079 0.5569365 0.5569365 0.5905279 0.5905279 0.6864712 0.6864712 0.7542223 0.7542223 0.9305217 0.9305217 0.9556775 0.9556775 1.1054737 1.1054737 1.2262954 1.2262954 1.2781876 1.2781876 1.4086115 1.4086115 1.4549005 1.4549005 1.4749122 1.4749122 1.6062436 1.6062436 1.6736319 1.6736319 1.9950014 1.9950014 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01014 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850609 -1.9850609 -1.9849472 -1.9849472 -1.9825347 -1.9825347 -1.9797832 -1.9797832 -1.9791316 -1.9791316 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755658 -1.9755658 -1.9745282 -1.9745282 -1.9729234 -1.9729234 -0.1652227 -0.1652227 -0.0062637 -0.0062637 0.2475549 0.2475549 0.2641663 0.2641663 0.3926731 0.3926731 0.4106131 0.4106131 0.4701081 0.4701081 0.5569302 0.5569302 0.5905222 0.5905222 0.6864730 0.6864730 0.7542183 0.7542183 0.9305374 0.9305374 0.9556729 0.9556729 1.1054658 1.1054658 1.2264026 1.2264026 1.2781307 1.2781307 1.4086145 1.4086145 1.4549685 1.4549685 1.4749370 1.4749370 1.6061141 1.6061141 1.6735352 1.6735352 1.9951200 1.9951200 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00901 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850609 -1.9850609 -1.9849472 -1.9849472 -1.9825347 -1.9825347 -1.9797832 -1.9797832 -1.9791316 -1.9791316 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755658 -1.9755658 -1.9745282 -1.9745282 -1.9729234 -1.9729234 -0.1652250 -0.1652250 -0.0062629 -0.0062629 0.2475791 0.2475791 0.2641702 0.2641702 0.3926457 0.3926457 0.4106078 0.4106078 0.4701083 0.4701083 0.5569245 0.5569245 0.5905171 0.5905171 0.6864745 0.6864745 0.7542146 0.7542146 0.9305515 0.9305515 0.9556687 0.9556687 1.1054587 1.1054587 1.2264989 1.2264989 1.2780794 1.2780794 1.4086173 1.4086173 1.4550293 1.4550293 1.4749594 1.4749594 1.6059980 1.6059980 1.6734486 1.6734486 1.9952262 1.9952262 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00788 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850608 -1.9850608 -1.9849473 -1.9849473 -1.9825347 -1.9825347 -1.9797832 -1.9797832 -1.9791316 -1.9791316 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755659 -1.9755659 -1.9745283 -1.9745283 -1.9729234 -1.9729234 -0.1652269 -0.1652269 -0.0062622 -0.0062622 0.2476004 0.2476004 0.2641736 0.2641736 0.3926216 0.3926216 0.4106032 0.4106032 0.4701085 0.4701085 0.5569195 0.5569195 0.5905126 0.5905126 0.6864759 0.6864759 0.7542114 0.7542114 0.9305639 0.9305639 0.9556651 0.9556651 1.1054525 1.1054525 1.2265841 1.2265841 1.2780339 1.2780339 1.4086197 1.4086197 1.4550829 1.4550829 1.4749793 1.4749793 1.6058955 1.6058955 1.6733721 1.6733721 1.9953199 1.9953199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00676 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850608 -1.9850608 -1.9849474 -1.9849474 -1.9825347 -1.9825347 -1.9797832 -1.9797832 -1.9791316 -1.9791316 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755659 -1.9755659 -1.9745283 -1.9745283 -1.9729234 -1.9729234 -0.1652286 -0.1652286 -0.0062616 -0.0062616 0.2476189 0.2476189 0.2641765 0.2641765 0.3926006 0.3926006 0.4105992 0.4105992 0.4701087 0.4701087 0.5569152 0.5569152 0.5905087 0.5905087 0.6864771 0.6864771 0.7542086 0.7542086 0.9305747 0.9305747 0.9556619 0.9556619 1.1054471 1.1054471 1.2266582 1.2266582 1.2779942 1.2779942 1.4086219 1.4086219 1.4551294 1.4551294 1.4749967 1.4749967 1.6058066 1.6058066 1.6733059 1.6733059 1.9954013 1.9954013 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00563 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850607 -1.9850607 -1.9849474 -1.9849474 -1.9825346 -1.9825346 -1.9797832 -1.9797832 -1.9791316 -1.9791316 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755659 -1.9755659 -1.9745283 -1.9745283 -1.9729233 -1.9729233 -0.1652301 -0.1652301 -0.0062611 -0.0062611 0.2476346 0.2476346 0.2641790 0.2641790 0.3925829 0.3925829 0.4105958 0.4105958 0.4701088 0.4701088 0.5569116 0.5569116 0.5905054 0.5905054 0.6864781 0.6864781 0.7542062 0.7542062 0.9305839 0.9305839 0.9556592 0.9556592 1.1054425 1.1054425 1.2267210 1.2267210 1.2779605 1.2779605 1.4086238 1.4086238 1.4551688 1.4551688 1.4750114 1.4750114 1.6057313 1.6057313 1.6732497 1.6732497 1.9954702 1.9954702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00450 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850607 -1.9850607 -1.9849474 -1.9849474 -1.9825346 -1.9825346 -1.9797832 -1.9797832 -1.9791317 -1.9791317 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755659 -1.9755659 -1.9745283 -1.9745283 -1.9729233 -1.9729233 -0.1652313 -0.1652313 -0.0062607 -0.0062607 0.2476475 0.2476475 0.2641811 0.2641811 0.3925683 0.3925683 0.4105931 0.4105931 0.4701089 0.4701089 0.5569086 0.5569086 0.5905026 0.5905026 0.6864789 0.6864789 0.7542043 0.7542043 0.9305913 0.9305913 0.9556571 0.9556571 1.1054388 1.1054388 1.2267725 1.2267725 1.2779327 1.2779327 1.4086254 1.4086254 1.4552009 1.4552009 1.4750236 1.4750236 1.6056696 1.6056696 1.6732038 1.6732038 1.9955266 1.9955266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00338 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850607 -1.9850607 -1.9849475 -1.9849475 -1.9825346 -1.9825346 -1.9797832 -1.9797832 -1.9791317 -1.9791317 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755659 -1.9755659 -1.9745283 -1.9745283 -1.9729233 -1.9729233 -0.1652322 -0.1652322 -0.0062604 -0.0062604 0.2476575 0.2476575 0.2641826 0.2641826 0.3925570 0.3925570 0.4105909 0.4105909 0.4701090 0.4701090 0.5569062 0.5569062 0.5905005 0.5905005 0.6864796 0.6864796 0.7542028 0.7542028 0.9305972 0.9305972 0.9556553 0.9556553 1.1054359 1.1054359 1.2268126 1.2268126 1.2779111 1.2779111 1.4086266 1.4086266 1.4552260 1.4552260 1.4750330 1.4750330 1.6056217 1.6056217 1.6731681 1.6731681 1.9955705 1.9955705 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00225 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850607 -1.9850607 -1.9849475 -1.9849475 -1.9825346 -1.9825346 -1.9797832 -1.9797832 -1.9791317 -1.9791317 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755659 -1.9755659 -1.9745283 -1.9745283 -1.9729233 -1.9729233 -0.1652329 -0.1652329 -0.0062602 -0.0062602 0.2476646 0.2476646 0.2641838 0.2641838 0.3925489 0.3925489 0.4105894 0.4105894 0.4701090 0.4701090 0.5569046 0.5569046 0.5904990 0.5904990 0.6864800 0.6864800 0.7542017 0.7542017 0.9306013 0.9306013 0.9556541 0.9556541 1.1054338 1.1054338 1.2268413 1.2268413 1.2778956 1.2778956 1.4086275 1.4086275 1.4552438 1.4552438 1.4750398 1.4750398 1.6055874 1.6055874 1.6731426 1.6731426 1.9956018 1.9956018 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00113 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850607 -1.9850607 -1.9849475 -1.9849475 -1.9825346 -1.9825346 -1.9797831 -1.9797831 -1.9791317 -1.9791317 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755660 -1.9755660 -1.9745283 -1.9745283 -1.9729233 -1.9729233 -0.1652333 -0.1652333 -0.0062600 -0.0062600 0.2476689 0.2476689 0.2641844 0.2641844 0.3925441 0.3925441 0.4105885 0.4105885 0.4701091 0.4701091 0.5569036 0.5569036 0.5904981 0.5904981 0.6864803 0.6864803 0.7542011 0.7542011 0.9306038 0.9306038 0.9556534 0.9556534 1.1054326 1.1054326 1.2268585 1.2268585 1.2778863 1.2778863 1.4086281 1.4086281 1.4552546 1.4552546 1.4750439 1.4750439 1.6055668 1.6055668 1.6731272 1.6731272 1.9956207 1.9956207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.50000 U MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850607 -1.9850607 -1.9849475 -1.9849475 -1.9825346 -1.9825346 -1.9797831 -1.9797831 -1.9791317 -1.9791317 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755660 -1.9755660 -1.9745283 -1.9745283 -1.9729233 -1.9729233 -0.1652334 -0.1652334 -0.0062600 -0.0062600 0.2476703 0.2476703 0.2641847 0.2641847 0.3925425 0.3925425 0.4105882 0.4105882 0.4701091 0.4701091 0.5569032 0.5569032 0.5904978 0.5904978 0.6864804 0.6864804 0.7542009 0.7542009 0.9306046 0.9306046 0.9556531 0.9556531 1.1054322 1.1054322 1.2268643 1.2268643 1.2778832 1.2778832 1.4086282 1.4086282 1.4552581 1.4552581 1.4750452 1.4750452 1.6055600 1.6055600 1.6731221 1.6731221 1.9956269 1.9956269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 19 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 7.40029501914978 Maximum CPU time: 7.04000000000000